A large boost was given to the applicability of comprehensive validation for both x-ray and NMR as of February 1, 2008, when the worldwide Protein Data Bank ( wwPDB ) made mandatory the deposition of experimental data along with atomic coordinates.
12.
Insertion of this in to the Hellmann Feynman theorem returns the force on the x-component of the given nucleus in terms of the electronic density ( " ? " ( "'r "') ) and the atomic coordinates and nuclear charges:
13.
There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the following lines.
14.
Atomic coordinates, site occupancies and isotropic displacement factors are listed in table VII . Although a very small amount of carbon ( less than 2 wt % ! ) plays an important role in the phase stability, carbon does not have its own sites but shares with boron two interstitial sites B / C15 and B / C16.
15.
During 1985-1987 Tsu served as the amorphous silicon program group leader at the National Renewable Energy Laboratory ( then known as SERI, Solar Energy Research Institute ) in Golden, CO . His theoretical derivation of the relationship between the optical absorption and disorder in amorphous silicon and germanium in terms of fundamental constants shows that the slope of the Tauc plot is uniquely determined by the oscillator strength of the transition, the deformation potential and the mean deviation of the atomic coordinates obtained from the RDF.
