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core
core
dimer
element
molecule
wolf
crystal
crystal
asymmetric_unit
crystal
fingerprint
point_group
powder
space_group
symmetry_operation
unit_cell
wulff
descriptors
descriptors
symmetry_function_ani1
exe
exe
exe
gaussian
gulp
tonto
xtb
ext
ext
charges
cosmo
crystal
cx
elastic_tensor
excitations
solvation_parameters
traj
vasp
fmt
fmt
ascii
cif
crystal17
cube
fchk
gaussian_log
gen
gmf
grd
gulp
mol2
nwchem
pdb
sdf
shelx
smiles
tmol
vasp
xtb
xyz_file
interpolate
interpolate
density
lerp
ints
ints
lebedev
solvation
mc
mc
_mc
lookup_tables
opt
opt
gulp
xtb
shape
shape
assoc_legendre
convex_hull
reconstruct
shape_descriptors
sht
surface
util
util
color
dict
exe
mesh
num
path
text
unit
util
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