iterations/neb0_image04_iter39.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_image04
@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 {} {0.21388713669 0.528176189327 0.32001366207} C1 1 1
14 {} {0.266134290875 0.487841038239 0.280501876485} Si1 2 1
14 {} {0.167851523176 0.534939597837 0.24059245093} Si2 3 1
8 {} {0.275910603391 0.507655297896 0.174071391533} O1 4 1
8 {} {0.306024521079 0.513972497779 0.348239490344} O2 5 1
6 {} {0.264801419257 0.395152164257 0.277345428316} C2 6 1
6 {} {0.135163344646 0.456117585322 0.22545523004} C3 7 1
8 {} {0.190822031015 0.563173128687 0.147046717092} O3 8 1
8 {} {0.132705309813 0.591726190263 0.27781771245} O4 9 1
14 {} {0.357242567797 0.542503796818 0.359586295084} Si3 10 1
7 {} {0.388492556347 0.476021472017 0.399693635222} N1 11 1
14 {} {0.435333822195 0.466620405946 0.331890681996} Si4 12 1
14 {} {0.372503421778 0.421206771565 0.484265460112} Si5 13 1
7 {} {0.341680086024 0.457543543872 0.569048125363} N2 14 1
7 {} {0.433183065905 0.562828195334 0.29965915871} N3 15 1
1 {} {0.20231311964 0.49951183406 0.378080482849} H1 16 1
1 {} {0.223757206434 0.578751521291 0.342325976445} H2 17 1
1 {} {0.254344134331 0.543264119854 0.147803292594} H3 18 1
1 {} {0.258767821386 0.368998789699 0.340102623987} H4 19 1
1 {} {0.295942683753 0.373749983427 0.251669881555} H5 20 1
1 {} {0.238088550594 0.380420400083 0.23146665206} H6 21 1
1 {} {0.109025822129 0.465127051205 0.17497754568} H7 22 1
1 {} {0.118730238473 0.440763459933 0.288473564571} H8 23 1
1 {} {0.1561022118 0.414307951862 0.202432924085} H9 24 1
1 {} {0.170568715542 0.586973840514 0.105400414741} H10 25 1
1 {} {0.102868728426 0.578016994257 0.299697138846} H11 26 1
1 {} {0.374566860883 0.561545763716 0.273761866975} H12 27 1
1 {} {0.357300571184 0.598727326227 0.421138024036} H13 28 1
1 {} {0.471329317864 0.433954115578 0.39894927779} H14 29 1
1 {} {0.444197830038 0.435805343298 0.245701757842} H15 30 1
1 {} {0.341976437842 0.371739117429 0.441292607763} H16 31 1
1 {} {0.413672014724 0.387038487831 0.517997762043} H17 32 1
1 {} {0.311083880794 0.474963136175 0.554914880026} H18 33 1
1 {} {0.356820311892 0.491720251883 0.610570900703} H19 34 1
1 {} {0.486878146532 0.554945192762 0.308365672073} H20 35 1
1 {} {0.428896767429 0.583255580642 0.362877858231} H21 36 1
6 {} {0.656323895421 0.644151591071 0.48822877707} C4 37 1
14 {} {0.618852076178 0.580562969972 0.456607781487} Si6 38 1
14 {} {0.646159466673 0.728017595901 0.440995116482} Si7 39 1
8 {} {0.592609320974 0.588994587429 0.347502689969} O5 40 1
8 {} {0.636469804134 0.502806698275 0.469190480065} O6 41 1
6 {} {0.574069491084 0.586767505796 0.541550112344} C5 42 1
6 {} {0.597067599283 0.777725866469 0.486471622373} C6 43 1
8 {} {0.647370324261 0.712489846878 0.33052349911} O7 44 1
8 {} {0.691314469744 0.774895399436 0.457663487156} O8 45 1
14 {} {0.639631939157 0.422350653543 0.442148124912} Si8 46 1
7 {} {0.592004779374 0.373170287356 0.458453860957} N4 47 1
14 {} {0.572997581381 0.322468084374 0.366572108412} Si9 48 1
14 {} {0.567202852367 0.365315764465 0.563002561441} Si10 49 1
7 {} {0.602796476586 0.384716144475 0.650415800318} N5 50 1
7 {} {0.606225443116 0.259393319477 0.325578276015} N6 51 1
1 {} {0.646813778652 0.641157292247 0.559793522013} H22 52 1
1 {} {0.690979273554 0.630821670638 0.477123187374} H23 53 1
1 {} {0.613570632548 0.620793780765 0.311671473036} H24 54 1
1 {} {0.566679789617 0.58793336017 0.61608152567} H25 55 1
1 {} {0.57418090594 0.523460623191 0.511105084335} H26 56 1
1 {} {0.545718920707 0.6219697662 0.498750728319} H27 57 1
1 {} {0.595937466558 0.828631532355 0.45696362874} H28 58 1
1 {} {0.599200196039 0.783655312305 0.560121501812} H29 59 1
1 {} {0.563955719394 0.755417124514 0.474123645539} H30 60 1
1 {} {0.649136986172 0.751885863591 0.291731343824} H31 61 1
1 {} {0.692494619368 0.804882442683 0.505515795803} H32 62 1
1 {} {0.64960617025 0.419266144198 0.344148344843} H33 63 1
1 {} {0.679079440046 0.401937724555 0.497810314472} H34 64 1
1 {} {0.531177245157 0.291917434333 0.398080410217} H35 65 1
1 {} {0.563849502436 0.364947446953 0.286450651432} H36 66 1
1 {} {0.528509156101 0.411868051744 0.576073758407} H37 67 1
1 {} {0.552936350521 0.293069002979 0.573556014052} H38 68 1
1 {} {0.609087919074 0.435824824678 0.661870336823} H39 69 1
1 {} {0.631194016847 0.357905182265 0.665831555843} H40 70 1
1 {} {0.629822571277 0.269084936559 0.280765819252} H41 71 1
1 {} {0.613683857347 0.217988412626 0.364106996826} 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
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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@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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