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many inequivalent sites, all w/the same description

Open computron opened this issue 7 years ago • 2 comments

the description is a bit clunky when sites are symmetrically inequivalent, but have the same description nevertheless

(py37) computron-7:~ ajain$ robocrys mp-7631

SiC is Moissanite-6H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si(1)4+ is bonded to one C(2)4- and three equivalent C(1)4- atoms to form corner-sharing SiC4 tetrahedra. The Si(1)–C(2) bond length is 1.90 Å. All Si(1)–C(1) bond lengths are 1.89 Å. In the second Si4+ site, Si(2)4+ is bonded to one C(3)4- and three equivalent C(2)4- atoms to form corner-sharing SiC4 tetrahedra. The Si(2)–C(3) bond length is 1.90 Å. All Si(2)–C(2) bond lengths are 1.89 Å. In the third Si4+ site, Si(3)4+ is bonded to one C(1)4- and three equivalent C(3)4- atoms to form corner-sharing SiC4 tetrahedra. The Si(3)–C(1) bond length is 1.90 Å. All Si(3)–C(3) bond lengths are 1.90 Å. There are three inequivalent C4- sites. In the first C4- site, C(1)4- is bonded to one Si(3)4+ and three equivalent Si(1)4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C(2)4- is bonded to one Si(1)4+ and three equivalent Si(2)4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C(3)4- is bonded to one Si(2)4+ and three equivalent Si(3)4+ atoms to form corner-sharing CSi4 tetrahedra.

computron avatar Dec 19 '18 21:12 computron

This is another case where a --group-similar-sites would be beneficial.

utf avatar Dec 19 '18 21:12 utf

Probably have that be on by default then? Not sure if I was the one that told you not to do this, but if so, ignore past me!

computron avatar Dec 19 '18 21:12 computron