./iterations/neb0_image07_iter10.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 {} {0.218205918721 0.526325918154 0.331134171845} C1 1 1
14 {} {0.27216508409 0.48936018496 0.289389204056} Si1 2 1
14 {} {0.171544750235 0.53481792538 0.250109336154} Si2 3 1
8 {} {0.284752779399 0.522342542247 0.191528304284} O1 4 1
8 {} {0.312186664066 0.509710134603 0.360236927842} O2 5 1
6 {} {0.270218119955 0.39617004646 0.282288301564} C2 6 1
6 {} {0.140012942278 0.455082075579 0.232411829524} C3 7 1
8 {} {0.196056162355 0.560712443897 0.155905943441} O3 8 1
8 {} {0.136214274536 0.595828177235 0.277121083182} O4 9 1
14 {} {0.363667176882 0.538465852825 0.365313410251} Si3 10 1
7 {} {0.398160835813 0.47550176639 0.407215582307} N1 11 1
14 {} {0.451391570156 0.472738793864 0.364325905082} Si4 12 1
14 {} {0.377876909121 0.421510219309 0.49018720631} Si5 13 1
7 {} {0.348825559601 0.45918855159 0.575288978676} N2 14 1
7 {} {0.470744528673 0.55448328464 0.366333077121} N3 15 1
1 {} {0.206641211413 0.497680180835 0.389597389552} H1 16 1
1 {} {0.226102510141 0.577126179159 0.355294452951} H2 17 1
1 {} {0.2592464347 0.542523901296 0.160745431137} H3 18 1
1 {} {0.26506168155 0.373142842841 0.348089937952} H4 19 1
1 {} {0.301929497278 0.377079287019 0.25556071853} H5 20 1
1 {} {0.243440729015 0.379030600589 0.237621805349} H6 21 1
1 {} {0.11349483322 0.461274906587 0.18234414546} H7 22 1
1 {} {0.124468733912 0.437330748823 0.294603630752} H8 23 1
1 {} {0.162420900584 0.415270535441 0.208791871553} H9 24 1
1 {} {0.177532429401 0.583734345155 0.112634173479} H10 25 1
1 {} {0.107812404123 0.583535115474 0.303170321372} H11 26 1
1 {} {0.380001730377 0.558498799684 0.275584389412} H12 27 1
1 {} {0.362526621965 0.597290890697 0.426368256818} H13 28 1
1 {} {0.476864705197 0.42230208673 0.418426412774} H14 29 1
1 {} {0.454994888712 0.456316393479 0.268943403089} H15 30 1
1 {} {0.346555285119 0.37227328471 0.449507947216} H16 31 1
1 {} {0.417477205426 0.3871680654 0.528961365503} H17 32 1
1 {} {0.317298029375 0.475671447721 0.564247626345} H18 33 1
1 {} {0.364833199493 0.489552464915 0.619112711536} H19 34 1
1 {} {0.496837012209 0.568380965694 0.326802632676} H20 35 1
1 {} {0.476475733905 0.576315234428 0.426185063539} H21 36 1
6 {} {0.642192595052 0.639605173032 0.481407597996} C4 37 1
14 {} {0.603319993857 0.576002991375 0.434462453239} Si6 38 1
14 {} {0.639631990819 0.726141102936 0.436721624074} Si7 39 1
8 {} {0.599728054325 0.584054392332 0.324304307777} O5 40 1
8 {} {0.622200986522 0.500971399562 0.457854844911} O6 41 1
6 {} {0.548223134358 0.58317488037 0.486767733695} C5 42 1
6 {} {0.592028669238 0.776630553099 0.481433842334} C6 43 1
8 {} {0.635246038854 0.715363351027 0.326155672926} O7 44 1
8 {} {0.687161880018 0.767572623096 0.452349554244} O8 45 1
14 {} {0.63270159936 0.422988408584 0.430115176115} Si8 46 1
7 {} {0.587486990036 0.370928604788 0.448283364569} N4 47 1
14 {} {0.568086620045 0.321336225397 0.359685606332} Si9 48 1
14 {} {0.56260769024 0.367594565055 0.554160226423} Si10 49 1
7 {} {0.59796490948 0.386268445644 0.641170126477} N5 50 1
7 {} {0.602913070556 0.258804466489 0.322122840916} N6 51 1
1 {} {0.637813749698 0.641024702906 0.554449430051} H22 52 1
1 {} {0.676152191416 0.620848061956 0.469073550945} H23 53 1
1 {} {0.612446499039 0.62627690341 0.302223308287} H24 54 1
1 {} {0.546267704788 0.572253492018 0.557935757045} H25 55 1
1 {} {0.52868819749 0.543787201179 0.455614264302} H26 56 1
1 {} {0.531658766901 0.631184360969 0.472569701666} H27 57 1
1 {} {0.591254660955 0.827051915314 0.451996682357} H28 58 1
1 {} {0.594063566863 0.782155915633 0.554378566534} H29 59 1
1 {} {0.559942192485 0.752507478639 0.466222225049} H30 60 1
1 {} {0.643312432826 0.752780849854 0.28825570692} H31 61 1
1 {} {0.687562798068 0.802578227268 0.496940191274} H32 62 1
1 {} {0.644313208531 0.418061124283 0.333261949598} H33 63 1
1 {} {0.671970315942 0.402788782146 0.484844539527} H34 64 1
1 {} {0.526163375745 0.289744696376 0.392521780195} H35 65 1
1 {} {0.559720045249 0.364544935556 0.28018172986} H36 66 1
1 {} {0.525637249537 0.416985001065 0.561348662319} H37 67 1
1 {} {0.545573830473 0.298071243621 0.56649984648} H38 68 1
1 {} {0.60457407933 0.435030099082 0.656687257454} H39 69 1
1 {} {0.625159969037 0.357122618306 0.654874346372} H40 70 1
1 {} {0.627469331906 0.270055762956 0.278130021013} H41 71 1
1 {} {0.612400414131 0.221276191482 0.363420692553} 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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@end
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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
@end
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end