I am not sure if this is a bug or not. But, I have noticed some Hall symbols in spg_database.c differ from the list of Hall symbols in International Tables for Crystallography Vol. B (ITB).
In spglib, the so-called "V entry" in Hall symbols is not consistent with ITB: For example, in Table A1.4.2.7 of ITB, No. 151 is represented as P 31 2 (0 0 4). On the other hand, spg_database.c represents it as P 31 2c (0 0 1).
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{151, "D3^3 ", "P 31 2c (0 0 1) ", "P 3_1 1 2 ", "P 3_1 1 2 ", "P3_112 ", " ", PRIMITIVE, 18 }, /* 440 */ |
I am not sure if this is a bug or not. But, I have noticed some Hall symbols in
spg_database.cdiffer from the list of Hall symbols in International Tables for Crystallography Vol. B (ITB).In
spglib, the so-called "V entry" in Hall symbols is not consistent with ITB: For example, in Table A1.4.2.7 of ITB, No. 151 is represented asP 31 2 (0 0 4). On the other hand,spg_database.crepresents it asP 31 2c (0 0 1).spglib/src/spg_database.c
Line 480 in 188e6a5