iterations/neb0_image07_iter30.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 {} {0.218557478535 0.52627578639 0.331579993788} C1 1 1
14 {} {0.272390874464 0.489199584978 0.289651502642} Si1 2 1
14 {} {0.171882322103 0.534780688681 0.250723750136} Si2 3 1
8 {} {0.285029585114 0.522007574214 0.191674596613} O1 4 1
8 {} {0.312071635196 0.510006893815 0.360877915801} O2 5 1
6 {} {0.270545194264 0.396002650011 0.282963622505} C2 6 1
6 {} {0.14035836776 0.455047083302 0.232906246138} C3 7 1
8 {} {0.196318217935 0.560878944388 0.156452048253} O3 8 1
8 {} {0.136460517568 0.595760169283 0.27790434354} O4 9 1
14 {} {0.363612367618 0.538566235889 0.365564971193} Si3 10 1
7 {} {0.397727455454 0.474604079168 0.406812372651} N1 11 1
14 {} {0.451206547029 0.473402796019 0.361765025972} Si4 12 1
14 {} {0.377960209679 0.420776787665 0.490888761499} Si5 13 1
7 {} {0.349013934757 0.459009374236 0.576337590232} N2 14 1
7 {} {0.467976928574 0.556183340248 0.361077935072} N3 15 1
1 {} {0.206960580311 0.497674238988 0.390076532783} H1 16 1
1 {} {0.22646695451 0.577089086172 0.355740728702} H2 17 1
1 {} {0.259582838567 0.542458969807 0.161144681131} H3 18 1
1 {} {0.26536186434 0.372973897293 0.34876632634} H4 19 1
1 {} {0.302263569231 0.377004209158 0.256156609093} H5 20 1
1 {} {0.24377110314 0.379023167521 0.238177904484} H6 21 1
1 {} {0.113828301841 0.46125074409 0.182866322885} H7 22 1
1 {} {0.124806517141 0.437370715491 0.295123032357} H8 23 1
1 {} {0.162726284783 0.415160724689 0.209356366625} H9 24 1
1 {} {0.177797235841 0.583741133704 0.113178732538} H10 25 1
1 {} {0.108112081999 0.583262259753 0.303858600888} H11 26 1
1 {} {0.380085865048 0.558318335473 0.27570657856} H12 27 1
1 {} {0.362949177527 0.597370389712 0.427158706151} H13 28 1
1 {} {0.477090647701 0.424045294112 0.417347197588} H14 29 1
1 {} {0.454361570275 0.452375168143 0.265881825362} H15 30 1
1 {} {0.346571932208 0.37155316239 0.450377175096} H16 31 1
1 {} {0.41785008997 0.387051616688 0.529585756893} H17 32 1
1 {} {0.317439913606 0.475713763004 0.564852087652} H18 33 1
1 {} {0.36509869731 0.489689403253 0.619959534767} H19 34 1
1 {} {0.495470653163 0.566650134329 0.323004348907} H20 35 1
1 {} {0.470307059514 0.577720304355 0.422645187021} H21 36 1
6 {} {0.643973334868 0.640642727963 0.481069198213} C4 37 1
14 {} {0.604531412129 0.576807513499 0.435993238677} Si6 38 1
14 {} {0.6396034847 0.726799302563 0.435842542675} Si7 39 1
8 {} {0.598815980906 0.584654632713 0.326415355212} O5 40 1
8 {} {0.622854765852 0.500875816582 0.45724608227} O6 41 1
6 {} {0.549074575417 0.582721219509 0.490575717212} C5 42 1
6 {} {0.591711827871 0.776604653399 0.480888803713} C6 43 1
8 {} {0.634965483316 0.715419116477 0.325576739345} O7 44 1
8 {} {0.68705139678 0.768254328698 0.451431214959} O8 45 1
14 {} {0.632630294366 0.422772010232 0.42959406036} Si8 46 1
7 {} {0.587111358763 0.370916337258 0.447731497586} N4 47 1
14 {} {0.567587238929 0.321606335189 0.359088067699} Si9 48 1
14 {} {0.562460757114 0.367539836625 0.554250200215} Si10 49 1
7 {} {0.597957534886 0.386323308692 0.640754415224} N5 50 1
7 {} {0.602449865055 0.258813191822 0.321424100282} N6 51 1
1 {} {0.637964917009 0.64108186804 0.553628887622} H22 52 1
1 {} {0.678099976188 0.622102842232 0.469055433066} H23 53 1
1 {} {0.611555118228 0.625916859243 0.301967434867} H24 54 1
1 {} {0.549216119109 0.575348667187 0.563585751103} H25 55 1
1 {} {0.531030400275 0.540906883714 0.459138290199} H26 56 1
1 {} {0.53244978366 0.630246115331 0.474662817945} H27 57 1
1 {} {0.590983561189 0.827031671183 0.451452736922} H28 58 1
1 {} {0.593760334279 0.782249037491 0.553809400144} H29 59 1
1 {} {0.559595484047 0.752591878278 0.465718688539} H30 60 1
1 {} {0.642944476862 0.752778010916 0.2874999226} H31 61 1
1 {} {0.687254837325 0.802969691712 0.496513354316} H32 62 1
1 {} {0.643983715795 0.418063840963 0.332675939829} H33 63 1
1 {} {0.671807697485 0.402682233912 0.484473779367} H34 64 1
1 {} {0.525838036993 0.289676469286 0.392090564762} H35 65 1
1 {} {0.55941996919 0.364662538741 0.279545316134} H36 66 1
1 {} {0.525443954345 0.416940212703 0.561431365866} H37 67 1
1 {} {0.545267300324 0.298089685324 0.565900790818} H38 68 1
1 {} {0.604150759013 0.435002196629 0.656190344282} H39 69 1
1 {} {0.624869532802 0.357151911969 0.654390929603} H40 70 1
1 {} {0.627161427267 0.269999027268 0.277432294416} H41 71 1
1 {} {0.612086562741 0.221062270447 0.362617918413} 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}}}
SpaceGroup string P1
SpaceGroupNumber int 1
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@data
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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