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https://github.com/NehZio/Crystal-MEC
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68 lines
843 B
Plaintext
68 lines
843 B
Plaintext
BATH 20
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PSEUDO 4
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CENTER Ti Ti Ti
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Y_AXIS P P
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Z_AXIS Ti
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OUTPUT TiPO4_b20_p4_dim
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PATTERN
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1 P 4 O
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1 Ti
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NRETTAP
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NOINFRAG
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P 0.04275 -4.98320 -1.5019
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P -0.04275 4.97805 1.51076
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GARFNION
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NPATTERN 12 3
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LATTICE
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a 10.6588
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b 7.7349
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c 6.0254
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alpha 90
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beta 90
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gamma 90
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ATOMS Ti 3 6 2.1 P 1 4 1.6 O -1 3 2.1
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SYMOP
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x,y,z
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x+1/2,-y,-z+1/2
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x,y,-z
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x+1/2,-y,z+1/2
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POMYS
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GENERATOR
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Ti 0 0.000289 0.747806
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P 0.249235 0.147208 0
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P 0.750765 0.140634 0
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O 0.249638 0.253481 -0.210736
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O 0.750362 0.247971 -0.209682
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O 0.130445 0.031116 0
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O 0.631728 0.02532 0
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O 0.868009 0.969367 0.5
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O 0.369818 0.974197 0.5
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Ti 0.25 0.501516 0.738501
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P 0.495989 0.643294 0
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P 0.004011 0.644548 0
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O 0.4981 0.7502 -0.210109
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O 0.0019 0.751252 -0.210309
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O 0.377008 0.528978 0
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O 0.885164 0.527458 0
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O 0.114886 0.473555 0.5
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O 0.622941 0.470009 0.5
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ROTARENEG
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END_OF_INPUT
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