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kbarros committed Oct 27, 2024
1 parent 4263ac9 commit 0078703
Showing 1 changed file with 5 additions and 6 deletions.
11 changes: 5 additions & 6 deletions src/Symmetry/SpacegroupData.jl
Original file line number Diff line number Diff line change
Expand Up @@ -94,12 +94,11 @@ function standard_setting_for_hall_number(hall_number)
Sunny.standard_setting[Sunny.all_spacegroup_types[hall_number].number]
end

# For each Hall number 1..530, define the operation P that transforms to the
# standard setting of the associated spacegroup number. The corresponding Hall
# numbers for these standard settings are listed in `standard_setting`. Data is
# sourced from PyXTal,
# For each Hall number 1..530, a string representation of the affine
# transformation that maps lattice vectors to the ITA standard setting of the
# associated spacegroup number. The Hall numbers of these standard settings are
# listed in `standard_setting`. Data is sourced from PyXTal,
# https://github.com/MaterSim/PyXtal/blob/1ba044cace1815d450e476a1fcb2fe8cb5798923/pyxtal/database/HM_Full.csv

const mapping_to_standard_setting_repr = [
"a,b,c", "a,b,c", "a,b,c", "c,a,b", "b,c,a", "a,b,c", "c,a,b", "b,c,a",
"a,b,c", "c,-b,a", "c,b,-a-c", "c,a,b", "a,c,-b", "-a-c,c,b", "b,c,a",
Expand Down Expand Up @@ -189,7 +188,7 @@ function mapping_to_standard_setting(hall_number)
# These steps were determined empirically by comparison with the Bilbao
# server, which lists setting strings and P matrices simultaneously.
op = parse_op(replace(mapping_to_standard_setting_repr[hall_number],
"a"=>"x", "b"=>"y", "c"=>"z"))
"a"=>"x", "b"=>"y", "c"=>"z"))
P = op.R'
p = op.T
return SymOp(P, p)
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