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jlopez141 / pyCSH

pyCSH: automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures.
GNU General Public License v2.0
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Adaptation for other Tobermorite models #8

Open AQ27na opened 1 month ago

AQ27na commented 1 month ago

Hi, I have read the article and the example is for 14 Å Tobermorite. And if it is appropriate to generate other kinds of Tobermorite, like 9 Å, 11 Å.

casarziga commented 1 month ago

It is not possible. Some of them have Q3 silicates, which are not supported by the code. As well as, slight deviations in the atomic structure. The choice for Tob 14 as a model system for CSH is because with its B11b subcell you can fit the CSH XRD pattern: https://doi.org/10.1111/j.1551-2916.2008.02484.x https://doi.org/10.1016/j.cemconres.2018.01.007