Extract the space group generators from Bilbao Crystallographic Server.
Dan Stromberg
drsalists at gmail.com
Thu Jul 14 22:06:31 EDT 2022
It's good to include what you want to see as output, but it's important to
also include what you have as input.
It's also good to include what you've coded so far. It's considered good
etiquette to give it a try yourself before asking the list.
On Thu, Jul 14, 2022 at 1:03 PM hongy... at gmail.com <hongyi.zhao at gmail.com>
wrote:
> 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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