./iterations/neb0_image03_iter6.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.20766801041 0.528230253322 0.314039098186} C1 1 1
14 {} {0.2615905403 0.491252498638 0.272222524072} Si1 2 1
14 {} {0.16098113685 0.536731081788 0.233008147328} Si2 3 1
8 {} {0.274200332819 0.524391501197 0.174428567368} O1 4 1
8 {} {0.301602854832 0.511518443168 0.343161856476} O2 5 1
6 {} {0.259627474689 0.398085444805 0.265173004571} C2 6 1
6 {} {0.129435401508 0.457023145738 0.215276304751} C3 7 1
8 {} {0.185491934295 0.562541375419 0.138752856619} O3 8 1
8 {} {0.125640162192 0.597887052678 0.259949161559} O4 9 1
14 {} {0.353078382335 0.540494281467 0.348309927851} Si3 10 1
7 {} {0.387828209447 0.477542261851 0.389887614517} N1 11 1
14 {} {0.44220427672 0.47597710928 0.348924121016} Si4 12 1
14 {} {0.367427592528 0.423329461622 0.47267841187} Si5 13 1
7 {} {0.338310205846 0.461152836218 0.558101948851} N2 14 1
7 {} {0.46411944849 0.555630056834 0.355079115722} N3 15 1
1 {} {0.196068701464 0.499628110656 0.372498619003} H1 16 1
1 {} {0.21551105847 0.579060614686 0.338201852162} H2 17 1
1 {} {0.248673356334 0.54446407165 0.14366920488} H3 18 1
1 {} {0.254486425276 0.375101089764 0.331023401595} H4 19 1
1 {} {0.291361350937 0.379052090445 0.238408734379} H5 20 1
1 {} {0.232871830989 0.380966629415 0.220493398934} H6 21 1
1 {} {0.102923499036 0.46320195582 0.165229046328} H7 22 1
1 {} {0.113902435531 0.43926077671 0.277467587902} H8 23 1
1 {} {0.151851810249 0.417213123224 0.191660121763} H9 24 1
1 {} {0.166994597777 0.585644651652 0.0955564595605} H10 25 1
1 {} {0.0972577863125 0.58552629412 0.286010296372} H11 26 1
1 {} {0.369452912903 0.560419172274 0.258406871371} H12 27 1
1 {} {0.351932781629 0.599281236785 0.409303821179} H13 28 1
1 {} {0.466263710423 0.423597272014 0.401634704587} H14 29 1
1 {} {0.444353891628 0.45865999201 0.252274551702} H15 30 1
1 {} {0.335948637894 0.374181116164 0.432423632644} H16 31 1
1 {} {0.406894185136 0.389093669835 0.511985256046} H17 32 1
1 {} {0.306680775941 0.477638773397 0.547162653826} H18 33 1
1 {} {0.354306748029 0.491540971308 0.602098667443} H19 34 1
1 {} {0.487080734781 0.570649447302 0.309269474423} H20 35 1
1 {} {0.469984304582 0.577881383596 0.414990962473} H21 36 1
6 {} {0.652519832986 0.637560225023 0.498658048517} C4 37 1
14 {} {0.613054929961 0.573754612599 0.450765043673} Si6 38 1
14 {} {0.650192977555 0.724251852221 0.453833789628} Si7 39 1
8 {} {0.610708283529 0.582016145543 0.341059628224} O5 40 1
8 {} {0.632744364788 0.49903037616 0.475023836037} O6 41 1
6 {} {0.555984829932 0.579856261087 0.499975485764} C5 42 1
6 {} {0.602592049477 0.774692432249 0.498526887948} C6 43 1
8 {} {0.645883542626 0.713465350649 0.343307416735} O7 44 1
8 {} {0.697765938163 0.765580826057 0.469476463443} O8 45 1
14 {} {0.643317348438 0.42111852256 0.447135225012} Si8 46 1
7 {} {0.59801535662 0.368965239469 0.465343432002} N4 47 1
14 {} {0.578433916321 0.319677736904 0.376719691699} Si9 48 1
14 {} {0.573328778097 0.365624168703 0.571644268358} Si10 49 1
7 {} {0.608561222169 0.384408008699 0.658742491835} N5 50 1
7 {} {0.613470791028 0.257039960624 0.339453259446} N6 51 1
1 {} {0.648388227136 0.639126079562 0.571745440956} H22 52 1
1 {} {0.686576798253 0.618805067477 0.486206622266} H23 53 1
1 {} {0.623063535736 0.624404851298 0.319261080362} H24 54 1
1 {} {0.556108356645 0.569954786298 0.571987607796} H25 55 1
1 {} {0.533988837667 0.542926217582 0.468105540709} H26 56 1
1 {} {0.541516394135 0.629863807876 0.488973741308} H27 57 1
1 {} {0.601823042535 0.825107882438 0.46913052496} H28 58 1
1 {} {0.604633814915 0.780205726522 0.571470631395} H29 59 1
1 {} {0.570507067176 0.750520545353 0.483323740485} H30 60 1
1 {} {0.653888931693 0.750878273368 0.305359062684} H31 61 1
1 {} {0.698123933291 0.800628355072 0.514078338809} H32 62 1
1 {} {0.654883933509 0.416072066398 0.350379843778} H33 63 1
1 {} {0.682532345255 0.4007473744 0.501934387878} H34 64 1
1 {} {0.536682350936 0.287728619287 0.409592308153} H35 65 1
1 {} {0.570280933896 0.362590971225 0.297135278982} H36 66 1
1 {} {0.53614815861 0.415017355745 0.577955646297} H37 67 1
1 {} {0.556137734086 0.296199607022 0.583454542618} H38 68 1
1 {} {0.615122508806 0.432978771853 0.673628755038} H39 69 1
1 {} {0.635565181191 0.355289537739 0.671802793376} H40 70 1
1 {} {0.638098236022 0.268095653153 0.295186022719} H41 71 1
1 {} {0.623025877631 0.219270421151 0.380669256461} 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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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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