iterations/neb0_image07_iter60.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.222027926667 0.525798183959 0.337474839154} C1 1 1
14 {} {0.275074468804 0.48814518368 0.29586179205} Si1 2 1
14 {} {0.175784122945 0.53441315888 0.257796664227} Si2 3 1
8 {} {0.288491963043 0.517325650926 0.195998174134} O1 4 1
8 {} {0.31050682482 0.514799417064 0.3718457676} O2 5 1
6 {} {0.274985215782 0.394717280427 0.291272945409} C2 6 1
6 {} {0.144950834925 0.454453616192 0.239886041413} C3 7 1
8 {} {0.200324350126 0.56243050383 0.164494729566} O3 8 1
8 {} {0.140106423707 0.594300918601 0.287742405945} O4 9 1
14 {} {0.362384705187 0.534879312841 0.370232544468} Si3 10 1
7 {} {0.394047706451 0.466058274956 0.400990942505} N1 11 1
14 {} {0.441837453613 0.468006820195 0.337257266155} Si4 12 1
14 {} {0.380338041019 0.417811735763 0.494615100115} Si5 13 1
7 {} {0.353382761367 0.456899255524 0.582342120386} N2 14 1
7 {} {0.442004930465 0.552050161962 0.306598985451} N3 15 1
1 {} {0.211509035878 0.497318528065 0.396781167083} H1 16 1
1 {} {0.231649164129 0.575990664444 0.361622710926} H2 17 1
1 {} {0.264195424418 0.541502849672 0.166502888818} H3 18 1
1 {} {0.269634492934 0.371460765302 0.356915872994} H4 19 1
1 {} {0.306759696688 0.375730152786 0.264557683302} H5 20 1
1 {} {0.248364576535 0.377592752723 0.245986040408} H6 21 1
1 {} {0.11849726521 0.46073326402 0.190041458867} H7 22 1
1 {} {0.129413808935 0.437635296799 0.302400607587} H8 23 1
1 {} {0.167030087923 0.414129081476 0.216994254883} H9 24 1
1 {} {0.181471705457 0.583786081777 0.12083664325} H10 25 1
1 {} {0.112137890062 0.580032643359 0.313275704439} H11 26 1
1 {} {0.376853198154 0.556001356809 0.279942144599} H12 27 1
1 {} {0.368877301929 0.593608574804 0.433220620874} H13 28 1
1 {} {0.480670849169 0.452050411523 0.397357438862} H14 29 1
1 {} {0.446016015559 0.416600539387 0.256749856907} H15 30 1
1 {} {0.348585218982 0.364169173889 0.466686818338} H16 31 1
1 {} {0.420946916248 0.386876265612 0.535910481681} H17 32 1
1 {} {0.321862202967 0.474929558923 0.573915498334} H18 33 1
1 {} {0.368461733315 0.488158478839 0.626573225319} H19 34 1
1 {} {0.472858461542 0.569846095782 0.315096154183} H20 35 1
1 {} {0.416109940219 0.59256373187 0.334862815528} H21 36 1
6 {} {0.655983363711 0.643126404143 0.474824451271} C4 37 1
14 {} {0.6122223972 0.579045812054 0.443168720604} Si6 38 1
14 {} {0.64064269033 0.7291398952 0.428034690321} Si7 39 1
8 {} {0.587681594063 0.590689872 0.345974402521} O5 40 1
8 {} {0.631892958932 0.502858399048 0.451980984802} O6 41 1
6 {} {0.566996780825 0.579223324643 0.528148522386} C5 42 1
6 {} {0.588960830289 0.77544559247 0.472829381802} C6 43 1
8 {} {0.632181799126 0.718191973768 0.318196599944} O7 44 1
8 {} {0.684563673739 0.782219627729 0.436865538492} O8 45 1
14 {} {0.631282491004 0.423126462692 0.422833669417} Si8 46 1
7 {} {0.58354336866 0.373991651974 0.441088004239} N4 47 1
14 {} {0.562802748876 0.323157632773 0.351388066147} Si9 48 1
14 {} {0.559496935038 0.36690954846 0.547758682633} Si10 49 1
7 {} {0.595018500081 0.385794746408 0.633649604749} N5 50 1
7 {} {0.597208711232 0.259656515067 0.312941443672} N6 51 1
1 {} {0.64816249531 0.647549535885 0.546401407391} H22 52 1
1 {} {0.694264986047 0.641671118465 0.473250751685} H23 53 1
1 {} {0.600030600422 0.622777173912 0.303717385503} H24 54 1
1 {} {0.578129628883 0.602303730148 0.59711388901} H25 55 1
1 {} {0.555545661039 0.526509369542 0.535705550251} H26 56 1
1 {} {0.538452270802 0.606428332928 0.499180627762} H27 57 1
1 {} {0.587124394345 0.8263782576 0.443582014765} H28 58 1
1 {} {0.589859096691 0.782927776431 0.545740327361} H29 59 1
1 {} {0.556248726018 0.752493139944 0.457716316297} H30 60 1
1 {} {0.637801651085 0.75409453933 0.275545706169} H31 61 1
1 {} {0.684012331452 0.810289557119 0.490895711411} H32 62 1
1 {} {0.639653967499 0.416291039681 0.325408103155} H33 63 1
1 {} {0.669404356182 0.397596557319 0.477515329484} H34 64 1
1 {} {0.521346011817 0.289976782516 0.385104774185} H35 65 1
1 {} {0.554859909229 0.365647811589 0.272462060513} H36 66 1
1 {} {0.522251312664 0.416862832565 0.560646711195} H37 67 1
1 {} {0.54139093521 0.297966583851 0.558694518066} H38 68 1
1 {} {0.599871758983 0.434971550087 0.651142406267} H39 69 1
1 {} {0.622701801071 0.358315802565 0.649102524491} H40 70 1
1 {} {0.621707705368 0.270490630819 0.268446634135} H41 71 1
1 {} {0.606226675658 0.220377498105 0.352111978396} H42 72 1
@end
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Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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