./iterations/neb0_image06_iter3.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.367552175496 0.570650676838 0.412054491909} C1 1 1
14 {} {0.344195178565 0.543915469395 0.522762826455} Si1 2 1
14 {} {0.42936429718 0.581105228495 0.407687167121} Si2 3 1
8 {} {0.357428446452 0.600738126543 0.598804934032} O1 4 1
8 {} {0.289360401481 0.542109552964 0.515802413323} O2 5 1
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6 {} {0.4604005117 0.50070560872 0.393068763153} C3 7 1
8 {} {0.442116493154 0.61653931625 0.506664524195} O3 8 1
8 {} {0.442161000526 0.633118708626 0.324413213953} O4 9 1
14 {} {0.238808773972 0.546554999946 0.557110295799} Si3 10 1
7 {} {0.219190957373 0.468624632479 0.591230502314} N1 11 1
14 {} {0.196706259961 0.460359540657 0.698570744864} Si4 12 1
14 {} {0.21972412974 0.400988424197 0.516152847766} Si5 13 1
7 {} {0.213684893648 0.42225928351 0.405828834298} N2 14 1
7 {} {0.146295207003 0.499355339816 0.718790709823} N3 15 1
1 {} {0.357548154433 0.534860140104 0.359792159958} H1 16 1
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1 {} {0.387279108464 0.619120374209 0.589165386279} H3 18 1
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1 {} {0.45078933836 0.476862415423 0.330001337782} H8 23 1
1 {} {0.454211664909 0.465558915535 0.447513452216} H9 24 1
1 {} {0.472853355192 0.630903297195 0.512786800517} H10 25 1
1 {} {0.473958039406 0.635315027939 0.313053396902} H11 26 1
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1 {} {0.263048565606 0.364390658777 0.521974689946} H16 31 1
1 {} {0.18216354525 0.356211014329 0.54275010004} H17 32 1
1 {} {0.240668101634 0.436762267639 0.369668469593} H18 33 1
1 {} {0.18564792813 0.445492283836 0.383528148477} H19 34 1
1 {} {0.145520397046 0.548935082559 0.733823867357} H20 35 1
1 {} {0.118258253438 0.485616705784 0.685256341873} H21 36 1
6 {} {0.623255492626 0.622061109399 0.350881009646} C4 37 1
14 {} {0.580485921377 0.55949134886 0.388362539134} Si6 38 1
14 {} {0.617677884402 0.710578749143 0.387403985762} Si7 39 1
8 {} {0.530445087113 0.596222032984 0.382853373781} O5 40 1
8 {} {0.580946410308 0.495134187762 0.321228675547} O6 41 1
6 {} {0.591199584233 0.527603873537 0.503175477373} C5 42 1
6 {} {0.635762018701 0.727606198517 0.504585352544} C6 43 1
8 {} {0.562724364018 0.72535181677 0.375850441975} O7 44 1
8 {} {0.645456515865 0.759841988161 0.317593470401} O8 45 1
14 {} {0.574486939703 0.434713812354 0.248209565242} Si8 46 1
7 {} {0.587041742858 0.356588313201 0.291271358487} N4 47 1
14 {} {0.54341193261 0.300318739515 0.314870514464} Si9 48 1
14 {} {0.641602309144 0.331214218526 0.316590593582} Si10 49 1
7 {} {0.682681025767 0.377398009747 0.265403361699} N5 50 1
7 {} {0.519433373059 0.257103075485 0.227836923687} N6 51 1
1 {} {0.65666208367 0.603735323889 0.369687426141} H22 52 1
1 {} {0.622527725285 0.622866321799 0.277250146376} H23 53 1
1 {} {0.532433306758 0.644409061023 0.378092914505} H24 54 1
1 {} {0.623340128743 0.501048495672 0.505870105166} H25 55 1
1 {} {0.565125887064 0.492065298139 0.523533010493} H26 56 1
1 {} {0.592144642516 0.568120923995 0.552817711642} H27 57 1
1 {} {0.630510104329 0.780387131931 0.522786367439} H28 58 1
1 {} {0.671361046463 0.716214891048 0.513982871662} H29 59 1
1 {} {0.616794385587 0.697059084743 0.552377406586} H30 60 1
1 {} {0.552329967803 0.77126585256 0.372993683078} H31 61 1
1 {} {0.663304380352 0.795631086439 0.342674554699} H32 62 1
1 {} {0.526906689269 0.432775577694 0.219569805054} H33 63 1
1 {} {0.603757027998 0.450755588916 0.170802157894} H34 64 1
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1 {} {0.650877670047 0.337322596156 0.414031185863} H37 67 1
1 {} {0.645375605049 0.25983637219 0.288454619209} H38 68 1
1 {} {0.695878883328 0.418250222012 0.295723922722} H39 69 1
1 {} {0.685636421473 0.380419321986 0.198050080633} H40 70 1
1 {} {0.497336043837 0.280500432521 0.186904950606} H41 71 1
1 {} {0.536937000995 0.221743914858 0.193979466017} H42 72 1
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