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https://github.com/NehZio/Crystal-MEC
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79 lines
869 B
Plaintext
79 lines
869 B
Plaintext
BATH 10
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PSEUDO 4
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CENTER Ir
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X_AXIS O
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Y_AXIS O
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OUTPUT example
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PATTERN 1 Ir 6 O
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NPATTERN 1
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LATTICE
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a 5.48463
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b 5.48463
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c 25.7977
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alpha 90
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beta 90
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gamma 90
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ATOMS Ir 4 6 2.2 Sr 2 9 3.1 O -2 6 3.1
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SYMOP
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x,y,z
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1/2+x,1/2+y,1/2+z
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-y,1/2-x,3/4+z
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1/2-y,-x,1/4+z
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1/2+y,1/2+x,-z
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+y,+x,1/2-z
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1/2+y,1/2-x,1/2-z
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+y,-x,-z
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-y,1/2+x,1/4+z
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1/2-y,+x,3/4+z
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1/2+x,1/2-y,z
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+x,-y,1/2+z
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1/2-x,y,1/4-z
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-x,1/2+y,3/4-z
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1/2+x,y,3/4-z
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+x,1/2+y,1/4-z
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1/2-x,1/2-y,1/2+z
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-x,-y,+z
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1/2+y,x,1/4+z
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+y,1/2+x,3/4+z
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-y,-x,1/2-z
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1/2-y,1/2-x,-z
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-y,x,-z
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1/2-y,1/2+x,1/2-z
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1/2+y,-x,3/4+z
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+y,1/2-x,1/4+z
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-x,y,1/2+z
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1/2-x,1/2+y,+z
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x,1/2-y,3/4-z
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1/2+x,-y,1/4-z
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-x,1/2-y,1/4-z
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1/2-x,-y,3/4-z
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POMYS
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GENERATOR
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Sr 0.00000 0.00000 0.17573
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Ir 0.00000 0.00000 0.00000
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O 0.19810 0.19810 0.25000
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O 0.00000 0.00000 0.07974
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ROTARENEG
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EVJEN
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SYMETRY C2z
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SEEFRAG
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NOCOLOR
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END_OF_INPUT
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