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 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes. Corrigendum
aBragg Institute, Australian Nuclear Science and Technology Organisation (ANSTO), New Illawarra Road, Lucas Heights, New South Wales 2234, Australia
*Correspondence e-mail: mts@ansto.gov.au, max@ansto.gov.au
An equation in the article by Sale & Avdeev [J. Appl. Cryst. (2012), 45, 1054–1056] is corrected.
Keywords: bond-valence sums; bond-valence sum mapping; bond-valence energy landscape; isosurfaces; automation; ion-conduction pathways; topology; CIF; Perl; Materials Studio.
In the article by Sale & Avdeev (2012![[Sale, M. & Avdeev, M. (2012). J. Appl. Cryst. 45, 1054-1056.]](../../../../../../logos/arrows/j_arr.gif "Sale, M. & Avdeev, M. (2012). J. Appl. Cryst. 45, 1054-1056.")
), some of the brackets in equation (2) are misplaced. Equation (2) in the original article reads as follows:
![[{\rm BVEL}_{+/-} = \sum \limits_{j = 1}^N \left ( {m_j} {D_0} \left \{ \exp \left [ \alpha \left ( R_{\rm min} - {d_j} \right ) \right ] - 1 \right \} ^2 - 1 \right ). \eqno(2)]](teximages/to9016fd1.gif)
This should be changed to the following:
![[{\rm BVEL}_{+/-} = \sum \limits_{j = 1}^N \left [ {m_j} {D_0} \left(\left \{ \exp \left [ \alpha \left ( R_{\rm min} - {d_j} \right ) \right ] - 1 \right \} ^2 - 1\right) \right ]. \eqno(2)]](teximages/to9016fd2.gif)
The original code does not have this problem. Therefore, the figures and calculated results are not affected.
References
Sale, M. & Avdeev, M. (2012). J. Appl. Cryst. 45, 1054–1056. Web of Science CrossRef CAS IUCr Journals Google Scholar
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