iterations/neb0_image03_iter76.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_image03
@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 {} {0.207652568377 0.528261625998 0.314279459158} C1 1 1
14 {} {0.261451001389 0.491311790892 0.272363296694} Si1 2 1
14 {} {0.160906875105 0.536820396694 0.2330576775} Si2 3 1
8 {} {0.27441670537 0.525219959279 0.174972192113} O1 4 1
8 {} {0.300946230152 0.510991866829 0.343083474547} O2 5 1
6 {} {0.259651213651 0.398038395574 0.264909836773} C2 6 1
6 {} {0.129348737025 0.457013075578 0.215215446355} C3 7 1
8 {} {0.185433052463 0.562509610824 0.13884836736} O3 8 1
8 {} {0.125512114401 0.59773162092 0.259460728614} O4 9 1
14 {} {0.353034805695 0.540874746383 0.348382374197} Si3 10 1
7 {} {0.387678015295 0.477244282249 0.389850514861} N1 11 1
14 {} {0.442384489624 0.476125871535 0.348887368549} Si4 12 1
14 {} {0.367279692528 0.422636576645 0.473378388514} Si5 13 1
7 {} {0.338516833448 0.461480235284 0.557792333865} N2 14 1
7 {} {0.46487876739 0.555845751271 0.356508316688} N3 15 1
1 {} {0.195978108619 0.499414398832 0.372453474628} H1 16 1
1 {} {0.215472471853 0.57924053347 0.338240231031} H2 17 1
1 {} {0.248510706827 0.54450413397 0.143425538033} H3 18 1
1 {} {0.254605852942 0.375418407485 0.330865726298} H4 19 1
1 {} {0.291403163177 0.379093540778 0.238328534623} H5 20 1
1 {} {0.232958164127 0.380991133109 0.220518370162} H6 21 1
1 {} {0.102780124541 0.463087020461 0.165131857264} H7 22 1
1 {} {0.113907623489 0.439129582158 0.27753266669} H8 23 1
1 {} {0.152001468289 0.41735476143 0.191637484779} H9 24 1
1 {} {0.167018696741 0.58563267661 0.0953656442061} H10 25 1
1 {} {0.0970653260212 0.585779063341 0.285957116796} H11 26 1
1 {} {0.36938985332 0.560345434266 0.257547033865} H12 27 1
1 {} {0.351978649242 0.599283228587 0.409073132699} H13 28 1
1 {} {0.466494822372 0.423030141303 0.40265494889} H14 29 1
1 {} {0.444387830959 0.459104264484 0.252029691216} H15 30 1
1 {} {0.336006908195 0.37442232591 0.432425412388} H16 31 1
1 {} {0.406717710897 0.389430571718 0.511722728249} H17 32 1
1 {} {0.306459542531 0.477717840596 0.547136182365} H18 33 1
1 {} {0.354494442627 0.491371616304 0.602082493337} H19 34 1
1 {} {0.487262153539 0.571147511594 0.308775583309} H20 35 1
1 {} {0.470803347503 0.577983164612 0.416471008635} H21 36 1
6 {} {0.652308540106 0.637630800472 0.498797860109} C4 37 1
14 {} {0.612769107709 0.57348734501 0.450317331837} Si6 38 1
14 {} {0.650069256908 0.724106662998 0.453905832483} Si7 39 1
8 {} {0.61125989013 0.581884298856 0.340528245873} O5 40 1
8 {} {0.632491735144 0.498475407066 0.474839879486} O6 41 1
6 {} {0.555678384526 0.579761596001 0.499293702506} C5 42 1
6 {} {0.602666706166 0.774582481988 0.49878437884} C6 43 1
8 {} {0.645571333214 0.713769929183 0.343231472535} O7 44 1
8 {} {0.697670989556 0.765049335171 0.469139536592} O8 45 1
14 {} {0.643238673017 0.420948921828 0.447502870773} Si8 46 1
7 {} {0.597839930494 0.368608929065 0.464460007041} N4 47 1
14 {} {0.57866197073 0.319754632402 0.377756384316} Si9 48 1
14 {} {0.573689558255 0.365892997772 0.573076729982} Si10 49 1
7 {} {0.610324671688 0.385648626432 0.661697144078} N5 50 1
7 {} {0.612851577523 0.257745802316 0.340734941411} N6 51 1
1 {} {0.6485149427 0.639171107565 0.57195629054} H22 52 1
1 {} {0.686127136302 0.618357521012 0.486358392145} H23 53 1
1 {} {0.623175083642 0.624554571998 0.31946515591} H24 54 1
1 {} {0.555836918819 0.569493276744 0.571056622371} H25 55 1
1 {} {0.533205334242 0.543408448197 0.467508059588} H26 56 1
1 {} {0.541305993324 0.630301647996 0.488758194481} H27 57 1
1 {} {0.601912451279 0.824962376244 0.469009693979} H28 58 1
1 {} {0.604618387988 0.780096241403 0.571790830401} H29 59 1
1 {} {0.570666933563 0.750374003164 0.483204558017} H30 60 1
1 {} {0.653855001896 0.750749720383 0.305707230398} H31 61 1
1 {} {0.698143883695 0.800665794976 0.514307362439} H32 62 1
1 {} {0.65505373897 0.416043335954 0.350120424694} H33 63 1
1 {} {0.682513172607 0.400498931715 0.501643220495} H34 64 1
1 {} {0.536705034681 0.287410682462 0.409181289053} H35 65 1
1 {} {0.570267780831 0.362577832925 0.296481463217} H36 66 1
1 {} {0.536508759102 0.415047566213 0.577024203074} H37 67 1
1 {} {0.556229903713 0.296474694156 0.582901817816} H38 68 1
1 {} {0.615142206459 0.429053146126 0.672424332307} H39 69 1
1 {} {0.633828483848 0.357811199767 0.670615788657} H40 70 1
1 {} {0.638906253064 0.268236661333 0.294337715065} H41 71 1
1 {} {0.623280020873 0.219079290682 0.381524506572} 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}}}
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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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Criteria string {{}}
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Type string atom
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@data
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