forked from lijiext/lammps
198 lines
2.4 KiB
Plaintext
198 lines
2.4 KiB
Plaintext
&maincard
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ntypes=6
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perub=789.9,110.004,18.64
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perlb=-0.5,-0.5,-0.5
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ilatseed=21
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amass=69.72,14.00674,69.72,14.00674,69.72,14.00674,69.72,14.00674
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ielement=31,7,31,7,31,7,31,7
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iseed=212121
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&end
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&latcard
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lattype='sc'
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alat=5.2,5.5252,3.19
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xrot=1.0 0.0 0.0
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yrot=0.0 1.0 0.0
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zrot=0.0,0.0,1.0
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periodicity=1.0,1.0,1.0
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strain=0.0,0.0,0.0
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delx=0.0,0.0,0.0
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&end
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&subcard
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rcell=0.0,0.0,0.0
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ccell=1.0,0.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.0,0.5,0.5
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ccell=1.0,0.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.5,0.33333333,0.0
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ccell=1.0,0.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.5,0.83333333,0.5
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ccell=1.0,0.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.375,0.0,0.0
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ccell=0.0,1.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.375,0.5,0.5
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ccell=0.0,1.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.875,0.33333333,0.0
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ccell=0.0,1.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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rcell=0.875,0.83333333,0.5
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ccell=0.0,1.0,0.0,0.0,0.0,0.0
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&end
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&subcard
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&end
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&defcard
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plane=0.0,2.0,0.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,-2.0,0.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,1.0,-1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,-1.0,1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,-1.0,-1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,1.0,1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=1
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newtype=3
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&end
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&defcard
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plane=0.0,2.0,0.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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plane=0.0,-2.0,0.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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plane=0.0,1.0,-1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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plane=0.0,-1.0,1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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plane=0.0,-1.0,-1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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plane=0.0,1.0,1.0
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cent=0.0,53.41,9.57
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dist=2.762621
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oldtype=2
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newtype=4
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&end
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&defcard
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oldtype=4
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newtype=2
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prob=1.0
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&end
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&defcard
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oldtype=3
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newtype=1
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prob=1.0
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&end
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&defcard
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&end
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&latcard
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&end
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&hitcard
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&end
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&disturbcard
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dismax=0.0
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strain=0.0,0.0,0.0
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&end
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&shiftcard
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mode=2
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&end
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&velcard
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Tmid=300
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Tbnd=300
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naxis=1
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nmesh=40
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equal=2.0
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ensureTave=1.0
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steeper=0.0
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&end
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&filecard
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dynamo="none"
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paradyn="none"
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lammps="rout"
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xyz="none"
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&end
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