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![[Figure 1]](ui5001fig1mag.jpg)
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Figure 1
Designing non-polar and charge-neutral mineral surfaces requires an automated pipeline. The surface slab consists of a unit cell (light tan) populated by atomic species (dark tan). An initial estimate of the oxidation states based on the structure stoichiometry followed by clustering methods allows identification of the cationic (blue) and polyatomic anionic (orange) species as a preliminary guess for the slab-generating pipeline (gray arrows). Initial non-polarity is achieved in the anion scaffold after removal of incomplete anionic clusters and cations by sequentially removing full anionic clusters. This is followed by re-incorporation of the cations in their original positions and sequential removal along both ends until global non-polarity and charge neutrality is achieved. Red arrows indicate filtering sub-processes to remove structures with fixed polar patterns. |
![[Figure 1]](ui5001fig1.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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