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When featurizing a Crystallographic Information File with CFID, descriptors like "C-m" are listed as "Elastic constants of an element from JARVIS-DFT (total 36)". What is the meaning of that m-th constant? What does mean "elastic constant" of an element (atom?)? And why are they 36?
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These are elastic constants of an element's ground state solid phase, so for example, FCC Aluminum's 6x6 elastic tensors, which are flattened into 6x6 = 36 dimension array. Hope this helps.
giotre
changed the title
Elastic constants Jarvis DFT
Descriptors meaning Jarvis DFT
Mar 10, 2022
Thank you, now it's clear.
I have only another question: what is the meaning of vpa, "Volume per atom of the cell"? Taken a cell, is it the average volume of an atom? And, if so, what would be the difference with vol_pa?
When featurizing a Crystallographic Information File with CFID, descriptors like "C-m" are listed as "Elastic constants of an element from JARVIS-DFT (total 36)". What is the meaning of that m-th constant? What does mean "elastic constant" of an element (atom?)? And why are they 36?
The text was updated successfully, but these errors were encountered: