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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
234 stars 59 forks source link

Quick Build function #221

Open qzhu2017 opened 1 year ago

qzhu2017 commented 1 year ago

A list of prototypes for quick build

Name: 'diamond' Spg: 227, Element: ['C'] wp: [['8a']] l: 3.56

Name: 'zincblende' Spg: 216, Element: ['Zn', 'S'] wp: [[], []] l: 5.41

Name: 'rocksalt' Spg: Element: ['Zn', 'S'] wp: l:

Name: 'wurzite' Name: 'graphite' Name: 'alpha quartz' Name: 'beta quartz' Name: 'alpha cristobalite' Name: 'beta cristobalite'

qzhu2017 commented 11 months ago

as well as topology strings

qzhu2017 commented 11 months ago

Major Feature enhancement for v0.6.0