[Dataset request] Charting the complete elastic properties of inorganic crystalline compounds

[gpwolfe]

Name

Gregory Wolfe

Email

gw2338@nyu.edu

Dataset name

Charting the complete elastic properties of inorganic crystalline compounds

Authors

de Jong, Maarten; Chen, Wei; Angsten, Thomas; Jain, Anubhav; Notestine, Randy; Gamst, Anthong; Sluiter, Marcel; Ande, Chaitanya Krishna; van der Zwaag, Sybrand; Plata, Jose J.; Toher, Cormac; Curtarolo, Stefano; Ceder, Gerbrand; Persson, Kristin A.; Asta, Mark

Publication link

https://doi.org/10.1038/sdata.2015.9

Data link

doi.org/10.18126/9fg1-528u

Additional links

No response

Dataset description

Abstract: "The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design."
Foundry abstract: "Dataset containing DFT-calculated elastic properties for 1181 materials"

File details

csv file w/ cells to be parsed as files (pymatgen, CIF, POSCAR)
1181 configurations

Method

DFT

Method (other)

No response

Software

None

Software (other)

No response

Software version(s)

No response

Additional details

No response

Property types

No response

Other/additional property

No response

Property details

No response

Elements

No response

Number of Configurations

No response

Naming convention

No response

Configuration sets

No response

Configuration labels

No response

Distribution license

Creative Commons Attribution 4.0 International License

Permissions

• I confirm that I have the necessary permissions to submit this dataset