iterations/neb0_image08_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_image08
@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 {} {0.225968189604 0.52489495362 0.344157608341} C1 1 1
14 {} {0.278789607176 0.48698037438 0.30140152163} Si1 2 1
14 {} {0.179923889575 0.533775259816 0.26360477677} Si2 3 1
8 {} {0.292658971921 0.517568241014 0.202976906987} O1 4 1
8 {} {0.314656537586 0.513775977905 0.377964504912} O2 5 1
6 {} {0.278660168096 0.393908198599 0.296880253666} C2 6 1
6 {} {0.148719202301 0.453804717194 0.245758773466} C3 7 1
8 {} {0.204728227087 0.561160284164 0.171157662673} O3 8 1
8 {} {0.144756578628 0.593563132276 0.292894917952} O4 9 1
14 {} {0.367285434875 0.534642265641 0.376548103225} Si3 10 1
7 {} {0.399162575497 0.464498898833 0.404347256288} N1 11 1
14 {} {0.441460541003 0.463081182872 0.329087178056} Si4 12 1
14 {} {0.383481837625 0.416984714395 0.504285638801} Si5 13 1
7 {} {0.355613146253 0.456884384137 0.593078038968} N2 14 1
7 {} {0.432082229534 0.565892015057 0.290396413508} N3 15 1
1 {} {0.215139433121 0.496386189448 0.403159621505} H1 16 1
1 {} {0.235220649532 0.575232102482 0.367958627661} H2 17 1
1 {} {0.26763656433 0.541060732894 0.173037403966} H3 18 1
1 {} {0.273228139823 0.370558140822 0.362345562751} H4 19 1
1 {} {0.310299147738 0.374793100462 0.270050789622} H5 20 1
1 {} {0.251952127024 0.377609481962 0.251753573226} H6 21 1
1 {} {0.122085583908 0.460371096392 0.196053413791} H7 22 1
1 {} {0.132977625964 0.436870331017 0.308139822541} H8 23 1
1 {} {0.170480556966 0.413007591568 0.222668984456} H9 24 1
1 {} {0.185280512781 0.582833332965 0.126428505826} H10 25 1
1 {} {0.115967531667 0.579650926669 0.318415819141} H11 26 1
1 {} {0.381977009353 0.555307805178 0.282998287003} H12 27 1
1 {} {0.372156861289 0.59564234841 0.44080797772} H13 28 1
1 {} {0.483224877445 0.450577585227 0.404578902341} H14 29 1
1 {} {0.450536600393 0.408754578602 0.252200746065} H15 30 1
1 {} {0.350777665537 0.361343715051 0.469916817602} H16 31 1
1 {} {0.425657627761 0.385205110955 0.5431793816} H17 32 1
1 {} {0.325863931717 0.47480093156 0.58055553001} H18 33 1
1 {} {0.371648005107 0.488342484161 0.633616676147} H19 34 1
1 {} {0.47309660688 0.560077455661 0.300065766772} H20 35 1
1 {} {0.393836188086 0.598830596451 0.350895273041} H21 36 1
6 {} {0.658890001954 0.646965609978 0.469622693887} C4 37 1
14 {} {0.611078404005 0.583544818484 0.44879920015} Si6 38 1
14 {} {0.637175361337 0.732331732445 0.420977987599} Si7 39 1
8 {} {0.584580794757 0.591042743146 0.346522775037} O5 40 1
8 {} {0.62785761385 0.504321408671 0.444273402431} O6 41 1
6 {} {0.568645088826 0.578215087511 0.534218025991} C5 42 1
6 {} {0.584601919557 0.776636002769 0.466617394974} C6 43 1
8 {} {0.629429389747 0.717859370951 0.311250834404} O7 44 1
8 {} {0.682283283573 0.782422493519 0.433299316185} O8 45 1
14 {} {0.626650690837 0.422032917012 0.417038574571} Si8 46 1
7 {} {0.579570067686 0.373445448535 0.437399213312} N4 47 1
14 {} {0.559657071062 0.321877788723 0.346595704224} Si9 48 1
14 {} {0.554738652814 0.367746168918 0.541340398173} Si10 49 1
7 {} {0.591540656152 0.386452241879 0.627654017785} N5 50 1
7 {} {0.593913808139 0.259809013007 0.307579594464} N6 51 1
1 {} {0.640740120622 0.645498141817 0.537819395089} H22 52 1
1 {} {0.698043101815 0.642099907949 0.466688134121} H23 53 1
1 {} {0.596402727925 0.623863649609 0.294866424549} H24 54 1
1 {} {0.580273640662 0.61167196513 0.6158206734} H25 55 1
1 {} {0.567771554854 0.515797167737 0.523430145644} H26 56 1
1 {} {0.538495259889 0.609329881692 0.494832710614} H27 57 1
1 {} {0.583294358928 0.827349085076 0.437277245913} H28 58 1
1 {} {0.586085424437 0.783642938013 0.53962704126} H29 59 1
1 {} {0.551854636382 0.753554232205 0.451425740944} H30 60 1
1 {} {0.634188383189 0.754232765195 0.270432801088} H31 61 1
1 {} {0.680233977394 0.810008787588 0.484856386595} H32 62 1
1 {} {0.6360316757 0.417169179877 0.317487808206} H33 63 1
1 {} {0.665795373227 0.399812300235 0.472454149713} H34 64 1
1 {} {0.517153182724 0.290097634473 0.379756915752} H35 65 1
1 {} {0.55084317086 0.367029042874 0.265898221118} H36 66 1
1 {} {0.519581403521 0.417800291557 0.55894035213} H37 67 1
1 {} {0.537164160264 0.298085438355 0.553006238848} H38 68 1
1 {} {0.595788588996 0.43654406929 0.644596975231} H39 69 1
1 {} {0.619858541649 0.357297519171 0.644314811169} H40 70 1
1 {} {0.617579458147 0.270775534331 0.264375341061} H41 71 1
1 {} {0.602895949725 0.222270298118 0.345344434992} 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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Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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