iterations/neb0_image04_iter46.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 {} {0.211175637133 0.527695243046 0.318667938148} C1 1 1
14 {} {0.264705344724 0.489869528328 0.276829630707} Si1 2 1
14 {} {0.164429014793 0.536164480292 0.23816980753} Si2 3 1
8 {} {0.276886345304 0.520476996519 0.177326450565} O1 4 1
8 {} {0.304350063554 0.511887007538 0.34788612378} O2 5 1
6 {} {0.262749406088 0.396684841848 0.271302655599} C2 6 1
6 {} {0.132772833644 0.456442520069 0.220758763123} C3 7 1
8 {} {0.188550272303 0.562231509429 0.144160972852} O3 8 1
8 {} {0.129226634067 0.596435778375 0.266989703221} O4 9 1
14 {} {0.355907787936 0.540583411494 0.353913959842} Si3 10 1
7 {} {0.390195867515 0.476502564364 0.394582779528} N1 11 1
14 {} {0.443164144588 0.474328874922 0.348016001797} Si4 12 1
14 {} {0.37043382397 0.422274138854 0.478527377972} Si5 13 1
7 {} {0.340947213628 0.460050784585 0.563956439776} N2 14 1
7 {} {0.460165290672 0.557986747481 0.34637605994} N3 15 1
1 {} {0.199446673573 0.499385715362 0.377222054608} H1 16 1
1 {} {0.219260257538 0.57852381043 0.342402665899} H2 17 1
1 {} {0.251837530437 0.543667229717 0.147992620996} H3 18 1
1 {} {0.257355364484 0.373337083435 0.336858292514} H4 19 1
1 {} {0.294448997187 0.377614047559 0.244415837123} H5 20 1
1 {} {0.236003126721 0.380431034885 0.226031534842} H6 21 1
1 {} {0.106274300139 0.463185305514 0.170694297391} H7 22 1
1 {} {0.117010547803 0.439286545886 0.283073361883} H8 23 1
1 {} {0.154780818732 0.4160248577 0.197280926542} H9 24 1
1 {} {0.169727888448 0.585692467929 0.100808419119} H10 25 1
1 {} {0.100462891868 0.58328303988 0.292383863905} H11 26 1
1 {} {0.372597568926 0.56039326713 0.264490330628} H12 27 1
1 {} {0.35504749982 0.598938921531 0.415513323301} H13 28 1
1 {} {0.469392161238 0.42550458782 0.404143986473} H14 29 1
1 {} {0.445816064036 0.45211412449 0.253256934003} H15 30 1
1 {} {0.339134508462 0.372905675044 0.437783603228} H16 31 1
1 {} {0.410340054334 0.388362252492 0.516706830723} H17 32 1
1 {} {0.309663737852 0.476514051952 0.552067782671} H18 33 1
1 {} {0.35696634403 0.491309126027 0.607519787517} H19 34 1
1 {} {0.488778925478 0.56606650846 0.310600483018} H20 35 1
1 {} {0.462243906923 0.579156394921 0.408215154845} H21 36 1
6 {} {0.65189113511 0.639615828128 0.493146413329} C4 37 1
14 {} {0.612388017955 0.57560760079 0.449757281906} Si6 38 1
14 {} {0.647506880669 0.725737429474 0.447723108991} Si7 39 1
8 {} {0.604688501467 0.584068574802 0.34003368234} O5 40 1
8 {} {0.631761134817 0.500299669375 0.470299054443} O6 41 1
6 {} {0.557388518127 0.580852493807 0.505578121334} C5 42 1
6 {} {0.599322089472 0.77567691098 0.492363364152} C6 43 1
8 {} {0.644077876319 0.713657266264 0.337028813957} O7 44 1
8 {} {0.694526723924 0.768501628053 0.46369349001} O8 45 1
14 {} {0.640550494282 0.421759121133 0.44284229179} Si8 46 1
7 {} {0.594723531731 0.370212991998 0.459997252081} N4 47 1
14 {} {0.575067373247 0.32098943908 0.371420789645} Si9 48 1
14 {} {0.570249412442 0.365993828255 0.567043536807} Si10 49 1
7 {} {0.60514526238 0.384712457053 0.65325369977} N5 50 1
7 {} {0.60991740824 0.258099810423 0.332990237504} N6 51 1
1 {} {0.646250176696 0.640123097607 0.565902643021} H22 52 1
1 {} {0.686231914295 0.622170263265 0.481075849652} H23 53 1
1 {} {0.618722936505 0.623760149192 0.314558112461} H24 54 1
1 {} {0.557263938324 0.574933892618 0.578178315013} H25 55 1
1 {} {0.539554029197 0.538670948935 0.47473548861} H26 56 1
1 {} {0.540375832173 0.628254154541 0.488314464115} H27 57 1
1 {} {0.598551778185 0.826206219653 0.46327594696} H28 58 1
1 {} {0.601525280709 0.78136834901 0.565415989943} H29 59 1
1 {} {0.566962233997 0.751894216838 0.477912416452} H30 60 1
1 {} {0.650828867994 0.751423295844 0.299096213808} H31 61 1
1 {} {0.694824788388 0.801929918337 0.508883361091} H32 62 1
1 {} {0.651744907158 0.417030628888 0.345726607839} H33 63 1
1 {} {0.679684625401 0.401188689387 0.497654546178} H34 64 1
1 {} {0.533447540666 0.289038102567 0.403914039318} H35 65 1
1 {} {0.566895147658 0.363659875769 0.291436390106} H36 66 1
1 {} {0.532515125941 0.414456193049 0.57425097775} H37 67 1
1 {} {0.5534272419 0.295991413734 0.578008604381} H38 68 1
1 {} {0.611736339447 0.434073648313 0.667820253788} H39 69 1
1 {} {0.632483075185 0.356240781222 0.667071891472} H40 70 1
1 {} {0.63421819038 0.268559749999 0.288819253164} H41 71 1
1 {} {0.618980561122 0.219233730788 0.373658923787} 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
UseColor int 0
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@data
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