mirror of https://gitlab.com/QEF/q-e.git
42 lines
2.7 KiB
Plaintext
42 lines
2.7 KiB
Plaintext
ANIMSTEPS 5
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CRYSTAL
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PRIMVEC
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5.7269022844 0.0000000000 0.0000000000
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0.0000000000 5.7269022844 0.0000000000
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0.0000000000 0.0000000000 12.0000047808
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PRIMCOORD 1
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5 1
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Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0011927596
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PRIMCOORD 2
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5 1
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Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.7556868690 0.7556868690 1.3059856153 0.0000000000 0.0000000000 -0.0005943907
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PRIMCOORD 3
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5 1
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Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 1.4316956884 1.4316956884 0.7462429184 0.0000000000 0.0000000000 0.0017774408
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PRIMCOORD 4
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5 1
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Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 2.1077572580 2.1077572580 1.3059472882 0.0000000000 0.0000000000 -0.0006196756
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PRIMCOORD 5
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5 1
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Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 2.8634511422 2.8634511422 1.6460341155 0.0000000000 0.0000000000 -0.0012134866
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