How does the material studio calculate the occupancy in the crystal lattice?

Vaithinathan Karthikeyan @Vaithinathan-Karthikeyan

06 October 2016 1 10K Report

A Zn 0.07915 0.24483 0.40273 267.99454 Uiso 0.90

B Zn 0.17820 0.43400 0.030001 253.00110 Uiso 0.07

C Zn 0.23910 0.45530 0.20930 316.99600 Uiso 0.07

D Zn 0.13100 0.23300 0.27800 127.00610 Uiso 0.03

The last column shows the occupancy of Zn atoms, how is it calculated by Material studio ?

Viorel Chihaia

Material Studio allows the setting of the occupancy. Choose View/Explorers/Properties Explorer and select one or more atoms. By double-click on Occupancy you may edit it. You can use Virtual Crystal Approximation within CASTEP in order to model the disorder in solids.

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