iterations/neb0_image04_iter59.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848430346623 0.307121956681 0.0630084598961} Si1 1 0.0 1
14 {} {0.848656205102 0.385285862666 0.444953668232} Si2 2 0.0 1
14 {} {0.0984226428355 0.307029735566 0.19318503802} Si3 3 0.0 1
14 {} {0.0985564859758 0.383328948474 0.318036070237} Si4 4 0.0 1
14 {} {0.856339533827 0.541073930189 0.436803341849} Si5 5 0.0 1
14 {} {0.102572052069 0.537336622077 0.306773824426} Si6 6 0.0 1
14 {} {0.850199492591 0.458991974793 0.0642243316783} Si7 7 0.0 1
14 {} {0.845207103571 0.229286431086 0.442209788416} Si8 8 0.0 1
14 {} {0.0992294875883 0.458474372054 0.192732407542} Si9 9 0.0 1
14 {} {0.0950641052052 0.228535417546 0.313958066453} Si10 10 0.0 1
8 {} {0.351438438892 0.593224617473 0.520524438573} O1 11 0.0 1
14 {} {0.338601456275 0.657829851707 0.521404681522} Si11 12 0.0 1
8 {} {0.111051772274 0.589737752897 0.211838160499} O2 13 0.0 1
1 {} {0.0112597076159 0.593407669839 0.151486571708} H1 14 0.0 1
8 {} {0.334127483879 0.177998528272 0.541172517376} O3 15 0.0 1
1 {} {0.933202868186 0.174662807113 0.601522360693} H2 16 0.0 1
8 {} {0.0837927430893 0.176877546467 0.215976585697} O4 17 0.0 1
1 {} {0.18277529753 0.173242005799 0.155873076541} H3 18 0.0 1
14 {} {0.848874989842 0.307673131166 0.564525962502} Si12 19 0.0 1
14 {} {0.849322835694 0.383871211786 0.938988669634} Si13 20 0.0 1
14 {} {0.099055048315 0.308283556195 0.693859865623} Si14 21 0.0 1
14 {} {0.0993992097914 0.386493814077 0.812021101164} Si15 22 0.0 1
14 {} {0.851281472773 0.537871320561 0.949088898978} Si16 23 0.0 1
14 {} {0.101683511039 0.541548684404 0.824681599491} Si17 24 0.0 1
14 {} {0.850035988151 0.464051252674 0.562988541382} Si18 25 0.0 1
14 {} {0.845117419016 0.228435460668 0.942634670968} Si19 26 0.0 1
14 {} {0.0991491398611 0.465180189041 0.693224737483} Si20 27 0.0 1
14 {} {0.0952490433993 0.229404919902 0.814705314425} Si21 28 0.0 1
8 {} {0.36277244053 0.588846081417 0.0475430879387} O5 29 0.0 1
1 {} {0.262139102218 0.593939402111 0.106501879999} H4 30 0.0 1
8 {} {0.124307668584 0.598540555838 0.75199439778} O6 31 0.0 1
1 {} {0.0264172548703 0.622530148201 0.737092894952} H5 32 0.0 1
8 {} {0.333943492972 0.176879606919 0.0410890854881} O7 33 0.0 1
1 {} {0.932966633959 0.173333113343 0.101144306604} H6 34 0.0 1
8 {} {0.0841599231673 0.178527342613 0.714566420604} O8 35 0.0 1
1 {} {0.183493132046 0.174891416237 0.654608452028} H7 36 0.0 1
14 {} {0.348257874503 0.306984231292 0.0629693915444} Si22 37 0.0 1
14 {} {0.348689795505 0.385495281253 0.44482440485} Si23 38 0.0 1
14 {} {0.59823120112 0.307081888015 0.193190062076} Si24 39 0.0 1
14 {} {0.598804041604 0.383494173455 0.317872300423} Si25 40 0.0 1
14 {} {0.353509423244 0.539906579894 0.433943538637} Si26 41 0.0 1
14 {} {0.607090756518 0.538122540042 0.308230748896} Si27 42 0.0 1
14 {} {0.350475528686 0.458040068366 0.0667625616376} Si28 43 0.0 1
14 {} {0.345135326122 0.229249314796 0.44207236561} Si29 44 0.0 1
14 {} {0.601831419121 0.458891421286 0.193265944756} Si30 45 0.0 1
14 {} {0.595154119341 0.228570631051 0.314013290009} Si31 46 0.0 1
8 {} {0.854793260754 0.593504936613 0.527243763993} O9 47 0.0 1
1 {} {0.937904070485 0.622734325321 0.517721868661} H8 48 0.0 1
8 {} {0.614389566099 0.589966177753 0.211674095455} O10 49 0.0 1
1 {} {0.512936945871 0.594080652304 0.15262256906} H9 50 0.0 1
8 {} {0.833967077921 0.178077701505 0.541418409915} O11 51 0.0 1
1 {} {0.433306528377 0.174426410501 0.601248560062} H10 52 0.0 1
8 {} {0.584090665681 0.176944726135 0.215940206029} O12 53 0.0 1
1 {} {0.683034693513 0.173385349554 0.155766766925} H11 54 0.0 1
14 {} {0.348658147853 0.307817137421 0.563982579498} Si32 55 0.0 1
14 {} {0.349054242692 0.383579102044 0.939258016534} Si33 56 0.0 1
14 {} {0.598496846955 0.307944628499 0.693531825807} Si34 57 0.0 1
14 {} {0.598996528106 0.385894235145 0.812143266892} Si35 58 0.0 1
14 {} {0.350327844676 0.536649874414 0.952389228724} Si36 59 0.0 1
14 {} {0.598361065655 0.539990601884 0.824014074531} Si37 60 0.0 1
14 {} {0.348768986745 0.463672956132 0.563512805337} Si38 61 0.0 1
14 {} {0.345069719697 0.228397414162 0.942744262558} Si39 62 0.0 1
14 {} {0.59923865695 0.464180534394 0.692370547432} Si40 63 0.0 1
14 {} {0.595038830771 0.229258049244 0.814677941383} Si41 64 0.0 1
8 {} {0.861652024721 0.589999172654 0.0448031741714} O13 65 0.0 1
1 {} {0.761555372923 0.594245203103 0.104894008532} H12 66 0.0 1
8 {} {0.594529825793 0.595123759467 0.743295716008} O14 67 0.0 1
14 {} {0.60347607979 0.659772170751 0.738126529153} Si42 68 0.0 1
8 {} {0.833972386715 0.176915284618 0.0410043426152} O15 69 0.0 1
1 {} {0.432925906797 0.173322106387 0.101224332453} H13 70 0.0 1
8 {} {0.584092480369 0.178308070538 0.714742167233} O16 71 0.0 1
1 {} {0.683387934365 0.174792523826 0.654691332296} H14 72 0.0 1
7 {} {0.470984102843 0.6859537338 0.627950868662} N 73 0.0 1
1 {} {0.433512956944 0.747871632047 0.656248082051} H16 74 0.0 1
9 {} {0.805538010756 0.674588810341 0.719852204684} F4 75 0.0 1
9 {} {0.362528034924 0.679171393135 0.384937359394} F5 76 0.0 1
9 {} {0.557856504945 0.679897973605 0.87458864392} F3 77 0.0 1
9 {} {0.133491495342 0.668496565065 0.546224115493} F1 78 0.0 1
9 {} {0.416976207032 0.783229865141 0.674942910868} F2 79 0.0 1
9 {} {0.587654609819 0.742657865547 0.520376955263} 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