[QE-users] [SPAM] atomic positions/coordinates for single molecule

[Kazume NISHIDATE]

Besides, the CCCBDB has geometric data for some molecules.

https://cccbdb.nist.gov/alldata1x.asp





西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/