Extract the space group generators from Bilbao Crystallographic Server.
hongy...@gmail.com
hongyi.zhao at gmail.com
Thu Jul 14 05:06:43 EDT 2022
I'm trying to extract the matrix data of "ITA-Setting F d -3 m [origin 1]" listed here [1], and then building an augmented matrix for each of them by adding the last row as "[0, 0, 0, 1]". In short, the following form is the ultimate-desired result:
[[[1, 0, 0, 0], [0, 1, 0, 0], [0, 0,1, 0], [0, 0, 0, 1]],
[[-1, 0, 0, 1], [0,-1, 0, 1/2], [0, 0, 1, 1/2], [0, 0, 0, 1]],
[[-1, 0, 0, 1/2], [0, 1, 0, 1/2], [0, 0,-1, 1], [0, 0, 0, 1]],
[[0, 0, 1, 0], [1, 0, 0, 0], [0, 1, 0, 0], [0, 0, 0, 1]],
[[0, 1, 0, 3/4], [1, 0, 0, 1/4], [0, 0, -1, 3/4], [0, 0, 0, 1]],
[[-1, 0, 0, 1/4], [0, -1, 0, 1/4], [0, 0, -1, 1/4], [0, 0, 0, 1]],
[[1, 0, 0, 0], [0, 1, 0, 1/2], [0, 0, 1, 1/2], [0, 0, 0, 1 ]],
[[1, 0, 0, 1/2], [0, 1, 0, 0], [0, 0, 1, 1/2], [0, 0, 0, 1]]]
Any hints/tips/tricks for achieving this aim will be appreciated.
[1] https://www.cryst.ehu.es/cgi-bin/cryst/programs//nph-trgen?gnum=227&what=gen&trmat=a-1/8,b-1/8,c-1/8&unconv=F%20d%20-3%20m%20:1&from=ita
Regards,
Zhao
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