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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6.3501265031 0.0000000000 0.0000000000
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0.0000000000 2.6458860429 0.0000000000
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0.0000000000 0.0000000000 2.6458860429
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PRIMCOORD 1
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3 1
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H -2.4165936061 0.0000000000 0.0000000000 -0.0004988244 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 0.8243346657 0.0000000000 0.0000000000 0.0001471169 0.0000000000 0.0000000000
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PRIMCOORD 2
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3 1
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H -1.9467242729 0.0000000000 0.0000000000 -0.0037986353 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 0.8313662269 0.0000000000 0.0000000000 -0.0001123347 0.0000000000 0.0000000000
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PRIMCOORD 3
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3 1
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H -1.5246819081 0.0000000000 0.0000000000 -0.0086342466 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 0.8621964933 0.0000000000 0.0000000000 -0.0042618702 0.0000000000 0.0000000000
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PRIMCOORD 4
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3 1
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H -1.1904526687 0.0000000000 0.0000000000 -0.0041191845 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 0.9601610219 0.0000000000 0.0000000000 -0.0072234035 0.0000000000 0.0000000000
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PRIMCOORD 5
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3 1
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H -0.9601609678 0.0000000000 0.0000000000 0.0072234104 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 1.1904528005 0.0000000000 0.0000000000 0.0041191866 0.0000000000 0.0000000000
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PRIMCOORD 6
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3 1
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H -0.8621965171 0.0000000000 0.0000000000 0.0042618902 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 1.5246819712 0.0000000000 0.0000000000 0.0086342441 0.0000000000 0.0000000000
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PRIMCOORD 7
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3 1
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H -0.8313662605 0.0000000000 0.0000000000 0.0001123622 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 1.9467243118 0.0000000000 0.0000000000 0.0037986348 0.0000000000 0.0000000000
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PRIMCOORD 8
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3 1
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H -0.8243346657 0.0000000000 0.0000000000 -0.0001385640 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 2.4165936061 0.0000000000 0.0000000000 0.0004237734 0.0000000000 0.0000000000
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