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Descriptors meaning Jarvis DFT #227

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giotre opened this issue Mar 7, 2022 · 2 comments
Open

Descriptors meaning Jarvis DFT #227

giotre opened this issue Mar 7, 2022 · 2 comments

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@giotre
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giotre commented Mar 7, 2022

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?

@knc6
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knc6 commented Mar 7, 2022

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 giotre changed the title Elastic constants Jarvis DFT Descriptors meaning Jarvis DFT Mar 10, 2022
@giotre
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giotre commented 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?

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