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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'
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as well as topology strings
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Major Feature enhancement for v0.6.0
add from_prototype function #221
13e7336
>>> from pyxtal import pyxtal >>> c = pyxtal() >>> c.from_prototype('graphite') >>> c ------Crystal from Build------ Dimension: 3 Composition: C4 Group: P 63/m m c (194) 2.4600, 2.4600, 6.7000, 90.0000, 90.0000, 120.0000, hexagonal Wyckoff sites: C @ [ 0.3333 0.6667 0.2500], WP [2c] Site [-622m2] C @ [ 0.0000 0.0000 0.2500], WP [2b] Site [-622m2]
qzhu2017
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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'
The text was updated successfully, but these errors were encountered: