iterations/neb0_image06_iter17.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 {} {0.358480077027 0.535696802608 0.423002277431} C1 1 1
14 {} {0.339463537586 0.502609273496 0.53405512814} Si1 2 1
14 {} {0.413367096759 0.578645133426 0.418513931276} Si2 3 1
8 {} {0.34277437938 0.562857227844 0.60930110301} O1 4 1
8 {} {0.286589663235 0.480539238243 0.526081290507} O2 5 1
6 {} {0.371136156965 0.426665197061 0.569423886657} C2 6 1
6 {} {0.462320956899 0.52165826093 0.412115451123} C3 7 1
8 {} {0.415299348904 0.622327202119 0.514138664239} O3 8 1
8 {} {0.413833120731 0.629291219878 0.330528299887} O4 9 1
14 {} {0.234235703307 0.486215235433 0.556684726307} Si3 10 1
7 {} {0.214605081349 0.407533024113 0.588142486588} N1 11 1
14 {} {0.178582006158 0.403208942173 0.68001136778} Si4 12 1
14 {} {0.230193384354 0.337528353541 0.524162104231} Si5 13 1
7 {} {0.231418781704 0.349807062159 0.410528609055} N2 14 1
7 {} {0.13105405502 0.451501455593 0.672849618442} N3 15 1
1 {} {0.35811251388 0.495259153528 0.372966698459} H1 16 1
1 {} {0.333523995884 0.572755620969 0.400961908101} H2 17 1
1 {} {0.366536939386 0.595051136093 0.596217454748} H3 18 1
1 {} {0.367805242494 0.385658232913 0.520945112501} H4 19 1
1 {} {0.358469061881 0.408594802491 0.633931573068} H5 20 1
1 {} {0.406845148281 0.437639931914 0.577707637745} H6 21 1
1 {} {0.494458224438 0.548182618814 0.411858659956} H7 22 1
1 {} {0.460935314271 0.490433670964 0.351756186974} H8 23 1
1 {} {0.462821277177 0.487969519276 0.469778924013} H9 24 1
1 {} {0.440629220612 0.65155454502 0.524136156966} H10 25 1
1 {} {0.442423674507 0.637554997504 0.302350468134} H11 26 1
1 {} {0.228485857628 0.531904464245 0.634656864885} H12 27 1
1 {} {0.20875081062 0.512820884775 0.47896054662} H13 28 1
1 {} {0.165708662308 0.331508687467 0.688153667242} H14 29 1
1 {} {0.201630916445 0.427577005422 0.761894292318} H15 30 1
1 {} {0.27612177243 0.315849826158 0.549068963073} H16 31 1
1 {} {0.197064850171 0.284123481647 0.544487892058} H17 32 1
1 {} {0.257841163033 0.373894501916 0.382647528777} H18 33 1
1 {} {0.20294417755 0.360580658826 0.376589454458} H19 34 1
1 {} {0.130876767358 0.499115876142 0.696559847393} H20 35 1
1 {} {0.108399009922 0.445574167399 0.623048929835} H21 36 1
6 {} {0.583456659422 0.347032757996 0.308872983565} C4 37 1
14 {} {0.579041184809 0.380128962864 0.426043746949} Si6 38 1
14 {} {0.567470630052 0.257956344964 0.290933504855} Si7 39 1
8 {} {0.607716971308 0.331311131963 0.494045184865} O5 40 1
8 {} {0.601243108744 0.455577054313 0.430856665093} O6 41 1
6 {} {0.520072573939 0.387675833069 0.463061256756} C5 42 1
6 {} {0.506580379403 0.247331448522 0.267324700257} C6 43 1
8 {} {0.582653993207 0.219280209909 0.385224041523} O7 44 1
8 {} {0.597201039776 0.221039129274 0.211026335816} O8 45 1
14 {} {0.644992838823 0.500353627078 0.459601400456} Si8 46 1
7 {} {0.629455526442 0.581455295382 0.486555402384} N4 47 1
14 {} {0.635976259933 0.609191994034 0.597012247844} Si9 48 1
14 {} {0.605580008097 0.63518368116 0.407586162729} Si10 49 1
7 {} {0.616684518094 0.615871879948 0.297899551727} N5 50 1
7 {} {0.688812936481 0.629036593604 0.633382352131} N6 51 1
1 {} {0.564016469033 0.37880355727 0.262954604717} H22 52 1
1 {} {0.618759719562 0.352169677377 0.289258673435} H23 53 1
1 {} {0.605782798224 0.284259466471 0.476453381615} H24 54 1
1 {} {0.501471077519 0.420016371468 0.417531783924} H25 55 1
1 {} {0.518334065439 0.410405016464 0.529881393485} H26 56 1
1 {} {0.502807007526 0.339213375753 0.465320422807} H27 57 1
1 {} {0.497266041775 0.194210408555 0.262722644071} H28 58 1
1 {} {0.497303464327 0.271472313747 0.203963771817} H29 59 1
1 {} {0.486175158915 0.270191608617 0.320128000912} H30 60 1
1 {} {0.585467328244 0.170962389391 0.382973108978} H31 61 1
1 {} {0.583981380081 0.216929347926 0.152345129042} H32 62 1
1 {} {0.667041828459 0.471671864945 0.540238493905} H33 63 1
1 {} {0.676722100344 0.500058243462 0.382909263636} H34 64 1
1 {} {0.6084828751 0.671247414501 0.603548187645} H35 65 1
1 {} {0.619637956821 0.556208295795 0.658602677313} H36 66 1
1 {} {0.55581877427 0.634372431918 0.415194593472} H37 67 1
1 {} {0.622567461217 0.704056288399 0.42561841993} H38 68 1
1 {} {0.600329335858 0.577448581062 0.267888197209} H39 69 1
1 {} {0.648293500981 0.61946463233 0.273688868607} H40 70 1
1 {} {0.71014865877 0.59178046524 0.651121092442} H41 71 1
1 {} {0.70574839498 0.668071201283 0.606100348002} H42 72 1
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