Initial crystal structures used to calculate data in this section were obtained from the Materials Project.
Phonon calculations shown in this section were performed using the crystal structures obtained as follows:
For the reason of (1), if you use the data in this section, we ask you the Materials Project citation as follows:
A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions) The Materials Project: A materials genome approach to accelerating materials innovation APL Materials, 2013, 1(1), 011002. doi:10.1063/1.4812323
The cyrstal structures in (1) can be computational results of the Materials Project performed using crystal structure information from other data sources. In each crystal page of the Materials Project, you may find the original ICSD numbers of the crystal structures and respective citations.
Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A. Persson, Gerbrand Ceder. Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis. Computational Materials Science, 2013, 68, 314-319. doi:10.1016/j.commatsci.2012.10.028
S. P. Ong, S. Cholia, A. Jain, M. Brafman, D. Gunter, G. Ceder, and K. A. Persson The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Computational Materials Science, 2015, 97, 209–215. doi:10.1016/j.commatsci.2014.10.037
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The data are generated by automated first-principles phonon calculations. Basically these data in every entry are not well examined, therefore some are considered wrong.
The characters “dtgq” besides the compound names show available plots of phonon-DOS (d), thermal properties at constant volume (t), mode-Gruneisen parameters (g), and physical properties at 0GPa (q), respectively.