Bell and Dean Model for Vitreous Silica
Description
These data are from the paper: R. J. Bell and P. Dean (1972), “The structure of vitreous silica: Validity of the random network theory”, Philosophical Magazine, 25:6, 1381-1398. The appendix contains a list of 614 atomic positions of Si and O atoms based on a physical ball and stick model and provides one of the first random network representations for vitreous silica. The data consist of 614 rows of atoms with the identical structure of Appendix's Table 4 of the Bell and Dean paper: Atom number, atom number of neighbor #1, atom number of neighbor #2, atom number of neighbor #3, atom number of neighbor #4, atomic coordinate x, atomic coordinate y, atomic coordinate z The only mistake in the Appendix to the paper appears to be atom #173. The corrected atom is position (x,y,z) = (1964.3, 522.3, 1220.6). The original data are in convenient units and the conversion to physical units is given by: 556.2 units = 1 nm.
Files
Steps to reproduce
Input atomic positions by hand from the appendix into a spreadsheet. Fixed errors by recomputing the neighbors list using a cutoff of 109.5 (ignoring neighbors over 109.5 and keeping neighbors with Euclidean distances less than this). Compared neighbor list with the neighbors list included in the appendix of the Bell and Dean paper. Found one error in 173 and corrected it according to the procedure in the associated Data in Brief article.