iterations/neb0_image03_iter5.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_image03
@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 {} {0.20766916867 0.528226868133 0.314037379684} C1 1 1
14 {} {0.261594655428 0.491252122614 0.272205074107} Si1 2 1
14 {} {0.160976247446 0.53673585069 0.233021128305} Si2 3 1
8 {} {0.274211476028 0.52441932762 0.174429256613} O1 4 1
8 {} {0.301590740232 0.511521144389 0.343175368839} O2 5 1
6 {} {0.259628648671 0.398078156079 0.265168788358} C2 6 1
6 {} {0.129435889272 0.457023137509 0.215274886517} C3 7 1
8 {} {0.185484125896 0.562540785742 0.138752534977} O3 8 1
8 {} {0.125632042463 0.597896415454 0.259928750044} O4 9 1
14 {} {0.353069688684 0.540479269833 0.348289069429} Si3 10 1
7 {} {0.387822167234 0.47753740703 0.389881783052} N1 11 1
14 {} {0.442219057768 0.475990818589 0.348958461596} Si4 12 1
14 {} {0.367423279047 0.423330857778 0.47267884367} Si5 13 1
7 {} {0.338310314779 0.461162840089 0.558099358677} N2 14 1
7 {} {0.464149380889 0.555653035255 0.355124695698} N3 15 1
1 {} {0.19606402921 0.499629144571 0.372507658418} H1 16 1
1 {} {0.215502466659 0.579060039846 0.33821036752} H2 17 1
1 {} {0.248668104164 0.544460510745 0.14367924296} H3 18 1
1 {} {0.254485059953 0.375108968885 0.331032858374} H4 19 1
1 {} {0.291363140093 0.37906236227 0.238393984147} H5 20 1
1 {} {0.232869540002 0.380965674461 0.220481498458} H6 21 1
1 {} {0.10292159275 0.463194489209 0.165228744581} H7 22 1
1 {} {0.113903459547 0.439257791287 0.277461211027} H8 23 1
1 {} {0.151850717966 0.417214743526 0.191655727254} H9 24 1
1 {} {0.16699396037 0.585646192453 0.0955423955932} H10 25 1
1 {} {0.0972539145641 0.58553057173 0.286003258403} H11 26 1
1 {} {0.369453190847 0.560419159352 0.258374611384} H12 27 1
1 {} {0.351930245482 0.599290670387 0.409309763843} H13 28 1
1 {} {0.46626312876 0.423588790082 0.40164478068} H14 29 1
1 {} {0.444352840202 0.458667172385 0.252263986611} H15 30 1
1 {} {0.335942989649 0.374178326996 0.432421920234} H16 31 1
1 {} {0.406890403114 0.38909828455 0.51198776147} H17 32 1
1 {} {0.306680244962 0.477637502807 0.547158106938} H18 33 1
1 {} {0.354311889174 0.491536858433 0.602099662613} H19 34 1
1 {} {0.487082198807 0.570652065981 0.309236433271} H20 35 1
1 {} {0.470005283545 0.577878151535 0.415064753337} H21 36 1
6 {} {0.652521587629 0.637564072194 0.498664011236} C4 37 1
14 {} {0.613049198825 0.573746826205 0.450763328327} Si6 38 1
14 {} {0.650185994042 0.724245146076 0.453832571197} Si7 39 1
8 {} {0.610726449914 0.582012433656 0.341071149199} O5 40 1
8 {} {0.63273343457 0.499020353218 0.475018380841} O6 41 1
6 {} {0.555966708201 0.579855198232 0.499920662275} C5 42 1
6 {} {0.602590042841 0.77468771221 0.498526974964} C6 43 1
8 {} {0.645867245831 0.713471957223 0.343321276033} O7 44 1
8 {} {0.697775194258 0.765575656759 0.469478369225} O8 45 1
14 {} {0.643327060545 0.42111911661 0.447138618709} Si8 46 1
7 {} {0.598012751525 0.368951186438 0.465293694693} N4 47 1
14 {} {0.578433842794 0.319701905081 0.376729662859} Si9 48 1
14 {} {0.573346571899 0.365632188675 0.571714242923} Si10 49 1
7 {} {0.608550458148 0.384402961791 0.658722689582} N5 50 1
7 {} {0.613483130758 0.257033043968 0.339465081616} N6 51 1
1 {} {0.648387244747 0.639125125739 0.571749780306} H22 52 1
1 {} {0.686578376818 0.618789842132 0.486211578378} H23 53 1
1 {} {0.623066145596 0.62440282905 0.319270095156} H24 54 1
1 {} {0.556109894532 0.569941478301 0.571951639066} H25 55 1
1 {} {0.533944236633 0.542934393278 0.468070091168} H26 56 1
1 {} {0.541512917466 0.629869083641 0.488965658311} H27 57 1
1 {} {0.601827561733 0.825106896896 0.469139350455} H28 58 1
1 {} {0.604638346428 0.780201631887 0.571466790361} H29 59 1
1 {} {0.570510034254 0.75051347627 0.483324213472} H30 60 1
1 {} {0.653888958246 0.750872996603 0.30537549671} H31 61 1
1 {} {0.698126816858 0.800627732447 0.514087916506} H32 62 1
1 {} {0.654886430419 0.416067501924 0.350381935637} H33 63 1
1 {} {0.682529321432 0.400743877759 0.501924797248} H34 64 1
1 {} {0.536684252881 0.287718379904 0.409599982261} H35 65 1
1 {} {0.570286158942 0.362588166847 0.297140054717} H36 66 1
1 {} {0.536153074497 0.415021727891 0.577941044989} H37 67 1
1 {} {0.556135024862 0.296210294561 0.583449926145} H38 68 1
1 {} {0.615126584219 0.432976043763 0.673636004159} H39 69 1
1 {} {0.635565533272 0.355284422498 0.671795740898} H40 70 1
1 {} {0.638108984161 0.268093181177 0.295195084051} H41 71 1
1 {} {0.62303700678 0.219268591063 0.380686116684} 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
Order 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
@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