Item _atom_site_anisotrop.U[3][3]

Description

              The [3][3] element of the standard anisotropic atomic
               displacement matrix U, which appears in the structure factor
               term as:

               T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]}

               h  = the Miller indices
               a* = the reciprocal space cell lengths

               These matrix elements may appear with atomic coordinates
               in the ATOM_SITE category, or they may appear in the separate
               ATOM_SITE_ANISOTROP category, but they may not appear in both
               places. Similarly, anisotropic displacements may appear as
               either B's or U's, but not as both.

               The unique elements of the real symmetric matrix are
               entered by row.

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Subcategories

• matrix