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Published 20 hours ago • verified publisher icon lipelopesoliveira

Add new S4 and R4 building blocks

Open lipelopesoliveira opened this issue 10 months ago • 0 comments

This PR adds new functionalities and building blocks as result of #32 and #57.

The new method Framework.make_cubic() generates a cubic super-cell with the structure, allowing the creation of membranes or perpendicular boxes easier. The result is not necessarily a cubic unit cell, but a cell with angles equal to 90 and cell parameters as close as possible to cubic.

The new building blocks are:

  • L2
    • NAP2
  • S4:
    • OTPR
    • TBPR
  • R4
    • ATTP
    • PRLN
    • TPLN
    • ETKB

Closes #32, Closes #57

lipelopesoliveira avatar Apr 27 '24 17:04 lipelopesoliveira