iterations/neb0_image06_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848987318177 0.307578434822 0.0631860656528} Si1 1 0.0 1
14 {} {0.849569630536 0.385188944549 0.443997863699} Si2 2 0.0 1
14 {} {0.0989213157793 0.307328436569 0.192298963789} Si3 3 0.0 1
14 {} {0.098905599017 0.383475718305 0.318040801326} Si4 4 0.0 1
14 {} {0.856638279597 0.540999879512 0.436442521842} Si5 5 0.0 1
14 {} {0.103343768672 0.537597124137 0.307480521207} Si6 6 0.0 1
14 {} {0.848590908124 0.458856814159 0.0663481504211} Si7 7 0.0 1
14 {} {0.845326529263 0.229692111962 0.441931352682} Si8 8 0.0 1
14 {} {0.099611986935 0.458595266252 0.19160421611} Si9 9 0.0 1
14 {} {0.095152702447 0.228939308802 0.314069488753} Si10 10 0.0 1
8 {} {0.356996655412 0.594410574501 0.517849913947} O1 11 0.0 1
14 {} {0.319863314815 0.656227956468 0.52131456645} Si11 12 0.0 1
8 {} {0.111769378316 0.589998207251 0.211013444277} O2 13 0.0 1
1 {} {0.0123788021667 0.593422948984 0.150099600183} H1 14 0.0 1
8 {} {0.334405886141 0.177968272656 0.540702186211} O3 15 0.0 1
1 {} {0.933390467296 0.175167759715 0.601330931508} H2 16 0.0 1
8 {} {0.0840717130313 0.177117323287 0.216023770035} O4 17 0.0 1
1 {} {0.183084740945 0.173761008887 0.155811624234} H3 18 0.0 1
14 {} {0.849377940576 0.307933026464 0.565238985272} Si12 19 0.0 1
14 {} {0.849329855118 0.384209772597 0.938669746424} Si13 20 0.0 1
14 {} {0.0991763489695 0.308787314495 0.69371302906} Si14 21 0.0 1
14 {} {0.0999576856222 0.387150125559 0.813518664452} Si15 22 0.0 1
14 {} {0.850202519741 0.53733540711 0.948332433875} Si16 23 0.0 1
14 {} {0.100991085933 0.541663952867 0.825327783801} Si17 24 0.0 1
14 {} {0.850875682506 0.464031987276 0.562395850815} Si18 25 0.0 1
14 {} {0.845349556019 0.22893378397 0.942393179343} Si19 26 0.0 1
14 {} {0.0997418653538 0.466126739979 0.691627425747} Si20 27 0.0 1
14 {} {0.0954932119004 0.229946424091 0.815165830711} Si21 28 0.0 1
8 {} {0.364291019841 0.589183357111 0.046414114566} O5 29 0.0 1
1 {} {0.263451058299 0.593579960974 0.105470256915} H4 30 0.0 1
8 {} {0.137545249725 0.602936285107 0.770932429991} O6 31 0.0 1
1 {} {0.0568188740495 0.622527993846 0.716597863246} H5 32 0.0 1
8 {} {0.334217924825 0.177255848926 0.0410120097109} O7 33 0.0 1
1 {} {0.933306330906 0.173891222006 0.101135851353} H6 34 0.0 1
8 {} {0.0844173260833 0.179161757515 0.714259121005} O8 35 0.0 1
1 {} {0.183915582744 0.175657996321 0.654332087375} H7 36 0.0 1
14 {} {0.349077924224 0.307573343318 0.0632949673625} Si22 37 0.0 1
14 {} {0.349391386457 0.385194843026 0.443309449888} Si23 38 0.0 1
14 {} {0.599075535132 0.307680247118 0.19231557579} Si24 39 0.0 1
14 {} {0.60001945362 0.383646972216 0.318641824564} Si25 40 0.0 1
14 {} {0.354480453061 0.539208909048 0.431278889855} Si26 41 0.0 1
14 {} {0.606853555994 0.539362765772 0.310295767749} Si27 42 0.0 1
14 {} {0.351929997969 0.458779212539 0.0681959803071} Si28 43 0.0 1
14 {} {0.345186351787 0.22946924846 0.441742567282} Si29 44 0.0 1
14 {} {0.601380843854 0.459670457182 0.195166879315} Si30 45 0.0 1
14 {} {0.595326190334 0.229287088262 0.314122992099} Si31 46 0.0 1
8 {} {0.858072738505 0.592926262813 0.532960691173} O9 47 0.0 1
1 {} {0.944242994836 0.621093801645 0.522984872482} H8 48 0.0 1
8 {} {0.613896072838 0.591225966112 0.212531311104} O10 49 0.0 1
1 {} {0.513838972443 0.593949180324 0.151669886827} H9 50 0.0 1
8 {} {0.834173759134 0.178261370944 0.541057142977} O11 51 0.0 1
1 {} {0.433513168099 0.174737228622 0.60099193468} H10 52 0.0 1
8 {} {0.584455335695 0.177510151406 0.215951528271} O12 53 0.0 1
1 {} {0.683414077543 0.174092910706 0.155712643318} H11 54 0.0 1
14 {} {0.348780999995 0.307803501641 0.565023171782} Si32 55 0.0 1
14 {} {0.350253379192 0.384377515782 0.939352670358} Si33 56 0.0 1
14 {} {0.599011097131 0.308302283816 0.693094344852} Si34 57 0.0 1
14 {} {0.599648858548 0.386335145444 0.812850897196} Si35 58 0.0 1
14 {} {0.348679419093 0.536626106906 0.950911515225} Si36 59 0.0 1
14 {} {0.597562322098 0.539297853621 0.824959602755} Si37 60 0.0 1
14 {} {0.350212746929 0.464107004095 0.563352020225} Si38 61 0.0 1
14 {} {0.345444908649 0.228918157532 0.942553780803} Si39 62 0.0 1
14 {} {0.600924290869 0.464610666757 0.690995164469} Si40 63 0.0 1
14 {} {0.595318458801 0.229633816259 0.814999918035} Si41 64 0.0 1
8 {} {0.861841838572 0.589992735075 0.0439715697639} O13 65 0.0 1
1 {} {0.762669093989 0.593936256362 0.104703814751} H12 66 0.0 1
8 {} {0.594147210737 0.595845341661 0.743654773239} O14 67 0.0 1
14 {} {0.603970796147 0.658687751935 0.74118162422} Si42 68 0.0 1
8 {} {0.834352072501 0.177286195102 0.040872994539} O15 69 0.0 1
1 {} {0.433240111548 0.17395905861 0.101237306265} H13 70 0.0 1
8 {} {0.584280436007 0.178670826251 0.714578113878} O16 71 0.0 1
1 {} {0.683633101637 0.17539928791 0.654444291589} H14 72 0.0 1
7 {} {0.471956445914 0.687471955717 0.619545921842} N 73 0.0 1
1 {} {0.43451280589 0.752204460644 0.654299743125} H16 74 0.0 1
9 {} {0.797299077747 0.679267973987 0.718814504423} F4 75 0.0 1
9 {} {0.312041646382 0.677843627753 0.384005773158} F5 76 0.0 1
9 {} {0.544712495989 0.681503900409 0.871059031467} F3 77 0.0 1
9 {} {0.12752903612 0.668928377005 0.572176863367} F1 78 0.0 1
9 {} {0.431799037558 0.789538021106 0.664964946783} F2 79 0.0 1
9 {} {0.584424079226 0.703577481704 0.518339423385} F6 80 0.0 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}}}
@end
@data
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end