mirror of https://gitlab.com/QEF/q-e.git
79 lines
3.6 KiB
Plaintext
79 lines
3.6 KiB
Plaintext
ANIMSTEPS 12
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CRYSTAL
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PRIMVEC
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5.219999979 0.000000000 0.000000000
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0.000000000 2.901185069 -1.674999988
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0.000000000 0.000000000 3.349999976
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PRIMCOORD 1
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.00380 -0.00450 -0.00717
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Zn 4.13630 0.66824 1.50188 0.00393 0.00079 -0.02544
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O 3.52312 1.63576 -0.17358 -0.00543 0.00101 0.05930
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O 6.13134 0.66943 1.50352 0.00488 0.01414 0.07403
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PRIMCOORD 2
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4 1
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Zn 6.73677 1.63458 -0.17206 0.01743 -0.00092 0.02106
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Zn 4.13630 0.66824 1.50188 -0.01960 0.00934 -0.03053
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O 3.52312 1.63576 -0.17358 0.01747 0.07441 -0.00652
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O 6.13134 0.66943 1.50352 -0.01959 -0.03745 -0.01335
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PRIMCOORD 3
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.03046 -0.02376 0.03509
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Zn 4.13630 0.66824 1.50188 -0.04179 -0.01624 0.02182
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O 3.52312 1.63576 -0.17358 -0.03045 -0.01884 0.01617
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O 6.13134 0.66943 1.50352 -0.04180 -0.01930 0.03356
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PRIMCOORD 4
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4 1
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Zn 6.73677 1.63458 -0.17206 0.00569 -0.07805 -0.04197
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Zn 4.13630 0.66824 1.50188 -0.00802 0.02537 -0.00356
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O 3.52312 1.63576 -0.17358 0.00571 -0.00625 -0.02685
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O 6.13134 0.66943 1.50352 -0.00799 -0.01919 -0.01300
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PRIMCOORD 5
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4 1
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Zn 6.73677 1.63458 -0.17206 0.01776 -0.01658 0.00732
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Zn 4.13630 0.66824 1.50188 0.01237 -0.05949 -0.02583
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O 3.52312 1.63576 -0.17358 0.01776 -0.04963 -0.02212
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O 6.13134 0.66943 1.50352 0.01234 -0.03898 -0.00754
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PRIMCOORD 6
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.02500 0.01846 -0.02228
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Zn 4.13630 0.66824 1.50188 -0.02668 -0.00118 -0.03623
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O 3.52312 1.63576 -0.17358 -0.02500 -0.03195 -0.05462
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O 6.13134 0.66943 1.50352 -0.02672 0.03012 -0.01618
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PRIMCOORD 7
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4 1
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Zn 6.73677 1.63458 -0.17206 0.02252 -0.00380 0.02362
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Zn 4.13630 0.66824 1.50188 -0.00234 0.01805 -0.00238
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O 3.52312 1.63576 -0.17358 0.02253 -0.04537 -0.04811
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O 6.13134 0.66943 1.50352 -0.00239 0.04388 0.04209
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PRIMCOORD 8
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.00026 0.01126 0.00087
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Zn 4.13630 0.66824 1.50188 0.00038 0.02149 -0.00438
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O 3.52312 1.63576 -0.17358 0.00026 -0.05622 0.01402
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O 6.13134 0.66943 1.50352 -0.00075 -0.07768 0.00034
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PRIMCOORD 9
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4 1
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Zn 6.73677 1.63458 -0.17206 0.02891 0.01910 -0.03514
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Zn 4.13630 0.66824 1.50188 -0.03129 -0.01587 0.02424
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O 3.52312 1.63576 -0.17358 0.03300 0.01174 -0.01207
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O 6.13134 0.66943 1.50352 -0.02328 -0.02496 0.05665
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PRIMCOORD 10
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.01957 -0.00065 0.00118
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Zn 4.13630 0.66824 1.50188 -0.01386 0.00060 -0.00098
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O 3.52312 1.63576 -0.17358 0.07464 -0.00057 0.00076
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O 6.13134 0.66943 1.50352 0.06202 0.00076 -0.00156
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PRIMCOORD 11
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4 1
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Zn 6.73677 1.63458 -0.17206 -0.02197 0.00062 0.00021
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Zn 4.13630 0.66824 1.50188 0.02319 -0.00025 0.00254
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O 3.52312 1.63576 -0.17358 0.00419 0.03308 -0.06268
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O 6.13134 0.66943 1.50352 -0.00921 -0.03463 0.05145
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PRIMCOORD 12
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4 1
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Zn 6.73677 1.63458 -0.17206 0.00780 0.00007 0.00073
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Zn 4.13630 0.66824 1.50188 -0.01099 0.00037 0.00071
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O 3.52312 1.63576 -0.17358 -0.06028 0.00942 -0.01984
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O 6.13134 0.66943 1.50352 0.07335 -0.01125 0.01397
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