Data associated with Materials Project IDs

Initial crystal structures used to calculate data in this section were obtained from the Materials Project.

About crystal structure and citation

Phonon calculations shown in this section were performed using the crystal structures obtained as follows:

  1. Initial crystal structures were obtained from the Materials Project.
  2. Each crystal structure was symmetrized and standardized using spglib with the tolerance distance of 0.1 angstrom before starting phonon calculation.

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.

We employed pymatgen to communicate with the Materials Project via the Materials API. The pymatgen citation is shown below:

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

The citation for the Materials API (the Materials Project citation) is as follows:

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

We greatly appreciate the Materials Project and pymatgen.

List of data

The contents of this web site are licensed under a Creative Commons Attribution 4.0 International License unless another license is specially mentioned in each web page.

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.