mirror of https://gitlab.com/QEF/q-e.git
47 lines
2.7 KiB
Plaintext
47 lines
2.7 KiB
Plaintext
ANIMSTEPS 8
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CRYSTAL
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PRIMVEC
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6.3501265296 0.0000000000 0.0000000000
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0.0000000000 2.6458860540 0.0000000000
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0.0000000000 0.0000000000 2.6458860540
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PRIMCOORD 1
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3 1
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H -2.4165936162 0.0000000000 0.0000000000 -0.0003707419 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.8243346691 0.0000000000 0.0000000000 0.0001126309 0.0000000000 0.0000000000
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PRIMCOORD 2
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3 1
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H -1.9466271869 0.0000000000 0.0000000000 -0.0038287042 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.8313552294 0.0000000000 0.0000000000 -0.0000799241 0.0000000000 0.0000000000
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PRIMCOORD 3
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3 1
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H -1.5246395620 0.0000000000 0.0000000000 -0.0086289038 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.8621581118 0.0000000000 0.0000000000 -0.0042445172 0.0000000000 0.0000000000
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PRIMCOORD 4
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3 1
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H -1.1901646713 0.0000000000 0.0000000000 -0.0042081931 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 0.9598870443 0.0000000000 0.0000000000 -0.0070724666 0.0000000000 0.0000000000
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PRIMCOORD 5
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3 1
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H -0.9598870682 0.0000000000 0.0000000000 0.0070724634 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 1.1901646113 0.0000000000 0.0000000000 0.0042081920 0.0000000000 0.0000000000
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PRIMCOORD 6
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3 1
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H -0.8621581149 0.0000000000 0.0000000000 0.0042445153 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 1.5246395114 0.0000000000 0.0000000000 0.0086289043 0.0000000000 0.0000000000
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PRIMCOORD 7
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3 1
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H -0.8313552216 0.0000000000 0.0000000000 0.0000799168 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 1.9466271540 0.0000000000 0.0000000000 0.0038287051 0.0000000000 0.0000000000
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PRIMCOORD 8
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3 1
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H -0.8243346691 0.0000000000 0.0000000000 -0.0001126620 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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H 2.4165936162 0.0000000000 0.0000000000 0.0003709060 0.0000000000 0.0000000000
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