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 -2.0121701336 0.0000000000 0.0000000000 -0.0031481594 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 0.8297087947 0.0000000000 0.0000000000 -0.0000969059 0.0000000000 0.0000000000
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PRIMCOORD 3
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3 1
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H -1.6374057449 0.0000000000 0.0000000000 -0.0079209958 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 0.8471490498 0.0000000000 0.0000000000 -0.0012389132 0.0000000000 0.0000000000
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PRIMCOORD 4
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3 1
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H -1.3289687495 0.0000000000 0.0000000000 -0.0085608960 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 0.8974923510 0.0000000000 0.0000000000 -0.0042092828 0.0000000000 0.0000000000
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PRIMCOORD 5
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3 1
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H -1.0828777168 0.0000000000 0.0000000000 -0.0013386840 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 1.0226631555 0.0000000000 0.0000000000 -0.0016979214 0.0000000000 0.0000000000
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PRIMCOORD 6
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3 1
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H -0.8877274327 0.0000000000 0.0000000000 0.0043624074 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 1.3699223902 0.0000000000 0.0000000000 0.0087371382 0.0000000000 0.0000000000
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PRIMCOORD 7
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3 1
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H -0.8350226695 0.0000000000 0.0000000000 0.0004851465 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 1.8446161238 0.0000000000 0.0000000000 0.0052065729 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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