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For this trigonal cell (calcite) there is a bug in unitcell.py:
uc = ImageD11.unitcell.unitcell([ 6.36,6.36,6.36,46.1,46.1,46.1], 'P') uc.makerings(0.4) for d, hl in uc.ringhkls.items(): print("M=",len(hl),str(hl),d)
The last 3 peaks are not the right multiplicity, I guess the hkl loops were cut short early:
M= 2 [(-1, -1, -1), (1, 1, 1)] 0.176276802603041 M= 6 [(-1, 0, 0), (0, -1, 0), (0, 0, -1), (0, 0, 1), (0, 1, 0), (1, 0, 0)] 0.23918270263279137 M= 6 [(-1, -1, 0), (-1, 0, -1), (0, -1, -1), (0, 1, 1), (1, 0, 1), (1, 1, 0)] 0.2599349962664579 M= 4 [(-2, -1, -1), (-1, -2, -1), (-1, -1, -2), (1, 1, 2)] 0.33014777065022277 M= 1 [(-2, -2, -2)] 0.352553605206082 M= 3 [(-2, -2, -1), (-1, -2, -2), (-2, -1, -2)] 0.37426068668945656
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For this trigonal cell (calcite) there is a bug in unitcell.py:
The last 3 peaks are not the right multiplicity, I guess the hkl loops were cut short early:
The text was updated successfully, but these errors were encountered: