298 lines
14 KiB
Groff
298 lines
14 KiB
Groff
ITEM: TIMESTEP
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0
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.50217 -0.191359 1.43493 19.9357 -10.2022 6.39617
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2 2 -0.601054 -0.596972 1.55372 -26.7746 11.7551 -3.2269
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3 2 -2.0067 -0.422327 2.21985 2.27453 0.843475 -3.26617
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4 1 -1.74457 -0.382348 -1.30914 -7.45906 -3.26138 10.4208
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5 2 -1.88894 -0.479653 -0.347624 4.39096 1.86538 -10.993
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6 2 -2.51683 -0.766765 -1.73377 3.97889 2.0308 0.238005
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7 1 -0.560409 2.01783 -0.121984 -15.0354 -12.151 1.41176
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8 2 -0.94772 1.53357 0.625228 7.62359 5.98784 -1.89388
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9 2 -0.989831 1.59274 -0.877419 6.55934 4.96076 0.527359
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10 1 0.964803 -1.16576 1.43999 15.4285 1.35636 -21.3173
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11 2 0.979557 -1.52204 0.527833 -6.23862 0.631634 14.3987
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12 2 1.54222 -0.393692 1.34437 -5.98579 -2.68738 6.2337
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13 1 0.974705 -1.4015 -1.33597 -5.70279 13.9492 -3.53962
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14 2 0.065161 -1.11895 -1.52289 5.16041 -6.4649 2.71211
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15 2 1.47071 -0.570933 -1.27771 0.726496 -6.9774 1.88925
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16 1 2.00228 1.05782 -0.124502 -11.1831 12.6873 -1.41281
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17 2 1.14164 1.53227 -0.140121 14.1175 -10.0366 0.774885
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18 2 2.67472 1.73534 -0.237995 -1.81661 -4.28693 0.646829
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ITEM: TIMESTEP
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10
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.50519 -0.189085 1.43489 16.1346 -9.03082 7.39643
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2 2 -0.613325 -0.596599 1.55623 -19.7 9.16793 -3.06694
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3 2 -2.00781 -0.423676 2.21968 1.11569 1.33017 -3.51515
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4 1 -1.74545 -0.38218 -1.30921 -0.873137 -0.924011 5.81502
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5 2 -1.86379 -0.472478 -0.34573 -0.592473 0.521176 -9.80595
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6 2 -2.51308 -0.764814 -1.7423 1.95383 0.883641 3.34899
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7 1 -0.566746 2.01551 -0.121884 -0.752908 0.880358 1.51675
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8 2 -0.90288 1.53899 0.653422 -0.370038 -0.282546 -8.72932
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9 2 -0.948386 1.59852 -0.906373 -0.161598 -1.83495 7.27882
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10 1 0.972994 -1.16632 1.4367 2.1365 -3.63541 -4.30666
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11 2 0.921471 -1.54563 0.536978 3.92948 8.96444 9.02535
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12 2 1.51571 -0.366599 1.37318 -3.05971 -5.7155 -5.67471
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13 1 0.973913 -1.39785 -1.33834 -1.44621 0.344209 -0.720777
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14 2 0.0503221 -1.15099 -1.50181 7.085 2.52089 1.36272
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15 2 1.49605 -0.587274 -1.24124 -6.30793 -2.23617 0.0453877
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16 1 2.00301 1.05777 -0.1249 -8.37521 5.68727 -0.0787125
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17 2 1.13805 1.51682 -0.135757 12.8554 -4.94557 -0.27859
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18 2 2.68412 1.72611 -0.2366 -3.57128 -1.69512 0.387339
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ITEM: TIMESTEP
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20
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.51053 -0.184679 1.43662 2.59225 -2.34383 2.4228
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2 2 -0.638864 -0.59446 1.56144 -3.81751 1.45077 0.169365
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3 2 -2.02892 -0.415768 2.21112 1.3915 0.960529 -2.2268
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4 1 -1.7422 -0.380161 -1.31156 -2.81538 -1.6524 5.61723
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5 2 -1.87085 -0.467579 -0.355121 2.06181 1.26201 -3.01668
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6 2 -2.51909 -0.769609 -1.71571 1.56589 0.868196 -2.04346
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7 1 -0.571857 2.01726 -0.121524 -4.42229 -10.7497 0.101549
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8 2 -0.894989 1.49275 0.621756 1.9428 5.13739 2.3456
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9 2 -0.928333 1.53949 -0.878364 1.74391 4.55343 -2.63937
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10 1 0.983665 -1.17004 1.43811 2.15858 5.32924 -12.0192
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11 2 0.916986 -1.51176 0.532863 -0.801958 -4.34579 6.00669
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12 2 1.48632 -0.356933 1.30471 -0.115562 -1.35756 5.38685
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13 1 0.974155 -1.39809 -1.34091 -3.6872 9.81415 2.33229
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14 2 0.0608639 -1.11508 -1.47548 0.727822 -4.45373 -1.43277
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15 2 1.45945 -0.57705 -1.18377 2.74992 -3.83937 -1.32423
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16 1 2.0041 1.05318 -0.12468 -4.82863 5.07797 -0.287867
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17 2 1.15863 1.52924 -0.140109 2.7798 -3.05413 0.358119
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18 2 2.67895 1.72504 -0.234758 0.77424 -2.65718 0.249897
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ITEM: TIMESTEP
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30
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.5148 -0.180382 1.43888 -14.0787 7.25927 -2.0787
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2 2 -0.670243 -0.596746 1.58256 15.1847 -7.27642 2.26385
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3 2 -2.0578 -0.394757 2.19803 0.335566 -0.184039 0.277588
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4 1 -1.73953 -0.378972 -1.31065 5.17639 2.63373 -5.13987
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5 2 -1.85923 -0.443728 -0.358889 -2.57415 -1.51426 3.86387
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6 2 -2.50599 -0.762479 -1.73443 -2.25678 -0.997735 0.886673
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7 1 -0.57869 2.00716 -0.122116 7.46708 7.5609 -0.932554
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8 2 -0.891326 1.5227 0.646189 -3.77932 -4.24552 -0.379656
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9 2 -0.906489 1.54888 -0.899539 -3.74504 -3.89196 0.775918
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10 1 0.993915 -1.16716 1.4314 -4.03671 -0.827424 10.5116
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11 2 0.932938 -1.58361 0.567361 1.80347 1.36047 -5.88474
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12 2 1.49414 -0.355801 1.3027 1.34198 0.116597 -4.03649
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13 1 0.970608 -1.38983 -1.33905 4.21477 -7.05635 0.421831
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14 2 0.0575618 -1.13428 -1.49637 -1.45416 4.35852 0.0411765
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15 2 1.48422 -0.594211 -1.16216 -2.77696 3.0816 -1.11496
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16 1 2.00096 1.05017 -0.124007 4.94447 -7.97826 1.06585
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17 2 1.17138 1.53183 -0.140668 -5.63771 5.40691 -0.274313
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18 2 2.7082 1.68479 -0.23083 -0.128954 2.19398 -0.267092
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ITEM: TIMESTEP
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40
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.5186 -0.17605 1.44225 -24.1552 14.2056 -8.76949
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2 2 -0.687962 -0.594151 1.59127 27.1026 -13.0552 4.45143
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3 2 -2.07116 -0.378379 2.19317 -1.29427 -1.5252 3.96365
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4 1 -1.73305 -0.375414 -1.31137 2.16372 2.0419 -7.75161
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5 2 -1.87951 -0.450834 -0.370226 0.624847 -0.775772 11.2387
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6 2 -2.50254 -0.754697 -1.72909 -2.50645 -1.07375 -3.54713
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7 1 -0.578876 1.99941 -0.124067 2.19183 2.88771 -2.2033
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8 2 -0.936478 1.52242 0.623048 -0.431918 -2.06784 8.93732
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9 2 -0.943689 1.52907 -0.872983 -0.503357 -0.655131 -7.36871
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10 1 1.00066 -1.16525 1.43041 -2.12968 1.37125 11.5778
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11 2 0.974279 -1.60078 0.583019 -3.02955 -6.45349 -11.2722
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12 2 1.51087 -0.375422 1.25067 2.49642 6.22795 1.24643
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13 1 0.96952 -1.38626 -1.33641 3.1199 -1.09706 -1.06644
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14 2 0.0736705 -1.0998 -1.50988 -8.20047 -1.85824 -0.95018
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15 2 1.45433 -0.57243 -1.18601 5.63783 2.37426 1.20997
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16 1 1.9962 1.04317 -0.122075 10.6231 -9.89832 0.540427
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17 2 1.19663 1.55837 -0.138658 -15.3708 7.22601 0.146924
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18 2 2.71508 1.6609 -0.228386 3.66149 2.12531 -0.383549
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ITEM: TIMESTEP
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50
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.52326 -0.171807 1.44556 -19.3809 13.2253 -10.6114
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2 2 -0.679923 -0.574818 1.57581 25.4624 -12.0419 4.4477
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3 2 -2.05017 -0.382025 2.20867 -3.53537 -2.33472 6.62258
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4 1 -1.72947 -0.37135 -1.31158 7.45117 4.03521 -12.7525
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5 2 -1.85272 -0.46757 -0.370426 -4.08312 -1.86842 12.0545
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6 2 -2.4914 -0.737252 -1.75485 -4.03109 -2.01148 0.403261
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7 1 -0.581812 1.98886 -0.127591 8.73336 12.0451 -2.23223
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8 2 -0.927295 1.54015 0.641551 -4.26906 -6.45964 5.24049
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9 2 -0.953055 1.5416 -0.887204 -3.28906 -5.2042 -3.24355
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10 1 1.00866 -1.16393 1.43094 -5.76797 0.688141 16.3003
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11 2 0.941718 -1.59751 0.586621 -0.69625 -5.79697 -13.9615
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12 2 1.5005 -0.365594 1.24465 4.16474 6.46538 -1.29083
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13 1 0.968591 -1.37822 -1.33754 5.88173 -13.6635 -0.995409
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14 2 0.058765 -1.13465 -1.50083 -6.65826 5.43105 -0.991523
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15 2 1.47128 -0.574689 -1.20309 0.663977 7.53437 1.14922
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16 1 1.99172 1.03702 -0.120004 11.7209 -15.9347 1.25003
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17 2 1.18616 1.54124 -0.127765 -14.4197 10.6401 -0.950727
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18 2 2.7224 1.64022 -0.223578 2.05256 5.25094 -0.438473
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ITEM: TIMESTEP
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60
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.52514 -0.169424 1.44931 -5.6044 5.71407 -7.65735
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2 2 -0.654856 -0.548823 1.55951 12.8877 -6.19997 1.70589
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3 2 -2.01089 -0.399975 2.23335 -4.71544 -1.47688 6.26364
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4 1 -1.72371 -0.366036 -1.3145 0.154709 0.0103655 -5.79078
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5 2 -1.86537 -0.486382 -0.375504 0.204748 0.738589 9.60402
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6 2 -2.49691 -0.728317 -1.74343 -1.12209 -0.453095 -3.27306
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7 1 -0.582396 1.98478 -0.131637 3.0799 3.10149 -1.36944
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8 2 -0.917703 1.51358 0.63199 -1.67497 -1.52591 5.69623
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9 2 -0.95935 1.51373 -0.876424 -0.704912 -1.0485 -4.50039
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10 1 1.01141 -1.16147 1.43332 -7.40944 0.284109 12.5023
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11 2 0.911102 -1.56686 0.573359 1.73368 -3.47737 -10.1102
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12 2 1.49548 -0.352196 1.26684 4.34342 4.22027 -2.29553
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13 1 0.969684 -1.37685 -1.34222 -0.51092 -4.11589 -0.224969
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14 2 0.0587056 -1.1173 -1.48363 -6.15339 -0.904158 -2.27293
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15 2 1.44029 -0.555019 -1.20354 6.44357 4.32801 1.75924
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16 1 1.98854 1.02727 -0.117121 5.38674 -4.81439 0.472007
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17 2 1.17286 1.52668 -0.137432 -10.3716 4.01885 -0.196355
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18 2 2.69 1.66639 -0.213741 4.03261 1.60042 -0.312306
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ITEM: TIMESTEP
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70
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.52005 -0.170765 1.45435 7.42813 -0.682132 -3.31568
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2 2 -0.627795 -0.545781 1.54703 -4.484 0.351316 0.767932
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3 2 -1.9938 -0.405389 2.24937 -1.65789 -0.838399 2.61041
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4 1 -1.72181 -0.363627 -1.31513 2.63115 1.26887 -2.8752
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5 2 -1.86247 -0.45623 -0.365408 -2.65258 -1.1368 1.02525
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6 2 -2.4895 -0.712321 -1.77001 -0.898587 -0.369019 2.21573
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7 1 -0.583063 1.97962 -0.135858 1.67055 0.570004 -0.383383
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8 2 -0.908051 1.51128 0.64094 -1.16679 -0.0785678 -0.520586
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9 2 -0.943124 1.49995 -0.888932 -0.754685 -0.199723 0.596245
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10 1 1.00431 -1.15529 1.43647 -0.676345 0.911353 -2.95012
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11 2 0.95109 -1.53365 0.551095 -1.85378 -3.64627 0.0738184
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12 2 1.52689 -0.36229 1.29214 1.34973 2.90443 2.73267
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13 1 0.96764 -1.3732 -1.34735 0.830518 -7.82237 0.0710001
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14 2 0.049796 -1.13062 -1.50565 0.0671147 3.17314 0.120857
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15 2 1.46341 -0.566541 -1.18509 -0.178936 4.65822 -0.507667
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16 1 1.98438 1.02188 -0.114233 -0.881295 -2.57322 0.275288
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17 2 1.13419 1.48172 -0.149659 1.87909 1.86036 0.463365
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18 2 2.6735 1.67987 -0.202074 -0.651386 1.64881 -0.399918
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ITEM: TIMESTEP
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80
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.50978 -0.173017 1.45833 15.0482 -9.57345 5.77126
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2 2 -0.617503 -0.581602 1.56045 -17.3455 8.85736 -2.90765
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3 2 -1.99215 -0.403845 2.25671 0.833211 1.42908 -3.53001
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4 1 -1.71857 -0.360372 -1.31644 -7.32338 -2.11362 6.45601
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5 2 -1.89982 -0.440583 -0.365391 4.39327 0.727605 -4.87947
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6 2 -2.49827 -0.701359 -1.75982 2.51785 1.20426 -1.18541
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7 1 -0.581108 1.97455 -0.140769 -3.87733 -3.80002 1.10694
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8 2 -0.928789 1.51932 0.641149 2.19408 2.20718 -5.07369
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9 2 -0.943839 1.48954 -0.89443 1.32563 2.05291 3.72773
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10 1 0.995847 -1.14613 1.43537 0.755936 -5.6909 -0.46639
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11 2 0.966841 -1.55186 0.550806 1.56938 7.42451 5.54707
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12 2 1.55511 -0.362342 1.35836 -2.79165 -2.9995 -5.36768
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13 1 0.967816 -1.37465 -1.35163 -3.29308 4.65803 -0.872226
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14 2 0.0602027 -1.09254 -1.5264 2.56737 -3.64929 1.27094
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15 2 1.45854 -0.559392 -1.19328 1.84002 -1.84978 0.0538636
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16 1 1.98052 1.0158 -0.111184 -7.14388 11.5516 -0.816233
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17 2 1.12003 1.47724 -0.140032 8.70268 -6.85942 1.26876
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18 2 2.64114 1.706 -0.201685 0.0272078 -3.57662 -0.103793
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ITEM: TIMESTEP
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90
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ITEM: NUMBER OF ATOMS
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18
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ITEM: BOX BOUNDS ss ss ss
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-2.5173543550999997e+00 2.6752353550999999e+00
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-1.5223951870999999e+00 2.0181841871000001e+00
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-1.7341615612999999e+00 2.2202425613000001e+00
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ITEM: ATOMS id type x y z fx fy fz
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1 1 -1.50003 -0.175917 1.46165 15.3898 -11.884 8.8546
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2 2 -0.608584 -0.600731 1.57129 -23.7815 11.9323 -1.75151
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3 2 -2.00991 -0.394435 2.25305 5.57059 1.55514 -7.64598
|
|
4 1 -1.72137 -0.357368 -1.31563 -1.93902 -0.246344 7.85181
|
|
5 2 -1.87234 -0.43987 -0.353482 -0.118832 -0.772284 -11.4834
|
|
6 2 -2.49861 -0.682857 -1.77755 1.48512 0.513779 4.12935
|
|
7 1 -0.579472 1.97061 -0.145894 -8.85759 -8.26094 2.77276
|
|
8 2 -0.945449 1.52054 0.635243 4.66427 4.57627 -6.94972
|
|
9 2 -0.952686 1.48464 -0.897126 3.60343 4.09955 4.74753
|
|
10 1 0.988258 -1.14419 1.44127 11.1074 1.88534 -20.9154
|
|
11 2 0.971991 -1.50516 0.531218 -4.29535 0.162687 14.3489
|
|
12 2 1.5415 -0.356231 1.32305 -5.76468 -4.25266 5.91571
|
|
13 1 0.969416 -1.37359 -1.35605 -1.23717 3.53556 0.174563
|
|
14 2 0.053578 -1.1004 -1.52114 7.10928 -0.236326 1.96556
|
|
15 2 1.49219 -0.569722 -1.21186 -5.0738 -3.24139 -1.5161
|
|
16 1 1.97824 1.01566 -0.108279 -8.95647 8.69277 0.191958
|
|
17 2 1.10027 1.45664 -0.104435 15.9218 -5.21388 -1.22481
|
|
18 2 2.64464 1.70165 -0.21558 -4.82724 -2.84557 0.534172
|
|
ITEM: TIMESTEP
|
|
100
|
|
ITEM: NUMBER OF ATOMS
|
|
18
|
|
ITEM: BOX BOUNDS ss ss ss
|
|
-2.5173543550999997e+00 2.6752353550999999e+00
|
|
-1.5223951870999999e+00 2.0181841871000001e+00
|
|
-1.7341615612999999e+00 2.2202425613000001e+00
|
|
ITEM: ATOMS id type x y z fx fy fz
|
|
1 1 -1.4951 -0.17739 1.46185 11.6291 -12.0775 13.5087
|
|
2 2 -0.608426 -0.588808 1.60852 -19.0988 9.4339 -4.86631
|
|
3 2 -2.01619 -0.397996 2.24676 4.77562 3.06476 -9.1756
|
|
4 1 -1.72287 -0.352149 -1.31567 -8.10325 -4.84048 12.8242
|
|
5 2 -1.86729 -0.479262 -0.356777 4.49726 3.58866 -11.0242
|
|
6 2 -2.51926 -0.676876 -1.74282 3.42966 1.20159 -1.20299
|
|
7 1 -0.581355 1.96754 -0.149521 -5.24612 -4.66563 2.71982
|
|
8 2 -0.935394 1.51644 0.636953 2.89489 2.96603 -9.31226
|
|
9 2 -0.942573 1.488 -0.91114 1.96254 2.34604 7.29302
|
|
10 1 0.988651 -1.14425 1.44045 0.840008 -1.36718 -7.83612
|
|
11 2 0.899639 -1.53136 0.543246 5.64911 9.69241 11.7913
|
|
12 2 1.49178 -0.318235 1.33897 -3.7582 -9.86315 -4.79205
|
|
13 1 0.974233 -1.37573 -1.35945 -3.77942 11.331 0.435153
|
|
14 2 0.0583408 -1.08758 -1.49668 6.15796 -3.89994 -0.197074
|
|
15 2 1.48764 -0.558876 -1.24121 -3.14566 -8.24544 0.525665
|
|
16 1 1.97883 1.01496 -0.10404 -9.03485 15.6667 -0.929518
|
|
17 2 1.11471 1.47883 -0.106249 11.9101 -8.77208 -0.858699
|
|
18 2 2.63671 1.70526 -0.232286 -1.57994 -5.55972 1.09694
|