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. 2017 Jan 31;4:160125. doi: 10.1038/sdata.2016.125

Table 1. JSON keys for metadata and their descriptions.

Key DataType Description
Search string for the system’s element type, e.g., Ni-Al
Mpid string materials project id, e.g., mp-134. Corresponding DFT data are available at https://www.materialsproject.org/materials/mpid
Totenergy number total energy of the system (unit eV)
Energy number energy per atom of the system (unit eV)
elastic_matrix number the elastic constant matrix (unit GPa)
Bv number Voigt bulk modulus (unit GPa)
Gv number Voigt shear modulus (unit GPa)
composition string the chemical composition of the system
Forcefield string the potential file used in the calculation