xyz to cif coversion incorrect
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Melissa Lucero
Oct 1, 2013, 10:40:56 AM10/1/13
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Recently, an attempt to convert an xyz file to a cif file failed miserably
. A collaborator using Materials Studio noticed an empty "buffer" region around the otherwise perfect unit cell. Numerous attempts to generate a unit cell without the extra space have all failed. The structure is P1 triclinic and will be used in periodic calculations, so the extra space is an issue. I was recently told "Vesta can't do xyz to cif conversions correctly." Is this really true?
. A collaborator using Materials Studio noticed an empty "buffer" region around the otherwise perfect unit cell. Numerous attempts to generate a unit cell without the extra space have all failed. The structure is P1 triclinic and will be used in periodic calculations, so the extra space is an issue. I was recently told "Vesta can't do xyz to cif conversions correctly." Is this really true?
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