iterations/neb0_image08_iter7.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_image08
@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 {} {0.22089349336 0.525831466439 0.335498354363} C1 1 1
14 {} {0.274869363228 0.488797541817 0.293670258436} Si1 2 1
14 {} {0.174235439894 0.534295787408 0.254433088217} Si2 3 1
8 {} {0.287425340259 0.521919490005 0.195867156246} O1 4 1
8 {} {0.314843678869 0.509224913726 0.364545607013} O2 5 1
6 {} {0.272873125366 0.395648827874 0.286599625972} C2 6 1
6 {} {0.142665222656 0.454589832172 0.236738531665} C3 7 1
8 {} {0.198725185636 0.560211620945 0.160202135784} O3 8 1
8 {} {0.138870818302 0.595346451125 0.281379624186} O4 9 1
14 {} {0.366312207901 0.537869219108 0.369718165058} Si3 10 1
7 {} {0.401030623368 0.475082578748 0.41139453202} N1 11 1
14 {} {0.453479950362 0.471793037472 0.368131167795} Si4 12 1
14 {} {0.380446756169 0.421208225534 0.494822086762} Si5 13 1
7 {} {0.351535460582 0.458648705734 0.579544539335} N2 14 1
7 {} {0.471468030722 0.553501567821 0.368411528273} N3 15 1
1 {} {0.209305019133 0.497193669481 0.393919773192} H1 16 1
1 {} {0.228755392402 0.57663771779 0.359627641235} H2 17 1
1 {} {0.261909153967 0.542028522531 0.165081851129} H3 18 1
1 {} {0.267721891907 0.372662695489 0.352435943186} H4 19 1
1 {} {0.304591174211 0.376599274229 0.259861384135} H5 20 1
1 {} {0.246105366208 0.378540131427 0.241930440918} H6 21 1
1 {} {0.116156787941 0.46077896624 0.186658890303} H7 22 1
1 {} {0.127132205557 0.436832566332 0.298918626461} H8 23 1
1 {} {0.165079350843 0.414782716889 0.213101109627} H9 24 1
1 {} {0.18021105681 0.583225473304 0.116969485351} H10 25 1
1 {} {0.110485347924 0.583065284025 0.307467239728} H11 26 1
1 {} {0.38267236661 0.558022524296 0.279891171327} H12 27 1
1 {} {0.36518536734 0.596835195655 0.430700215107} H13 28 1
1 {} {0.479551419674 0.421897110928 0.422721523643} H14 29 1
1 {} {0.457703488692 0.455909968741 0.273381107618} H15 30 1
1 {} {0.349227741507 0.371777328206 0.45379474084} H16 31 1
1 {} {0.420168208756 0.386669996054 0.533264557459} H17 32 1
1 {} {0.320008388274 0.475166058369 0.568558578432} H18 33 1
1 {} {0.367491672147 0.489030442986 0.623388091869} H19 34 1
1 {} {0.499406395338 0.568120184038 0.330854498056} H20 35 1
1 {} {0.477742355998 0.576418768974 0.429382065568} H21 36 1
6 {} {0.63953429236 0.640073153292 0.477011923997} C4 37 1
14 {} {0.600765754698 0.576525268741 0.430699562281} Si6 38 1
14 {} {0.637009462236 0.726654972945 0.432445517242} Si7 39 1
8 {} {0.597036540108 0.584447941009 0.319932398799} O5 40 1
8 {} {0.619464400207 0.501577069296 0.453476057932} O6 41 1
6 {} {0.547219014385 0.583972488124 0.484499496071} C5 42 1
6 {} {0.589366216462 0.777135138684 0.477053228998} C6 43 1
8 {} {0.632634517241 0.715822235902 0.32181284772} O7 44 1
8 {} {0.684523209793 0.768040711357 0.448019797136} O8 45 1
14 {} {0.629998727535 0.423252737353 0.425699817916} Si8 46 1
7 {} {0.584825177874 0.371614209475 0.444314544344} N4 47 1
14 {} {0.565480095111 0.321544693997 0.355235956203} Si9 48 1
14 {} {0.559860881567 0.368017765309 0.549433703002} Si10 49 1
7 {} {0.595397048631 0.386798226881 0.637157684944} N5 50 1
7 {} {0.600171971674 0.259404565305 0.317857434032} N6 51 1
1 {} {0.635124196151 0.641508045403 0.550148561823} H22 52 1
1 {} {0.673454670451 0.621327360959 0.464752467195} H23 53 1
1 {} {0.609796765322 0.626849654261 0.297866504843} H24 54 1
1 {} {0.543640403754 0.572759993459 0.553654623272} H25 55 1
1 {} {0.527940456349 0.543752499765 0.452800524828} H26 56 1
1 {} {0.529039178576 0.631865366381 0.468249056076} H27 57 1
1 {} {0.588583566315 0.827545335137 0.447684496056} H28 58 1
1 {} {0.59139913799 0.782635922882 0.550026709331} H29 59 1
1 {} {0.557267948739 0.75298315275 0.461898758871} H30 60 1
1 {} {0.640649250066 0.753295613627 0.283919956878} H31 61 1
1 {} {0.68489675674 0.803061259667 0.492619705539} H32 62 1
1 {} {0.641655039156 0.418562235127 0.328947105862} H33 63 1
1 {} {0.669310393079 0.403271161487 0.480544624377} H34 64 1
1 {} {0.523459355623 0.290236078108 0.388215740574} H35 65 1
1 {} {0.557028613623 0.365078551839 0.275813187937} H36 66 1
1 {} {0.523055995715 0.417418610704 0.55711265943} H37 67 1
1 {} {0.542900740265 0.298606723996 0.562176191344} H38 68 1
1 {} {0.601901833023 0.435525621624 0.652358748293} H39 69 1
1 {} {0.622474496924 0.357610475991 0.650537686354} H40 70 1
1 {} {0.624796487435 0.270543826555 0.273867677424} H41 71 1
1 {} {0.609730414729 0.221820425711 0.359097826469} H42 72 1
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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