iterations/neb0_image09_iter71.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_image09
@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 {} {0.213705545108 0.525638181239 0.309575425725} C1 1 1
14 {} {0.274099526314 0.487939963567 0.269703994697} Si1 2 1
14 {} {0.158828465347 0.53507093584 0.224046840139} Si2 3 1
8 {} {0.270643761141 0.54431932492 0.181511031946} O1 4 1
8 {} {0.382920924564 0.467344760714 0.232460089204} O2 5 1
6 {} {0.249852593221 0.403805946018 0.248496065644} C2 6 1
6 {} {0.117932775363 0.459857790896 0.202265747244} C3 7 1
8 {} {0.175742213811 0.553197080334 0.115331447798} O3 8 1
8 {} {0.117418114084 0.600422157993 0.233533732554} O4 9 1
14 {} {0.416464907513 0.594108222259 0.350678994163} Si3 10 1
7 {} {0.470899522367 0.58902417224 0.479983069912} N1 11 1
14 {} {0.555886917723 0.535076837981 0.56741694303} Si4 12 1
14 {} {0.376809019602 0.449557380769 0.488588682906} Si5 13 1
7 {} {0.328053257379 0.490244454677 0.564113130125} N2 14 1
7 {} {0.676269851435 0.582359063998 0.997957602065} N3 15 1
1 {} {0.184268533469 0.501377636254 0.361467315968} H1 16 1
1 {} {0.199957029908 0.588267533217 0.334089959295} H2 17 1
1 {} {0.242160226167 0.543854586978 0.145508099783} H3 18 1
1 {} {0.246588929454 0.378717481864 0.309114310181} H4 19 1
1 {} {0.280369914095 0.384937112539 0.221502248638} H5 20 1
1 {} {0.225581374006 0.387069412482 0.209841159085} H6 21 1
1 {} {0.0910609510777 0.461252134734 0.150104196955} H7 22 1
1 {} {0.103505078354 0.435424775726 0.26363087896} H8 23 1
1 {} {0.14438335018 0.424090414376 0.17664638045} H9 24 1
1 {} {0.162083171012 0.58360262293 0.0770901213179} H10 25 1
1 {} {0.0894955719057 0.601964453565 0.260661456698} H11 26 1
1 {} {0.486554806364 0.666446389065 0.304591194075} H12 27 1
1 {} {0.333879337133 0.639172362372 0.416354034544} H13 28 1
1 {} {0.47041764634 0.19785955067 0.621060338887} H14 29 1
1 {} {0.54599244183 0.794447036782 0.409427969834} H15 30 1
1 {} {0.339905864345 0.414609715319 0.320201357687} H16 31 1
1 {} {0.428412953874 0.377964620136 0.511753666688} H17 32 1
1 {} {0.280715478464 0.47024610577 0.489418562803} H18 33 1
1 {} {0.370972178293 0.502023687858 0.600730821179} H19 34 1
1 {} {0.736120984337 0.434508479097 0.455486081591} H20 35 1
1 {} {0.939789321918 0.2970572255 1.11523300947} H21 36 1
6 {} {0.501467664169 0.691585496627 0.519308358921} C4 37 1
14 {} {0.524926507599 0.570195765881 0.412170823746} Si6 38 1
14 {} {0.581765583081 0.750560188299 0.46457018555} Si7 39 1
8 {} {0.687150044602 0.529049568884 0.124089698928} O5 40 1
8 {} {0.508171456764 0.502086164806 0.442949394484} O6 41 1
6 {} {0.369012231576 0.62922305178 0.19037893137} C5 42 1
6 {} {0.592980209115 0.794541472324 0.521376766011} C6 43 1
8 {} {0.642686272226 0.672012916972 0.353626638967} O7 44 1
8 {} {0.689494182208 0.608792921626 0.54285590583} O8 45 1
14 {} {0.623197527815 0.398523013958 0.455229784165} Si8 46 1
7 {} {0.58826400018 0.336297242794 0.461279398551} N4 47 1
14 {} {0.588364986071 0.310765418585 0.384601995159} Si9 48 1
14 {} {0.56989094896 0.379238190511 0.570513069144} Si10 49 1
7 {} {0.595861860021 0.395140896594 0.666959052607} N5 50 1
7 {} {0.626098541952 0.260533788415 0.365023546715} N6 51 1
1 {} {0.485141648302 0.572403620688 0.594874538043} H22 52 1
1 {} {0.521992511952 0.398714165041 0.319222640072} H23 53 1
1 {} {0.692438586052 0.649387543938 0.255898355031} H24 54 1
1 {} {0.264097755732 0.353964488638 0.33785658547} H25 55 1
1 {} {0.318342293269 0.618733951289 -0.317671337573} H26 56 1
1 {} {0.464566280956 0.92266990321 0.234772055717} H27 57 1
1 {} {0.611548223318 0.834327592667 0.487190628608} H28 58 1
1 {} {0.611917855474 0.780783510749 0.595623902552} H29 59 1
1 {} {0.57402887013 0.752178647461 0.505443601056} H30 60 1
1 {} {0.669700599 0.74074542596 0.379334645413} H31 61 1
1 {} {0.692598794421 0.742046890633 0.516857989277} H32 62 1
1 {} {0.665336886018 0.443330286481 0.36165980276} H33 63 1
1 {} {0.680452723161 0.440508668811 0.524287465576} H34 64 1
1 {} {0.550187607932 0.300985864203 0.425115685293} H35 65 1
1 {} {0.580409947971 0.363424712985 0.30678453927} H36 66 1
1 {} {0.52734267354 0.411150064353 0.497269888372} H37 67 1
1 {} {0.562336525522 0.307581840771 0.589602234476} H38 68 1
1 {} {0.621078091114 0.450453590424 0.675923244514} H39 69 1
1 {} {0.614722555648 0.352726154313 0.653650453379} H40 70 1
1 {} {0.648823808298 0.270357525572 0.318049402357} H41 71 1
1 {} {0.633538862439 0.229421727341 0.413553145866} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end