iterations/neb0_image04_iter55.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 {} {0.211340187526 0.527644813421 0.318796799504} C1 1 1
14 {} {0.264953180415 0.489885453294 0.277356314112} Si1 2 1
14 {} {0.164537864556 0.535787472491 0.238394590914} Si2 3 1
8 {} {0.276820218539 0.51975606841 0.177453068831} O1 4 1
8 {} {0.304502362104 0.512162648753 0.34787952955} O2 5 1
6 {} {0.262888238383 0.396755238474 0.271694345949} C2 6 1
6 {} {0.132883069903 0.456400755368 0.221060514926} C3 7 1
8 {} {0.188623962115 0.562611380297 0.143897886648} O3 8 1
8 {} {0.129078336521 0.596410197302 0.267838152311} O4 9 1
14 {} {0.35583525181 0.540269551606 0.35378382701} Si3 10 1
7 {} {0.389798034171 0.476259404219 0.394843804248} N1 11 1
14 {} {0.442874312674 0.473569172117 0.348283385274} Si4 12 1
14 {} {0.370550226316 0.42239155559 0.477946551465} Si5 13 1
7 {} {0.341365390332 0.459903372864 0.56394577244} N2 14 1
7 {} {0.459177831495 0.557040947512 0.344394043203} N3 15 1
1 {} {0.199711214574 0.499461468671 0.377391815831} H1 16 1
1 {} {0.219569886518 0.578422876876 0.342387893725} H2 17 1
1 {} {0.252098536514 0.543287197631 0.14824817995} H3 18 1
1 {} {0.257444879825 0.373162386732 0.337064147028} H4 19 1
1 {} {0.294551071118 0.377249315548 0.244902082836} H5 20 1
1 {} {0.236168008497 0.380171008051 0.226463616585} H6 21 1
1 {} {0.106467619561 0.463189567295 0.170986983424} H7 22 1
1 {} {0.117180465325 0.439382718457 0.283288785381} H8 23 1
1 {} {0.15482912076 0.416004842698 0.197677101085} H9 24 1
1 {} {0.169896372231 0.585634885841 0.101424308783} H10 25 1
1 {} {0.100795821191 0.582995941233 0.292727709809} H11 26 1
1 {} {0.372515681624 0.560542346541 0.264839344838} H12 27 1
1 {} {0.355163145316 0.598790309477 0.415970871202} H13 28 1
1 {} {0.469542460912 0.426694748584 0.403000790009} H14 29 1
1 {} {0.445325629833 0.450669981464 0.252730694433} H15 30 1
1 {} {0.339320665552 0.37278581216 0.43851566326} H16 31 1
1 {} {0.410434083425 0.388401384299 0.517010519281} H17 32 1
1 {} {0.309727422091 0.476393257856 0.552346338105} H18 33 1
1 {} {0.356880687939 0.491136181192 0.607506810685} H19 34 1
1 {} {0.488661905257 0.566290770161 0.310924039002} H20 35 1
1 {} {0.460553188476 0.58011730135 0.404353828283} H21 36 1
6 {} {0.652270876549 0.639751104434 0.492900587411} C4 37 1
14 {} {0.612765752642 0.575506131341 0.449731142422} Si6 38 1
14 {} {0.647536624975 0.726031199741 0.447463063586} Si7 39 1
8 {} {0.604010613516 0.584156356438 0.340899345377} O5 40 1
8 {} {0.632221023823 0.500496928174 0.470344161786} O6 41 1
6 {} {0.558009184474 0.580542225312 0.50715394581} C5 42 1
6 {} {0.599231925135 0.775763869116 0.491828920359} C6 43 1
8 {} {0.64414948906 0.713720976486 0.337020999376} O7 44 1
8 {} {0.694393246321 0.768968666221 0.462548277991} O8 45 1
14 {} {0.640636556319 0.421961398591 0.442736127805} Si8 46 1
7 {} {0.594605870462 0.370429826521 0.459222943753} N4 47 1
14 {} {0.57509990013 0.321374057787 0.371107748576} Si9 48 1
14 {} {0.569960882168 0.365717563579 0.566987795367} Si10 49 1
7 {} {0.60510725595 0.385108105761 0.653318606254} N5 50 1
7 {} {0.609591570927 0.258129459707 0.333090749319} N6 51 1
1 {} {0.646947017999 0.640722082311 0.565841922148} H22 52 1
1 {} {0.686851791435 0.62306041664 0.481226106513} H23 53 1
1 {} {0.618249327145 0.623738263868 0.314659928172} H24 54 1
1 {} {0.558330997055 0.575652354585 0.579698858422} H25 55 1
1 {} {0.539880460219 0.538031396195 0.478263606267} H26 56 1
1 {} {0.540273869978 0.627615256444 0.488907371221} H27 57 1
1 {} {0.598398400023 0.826146208472 0.462802177224} H28 58 1
1 {} {0.601466936317 0.781407416853 0.564709973444} H29 59 1
1 {} {0.566920348099 0.752016965152 0.477455761499} H30 60 1
1 {} {0.650724055867 0.751568522597 0.298370620839} H31 61 1
1 {} {0.694677948722 0.802758957478 0.509337015589} H32 62 1
1 {} {0.651672510044 0.416964593562 0.34549368052} H33 63 1
1 {} {0.679563730728 0.400837581515 0.497469493855} H34 64 1
1 {} {0.533148837073 0.289177229152 0.403753869989} H35 65 1
1 {} {0.566727668285 0.363884804656 0.291228655834} H36 66 1
1 {} {0.532297495591 0.414194752158 0.574101377627} H37 67 1
1 {} {0.553464275599 0.295953002333 0.577638796949} H38 68 1
1 {} {0.611507360066 0.433907461132 0.667434236275} H39 69 1
1 {} {0.632367829864 0.356340135499 0.666868773579} H40 70 1
1 {} {0.634010488155 0.268681535431 0.288043235704} H41 71 1
1 {} {0.618539288101 0.219353721734 0.372818162608} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end