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Quick Build function #221

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qzhu2017 opened this issue Jun 27, 2023 · 3 comments
Closed

Quick Build function #221

qzhu2017 opened this issue Jun 27, 2023 · 3 comments
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enhancement New feature or request

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@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'

@qzhu2017
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as well as topology strings

@qzhu2017 qzhu2017 self-assigned this Jul 22, 2023
@qzhu2017 qzhu2017 added the enhancement New feature or request label Jul 22, 2023
@qzhu2017
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Major Feature enhancement for v0.6.0

qzhu2017 added a commit that referenced this issue Sep 5, 2024
@qzhu2017
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>>> 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]

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