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 -0.0011868138
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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 0.7501381960 0.7501381960 1.3049355561 0.0000000000 0.0000000000 0.0003419048
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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 1.4317619513 1.4317619513 0.7602606883 0.0000000000 0.0000000000 0.0010810392
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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 2.1132073671 2.1132073671 1.3048469548 0.0000000000 0.0000000000 0.0002326868
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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 -0.0012014332
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