iterations/neb0_image02_iter75.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_image02
@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 {} {0.205042586049 0.528580795497 0.310384563077} C1 1 1
14 {} {0.258864031198 0.49173229812 0.268002340608} Si1 2 1
14 {} {0.158447025019 0.53734437214 0.229052489113} Si2 3 1
8 {} {0.271788243434 0.525815072878 0.170620849648} O1 4 1
8 {} {0.298406691463 0.511648255851 0.338997862184} O2 5 1
6 {} {0.257096470979 0.398417528139 0.260612624031} C2 6 1
6 {} {0.126905283157 0.457518164072 0.210896884491} C3 7 1
8 {} {0.183051959804 0.563343296013 0.134679526998} O3 8 1
8 {} {0.122905740738 0.598414807916 0.255028482693} O4 9 1
14 {} {0.350482852239 0.541172158799 0.343907210874} Si3 10 1
7 {} {0.385218869183 0.47745772456 0.385434200729} N1 11 1
14 {} {0.439763387665 0.476706426391 0.344817006215} Si4 12 1
14 {} {0.36467311303 0.423461904171 0.469211854605} Si5 13 1
7 {} {0.335832882848 0.461976810883 0.553673434198} N2 14 1
7 {} {0.461715853101 0.556661674595 0.351400005316} N3 15 1
1 {} {0.193427066607 0.499633625455 0.368496769417} H1 16 1
1 {} {0.21284981126 0.579565136003 0.334150454561} H2 17 1
1 {} {0.245844138098 0.544984341665 0.139487390625} H3 18 1
1 {} {0.252075582388 0.376024660173 0.326701563045} H4 19 1
1 {} {0.288870853785 0.379585364656 0.233940570084} H5 20 1
1 {} {0.230363461191 0.381354704663 0.216202312797} H6 21 1
1 {} {0.100229932298 0.463469894906 0.160946416272} H7 22 1
1 {} {0.111512842706 0.439730067062 0.273333122141} H8 23 1
1 {} {0.149428484619 0.417673593608 0.18733170717} H9 24 1
1 {} {0.164753919647 0.585915848308 0.0913757368502} H10 25 1
1 {} {0.0946929618968 0.586290870433 0.281375480594} H11 26 1
1 {} {0.366814264243 0.560746569745 0.25322216824} H12 27 1
1 {} {0.349316943472 0.599812030146 0.405073848649} H13 28 1
1 {} {0.463763577642 0.42422042577 0.398189571671} H14 29 1
1 {} {0.441780975919 0.459490486423 0.248024188827} H15 30 1
1 {} {0.333094826653 0.374579229324 0.428353796889} H16 31 1
1 {} {0.40397151266 0.389748060228 0.50763051291} H17 32 1
1 {} {0.303954897476 0.478456136489 0.543367982665} H18 33 1
1 {} {0.352003927842 0.491595151986 0.597629599906} H19 34 1
1 {} {0.484334218684 0.571257838572 0.304979513403} H20 35 1
1 {} {0.467825045359 0.578537976591 0.412345640887} H21 36 1
6 {} {0.655100973407 0.637401101482 0.503040966934} C4 37 1
14 {} {0.615508400872 0.573120195975 0.454394428903} Si6 38 1
14 {} {0.652725240262 0.723614757352 0.458154915597} Si7 39 1
8 {} {0.613926301215 0.581293415884 0.34436328729} O5 40 1
8 {} {0.634961087649 0.498221534676 0.479219355665} O6 41 1
6 {} {0.558338021979 0.579312648232 0.503224233638} C5 42 1
6 {} {0.60530960432 0.774007257187 0.502703990627} C6 43 1
8 {} {0.648510417828 0.713055338098 0.347350349093} O7 44 1
8 {} {0.700328277613 0.764177769117 0.473907497851} O8 45 1
14 {} {0.645525707743 0.420618318126 0.451797654485} Si8 46 1
7 {} {0.600311398118 0.36817893071 0.46903540169} N4 47 1
14 {} {0.581718966315 0.31884392659 0.382402313249} Si9 48 1
14 {} {0.575188784255 0.365484533676 0.575172764158} Si10 49 1
7 {} {0.612692871774 0.385118191377 0.666226252423} N5 50 1
7 {} {0.615698103429 0.257177935328 0.345268254605} N6 51 1
1 {} {0.65090964957 0.638649675386 0.576085803609} H22 52 1
1 {} {0.68889079047 0.617658942441 0.490823002883} H23 53 1
1 {} {0.625807362805 0.624218056041 0.323467798524} H24 54 1
1 {} {0.558861290641 0.569071827121 0.575141195094} H25 55 1
1 {} {0.535922845755 0.542840368448 0.471357416886} H26 56 1
1 {} {0.544048529119 0.629735788108 0.492947409805} H27 57 1
1 {} {0.604404311781 0.824362614506 0.473324155247} H28 58 1
1 {} {0.60727433991 0.779389713754 0.575583175217} H29 59 1
1 {} {0.573324857685 0.749878720621 0.487309997825} H30 60 1
1 {} {0.656389265863 0.750409645395 0.309882286544} H31 61 1
1 {} {0.700820790596 0.800278329142 0.518766452267} H32 62 1
1 {} {0.65762489761 0.415523155995 0.353544264928} H33 63 1
1 {} {0.685072443725 0.399988281598 0.506015919492} H34 64 1
1 {} {0.539105483178 0.286736284097 0.413503048469} H35 65 1
1 {} {0.572631536567 0.362196431993 0.300802450445} H36 66 1
1 {} {0.539042354659 0.414994991979 0.581541226863} H37 67 1
1 {} {0.558613388831 0.296037875817 0.587582848043} H38 68 1
1 {} {0.617697201268 0.429785099984 0.676963901262} H39 69 1
1 {} {0.637000760847 0.356125900695 0.674980169045} H40 70 1
1 {} {0.641417964816 0.268134488558 0.29875684849} H41 71 1
1 {} {0.625869354042 0.218737610622 0.386289326471} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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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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Criteria string {{}}
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Type string atom
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@data
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