iterations/neb0_image07_iter36.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 {} {0.223201087532 0.525948290238 0.338787769547} C1 1 1
14 {} {0.276363490626 0.488330263848 0.297204686356} Si1 2 1
14 {} {0.176837505536 0.534229105949 0.258300372032} Si2 3 1
8 {} {0.289128703065 0.516895552998 0.197009439095} O1 4 1
8 {} {0.314277163052 0.51326763478 0.369414651307} O2 5 1
6 {} {0.275679332338 0.394937651721 0.292114930918} C2 6 1
6 {} {0.145580804658 0.454392064758 0.241003112857} C3 7 1
8 {} {0.201228777767 0.56252325602 0.165819118669} O3 8 1
8 {} {0.141397274156 0.593238069048 0.288902283643} O4 9 1
14 {} {0.366595285383 0.538235770487 0.371092122029} Si3 10 1
7 {} {0.394000218644 0.466666560453 0.410958989318} N1 11 1
14 {} {0.437222196137 0.459885296686 0.32873103375} Si4 12 1
14 {} {0.380833090299 0.417351679933 0.501839349268} Si5 13 1
7 {} {0.352610345001 0.456837596937 0.587944552658} N2 14 1
7 {} {0.411634573351 0.572060785616 0.264706917047} N3 15 1
1 {} {0.212140279039 0.497043964017 0.397334177649} H1 16 1
1 {} {0.232326630668 0.57636544427 0.362680273164} H2 17 1
1 {} {0.264819783057 0.541669227535 0.167403543949} H3 18 1
1 {} {0.270295675906 0.370929874421 0.357022525986} H4 19 1
1 {} {0.307291610008 0.375242179434 0.265614293205} H5 20 1
1 {} {0.248919254129 0.378366633467 0.247078940552} H6 21 1
1 {} {0.119035695652 0.460970414845 0.190992132181} H7 22 1
1 {} {0.129838509723 0.437388373394 0.303583680635} H8 23 1
1 {} {0.167617264982 0.413883985433 0.218021610471} H9 24 1
1 {} {0.181851633318 0.58380769534 0.121129233298} H10 25 1
1 {} {0.112700610384 0.58004982824 0.314024239412} H11 26 1
1 {} {0.382376446704 0.556594962956 0.282946219399} H12 27 1
1 {} {0.369048344366 0.595615577873 0.435476631533} H13 28 1
1 {} {0.481606753188 0.445302945106 0.407882049407} H14 29 1
1 {} {0.452563612045 0.419875007014 0.24792012372} H15 30 1
1 {} {0.349988844175 0.366386231478 0.461764944109} H16 31 1
1 {} {0.422977532117 0.385978163628 0.536683890918} H17 32 1
1 {} {0.3220550343 0.475172629723 0.57370406748} H18 33 1
1 {} {0.368867444915 0.489313608109 0.628520342136} H19 34 1
1 {} {0.477713497352 0.553596030063 0.31165283664} H20 35 1
1 {} {0.388014783081 0.592523545789 0.332132065828} H21 36 1
6 {} {0.655470757672 0.646844991689 0.472838704023} C4 37 1
14 {} {0.619154366806 0.585199596233 0.447167036055} Si6 38 1
14 {} {0.637441448875 0.730326820263 0.425789198288} Si7 39 1
8 {} {0.584788793184 0.59068400445 0.342325596183} O5 40 1
8 {} {0.626102688134 0.501668415065 0.448749585144} O6 41 1
6 {} {0.581969375377 0.594526948248 0.552992649794} C5 42 1
6 {} {0.587188739507 0.776856378938 0.472783492667} C6 43 1
8 {} {0.630291703286 0.716422843957 0.316238810669} O7 44 1
8 {} {0.68321856749 0.776078057983 0.439779442035} O8 45 1
14 {} {0.629227748793 0.422207432532 0.423864795022} Si8 46 1
7 {} {0.582063776047 0.37098214136 0.437037925161} N4 47 1
14 {} {0.563227647701 0.322472426467 0.352117710599} Si9 48 1
14 {} {0.558525195236 0.367934283953 0.549921236747} Si10 49 1
7 {} {0.594603056843 0.386676169561 0.628615661102} N5 50 1
7 {} {0.596424312052 0.257457894415 0.309680809817} N6 51 1
1 {} {0.638310543948 0.642738551628 0.54210546553} H22 52 1
1 {} {0.690525019707 0.634666834499 0.465817068401} H23 53 1
1 {} {0.60153150435 0.622835491001 0.297765792004} H24 54 1
1 {} {0.575153176562 0.601150067615 0.62880105066} H25 55 1
1 {} {0.599149512458 0.512674365131 0.535489924247} H26 56 1
1 {} {0.542735925239 0.614200418782 0.493640244494} H27 57 1
1 {} {0.586183086767 0.827461688574 0.442697131279} H28 58 1
1 {} {0.588833282123 0.783550841353 0.545797891279} H29 59 1
1 {} {0.554541979237 0.754163197159 0.457723132301} H30 60 1
1 {} {0.637487352397 0.753054878631 0.276913908198} H31 61 1
1 {} {0.682600311945 0.806981154399 0.488736698705} H32 62 1
1 {} {0.638836466051 0.418690039431 0.323911714108} H33 63 1
1 {} {0.668179585431 0.402716394181 0.477538031954} H34 64 1
1 {} {0.521343720128 0.290685365535 0.384597534148} H35 65 1
1 {} {0.554551432427 0.365759311921 0.272752452834} H36 66 1
1 {} {0.521373918592 0.417666322159 0.562954728403} H37 67 1
1 {} {0.540438553256 0.297400288796 0.55866771} H38 68 1
1 {} {0.598641857124 0.434652848237 0.649347170574} H39 69 1
1 {} {0.621355424457 0.357975862046 0.648370070125} H40 70 1
1 {} {0.621457624831 0.270604092129 0.267796232003} H41 71 1
1 {} {0.606110263586 0.220460532984 0.351084166837} H42 72 1
@end
@Columns Cell
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
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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