Révision 30
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39 |
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Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3:momenta:R:3:Z:I:1 Pyrene_COOH_sec_amine=T pbc="F F F" |
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| 3 |
C -4.15654228 3.67480865 0.04852377 0.47824048 0.58971997 0.29142915 6 |
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| 4 |
C -4.57316847 3.21293954 1.28317742 0.37843364 -0.70690403 -1.58228631 6 |
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C -5.92050052 2.88816633 1.53542229 0.86982911 -1.24368327 0.77689428 6 |
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| 6 |
C -6.87744371 3.05538601 0.49021201 -1.57135917 0.28226827 0.95176798 6 |
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C -5.09389465 3.82550242 -0.99053823 -0.47736020 -0.15715462 -0.04810088 6 |
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C -6.44881092 3.50737316 -0.79399151 -0.75416193 -1.44443120 -0.71582209 6 |
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C -8.64339879 2.26763020 1.98402291 0.47489748 -1.06445359 1.32364106 6 |
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C -8.23776664 2.74434933 0.70624520 -1.19368259 0.84464831 0.15428858 6 |
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C -10.01162193 1.96244219 2.17200147 -0.72377672 -0.26840280 -0.34571388 6 |
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C -10.93846024 2.11983357 1.13933965 -0.96002778 0.26349195 -0.07289022 6 |
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C -10.52770164 2.59403193 -0.10936358 -1.35635031 1.99115444 -0.23903202 6 |
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C -9.18433373 2.87753631 -0.33743198 -2.18011447 -1.70782086 0.64356671 6 |
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H -3.83651654 3.04565663 2.17169764 0.11147076 -0.45480278 0.72645230 1 |
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H -4.73791409 4.20317701 -1.99553429 0.29087210 0.00272994 -0.18916988 1 |
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H -10.33810658 1.57096310 3.10145112 0.21179147 -0.41223370 -0.44543121 1 |
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H -11.95525086 1.87585383 1.35235665 0.25513421 -0.03917224 0.47114040 1 |
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H -11.26476689 2.60345922 -0.90425142 0.01310554 -0.71923826 -0.00385328 1 |
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C -7.70969361 2.13015458 3.01359758 -0.73509918 0.08539689 1.62699188 6 |
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H -7.96896389 1.73342085 4.03982587 0.35513866 -0.36637519 0.58573890 1 |
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| 27 |
H -5.63929936 2.31156606 3.56852322 0.19230828 0.01409492 -0.23090060 1 |
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C -2.70355064 3.98501696 -0.15187111 1.19594359 -0.53225946 -1.72185890 6 |
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O -1.83562800 3.87433124 0.71526906 2.00815970 -0.27143817 0.43757568 8 |
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O -2.44525243 4.43623465 -1.38477544 -1.43337701 2.91598172 -0.86188633 8 |
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| 31 |
H -1.31504813 4.61356712 -1.37802865 0.65847853 0.32553394 -0.12515302 1 |
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| 32 |
N 0.91463075 4.01993269 -0.13263765 -0.76644445 0.74439402 1.73852400 7 |
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C 0.41719583 4.99002636 0.80090975 0.51282545 -0.72703496 0.55701750 6 |
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H 0.77720297 6.01422310 0.46544888 0.34743439 0.07984177 -0.29708936 1 |
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H 0.46945902 4.26227112 -1.13069538 -0.51714704 0.04235940 -0.36745482 1 |
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H -0.59696152 2.57917335 0.23952273 -0.27461320 0.04516885 -0.03311572 1 |
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| 40 |
H 0.91630403 2.40134844 1.25616912 0.04839192 0.22881788 0.44641178 1 |
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| 41 |
H 0.89783668 1.93453982 -0.50992874 -0.00927107 -0.07071277 0.06117916 1 |
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Formats disponibles : Unified diff