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lammps/tools/ipp/template_createAtoms.input
e30420fc464flammm-devel

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template_createAtoms.input
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&maincard
ntypes=4
perub={n1*a-0.5},{n2*a-0.5},{n3*a/cos(3.14159265/180.0*theta)-0.5}
perlb=-0.5,-0.5,-0.5
ilatseed=0
amass={amass1},{amass2},{amass3},{amass4},{amass5}
ielement={ielement1},{ielement2},{ielement3},{ielement4},{ielement5}
&end
&latcard
lattype='sc'
alat={a},{a},{a/cos(3.14159265/180.0*theta)}
xrot=1.0 0.0 0.0
yrot=0.0 1.0 0.0
zrot=0.0,0.0,1.0
xbound=-0.5,{n1*a-0.5}
ybound=-0.5,{n2*a-0.5}
zbound=-0.5,{n3*a/cos(3.14159265/180.0*theta)-0.5}
periodicity=1.0,1.0,1.0
strain=0.0,0.0,0.0
delx=0.0,0.0,0.0
&end
&subcard
rcell=0.250000,0.250000,0.250000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.000000,0.000000,0.000000
ccell=0.0,1.0,0.0,0.0,0.0
&end
&subcard
rcell=0.250000,{0.5*tan(3.14159265/180.0*theta)},0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={1.0-0.5*tan(3.14159265/180.0*theta)},0.250000,0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.000000,0.000000,0.250000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.750000,0.250000,0.250000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.500000,0.000000,0.000000
ccell=0.0,0.0,1.0,0.0,0.0
&end
&subcard
rcell=0.750000,{1.0-0.5*tan(3.14159265/180.0*theta)},0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5+0.5*tan(3.14159265/180.0*theta)},0.250000,0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.500000,0.000000,0.250000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.750000,0.750000,0.250000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.500000,0.500000,0.000000
ccell=0.0,1.0,0.0,0.0,0.0
&end
&subcard
rcell=0.750000,{0.5+0.5*tan(3.14159265/180.0*theta)},0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5-0.5*tan(3.14159265/180.0*theta)},0.750000,0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.500000,0.500000,0.250000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.250000,0.750000,0.250000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.000000,0.500000,0.000000
ccell=0.0,0.0,1.0,0.0,0.0
&end
&subcard
rcell=0.250000,{0.5-0.5*tan(3.14159265/180.0*theta)},0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5*tan(3.14159265/180.0*theta)},0.750000,0.000000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.000000,0.500000,0.250000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.250000,0.250000,0.750000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.000000,0.000000,0.500000
ccell=0.0,0.0,1.0,0.0,0.0
&end
&subcard
rcell=0.250000,{0.5*tan(3.14159265/180.0*theta)},0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={1.0-0.5*tan(3.14159265/180.0*theta)},0.250000,0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.000000,0.000000,0.750000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.750000,0.250000,0.750000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.500000,0.000000,0.500000
ccell=0.0,1.0,0.0,0.0,0.0
&end
&subcard
rcell=0.750000,{1.0-0.5*tan(3.14159265/180.0*theta)},0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5+0.5*tan(3.14159265/180.0*theta)},0.250000,0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.500000,0.000000,0.750000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.750000,0.750000,0.750000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.500000,0.500000,0.500000
ccell=0.0,0.0,1.0,0.0,0.0
&end
&subcard
rcell=0.750000,{0.5+0.5*tan(3.14159265/180.0*theta)},0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5-0.5*tan(3.14159265/180.0*theta)},0.750000,0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.500000,0.500000,0.750000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.250000,0.750000,0.750000
ccell=1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.000000,0.500000,0.500000
ccell=0.0,1.0,0.0,0.0,0.0
&end
&subcard
rcell=0.250000,{0.5-0.5*tan(3.14159265/180.0*theta)},0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell={0.5*tan(3.14159265/180.0*theta)},0.750000,0.500000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
rcell=0.000000,0.500000,0.750000
ccell=0.0,0.0,0.0,1.0,0.0
&end
&subcard
&end
&defcard
&end
&latcard
&end
&hitcard
&end
&disturbcard
dismax=0.0
strain=0.0,0.0,0.0
&end
&shiftcard
mode=0
&end
&velcard
&end
&filecard
dynamo="none"
paradyn="none"
lammps="r0.lmp"
xyz="none"
&end
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