# nanoSCULPT: A tool to generate complex and realistic configurations for atomistic simulations
# @authors: A. Prakash, M. Hummel, S. Schmauder and E. Bitzek, 2011
#
#
# NanoSculpt sample parameter file
# Uses the Teddy bear as the enclosed volume

# Crystal structure
structure  fcc  

# Epsilon added to prevent rounding errors epsilon
epsilon      0.0001

# Input and Output file names
eingabe      teddy_scaled.obj
outfile      Teddy.pos

# Starting value for atom numbering 
startnr         1   

# element / structure information
atomtype    0    # atom type. Important for composite structures
mass     26.981538
lattice_const   4.05


#shift vector for diamond shift lattice - NOT FOR SHIFTING THE CENTER!!
shiftvec        0 0 0       # vector to shift the atoms

#shift center from where atoms are to be filled
#center_shift    1.0  1.0  1.0

#custom box limits --> if the geometric limits of the point data is not to be used
custom_box      1
box_minimal     0.0     0.0     0.0
box_maximal     500.0   500.0   500.0


# Write header info in the outfile?
header          1
box_x           500.0   0.0     0.0
box_y           0.0     500.0   0.0
box_z           0.0     0.0     500.0

#coordinate axis / unit vectors of the rotated axis
#rotation tensor to be put here
vector1     1 0 0
vector2     0 1 0
vector3     0 0 1
#vector1       0.1772939733871711   -0.3319457098373720   -0.9264873947988458
#vector2      -0.4689601337938833    0.7991563236471940   -0.3760659028504502
#vector3       0.8652417234002370    0.5011598707950033   -0.0139837045207445