iterations/neb0_image02_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848046318428 0.30685288656 0.0632121712139} Si1 1 0.0 1
14 {} {0.848385702608 0.385075588393 0.444698729037} Si2 2 0.0 1
14 {} {0.0978940284994 0.306832408377 0.193133618659} Si3 3 0.0 1
14 {} {0.0982545885058 0.383021787035 0.317955156457} Si4 4 0.0 1
14 {} {0.854824534941 0.540895873627 0.435223432743} Si5 5 0.0 1
14 {} {0.103280401133 0.537184807247 0.307893683164} Si6 6 0.0 1
14 {} {0.848806769738 0.458105835841 0.0653114968223} Si7 7 0.0 1
14 {} {0.8444009255 0.229024802277 0.442060519193} Si8 8 0.0 1
14 {} {0.0990804037907 0.458187153256 0.192990275667} Si9 9 0.0 1
14 {} {0.0944160123549 0.228360744701 0.31414406443} Si10 10 0.0 1
8 {} {0.358528615358 0.593112885258 0.520107783199} O1 11 0.0 1
14 {} {0.344991526832 0.658000059964 0.52347693171} Si11 12 0.0 1
8 {} {0.111776937928 0.589494465987 0.212279525423} O2 13 0.0 1
1 {} {0.0119546302461 0.593288132279 0.151998627256} H1 14 0.0 1
8 {} {0.333516433351 0.177694126542 0.5414132766} O3 15 0.0 1
1 {} {0.932741111964 0.174640196376 0.601877780599} H2 16 0.0 1
8 {} {0.0833450775933 0.176708392201 0.216032228972} O4 17 0.0 1
1 {} {0.182348551916 0.173206939947 0.155875945653} H3 18 0.0 1
14 {} {0.848072546187 0.307470442795 0.564300575249} Si12 19 0.0 1
14 {} {0.84913692966 0.383295111714 0.93902393981} Si13 20 0.0 1
14 {} {0.0980682833439 0.307722481273 0.693476030167} Si14 21 0.0 1
14 {} {0.0991748161058 0.385739291461 0.812059506229} Si15 22 0.0 1
14 {} {0.849598272223 0.536719704322 0.949428409859} Si16 23 0.0 1
14 {} {0.0979684693075 0.539627639407 0.82454665463} Si17 24 0.0 1
14 {} {0.849951392514 0.46393383045 0.562388266585} Si18 25 0.0 1
14 {} {0.844430330183 0.228277095811 0.942779934699} Si19 26 0.0 1
14 {} {0.0990340594897 0.464253766569 0.69265656697} Si20 27 0.0 1
14 {} {0.0944413168413 0.229116493283 0.814959134531} Si21 28 0.0 1
8 {} {0.361100316183 0.588700796605 0.0461084745686} O5 29 0.0 1
1 {} {0.261470723799 0.593311755226 0.106261857577} H4 30 0.0 1
8 {} {0.114721255302 0.597846500737 0.746440448561} O6 31 0.0 1
1 {} {0.0273578969178 0.623405433438 0.734117755336} H5 32 0.0 1
8 {} {0.33337167248 0.176653944843 0.0411038712961} O7 33 0.0 1
1 {} {0.932465156581 0.173293528844 0.101401187663} H6 34 0.0 1
8 {} {0.0835808807205 0.178185715344 0.714825167634} O8 35 0.0 1
1 {} {0.182930652268 0.174765475826 0.654774644664} H7 36 0.0 1
14 {} {0.347869731429 0.30682294377 0.063263521506} Si22 37 0.0 1
14 {} {0.34870216867 0.384743439826 0.444275133459} Si23 38 0.0 1
14 {} {0.597964471722 0.306801195186 0.192936883132} Si24 39 0.0 1
14 {} {0.59879265771 0.382997345072 0.317667833061} Si25 40 0.0 1
14 {} {0.354486008539 0.539002288745 0.433233307659} Si26 41 0.0 1
14 {} {0.605602932581 0.537652721329 0.30800680457} Si27 42 0.0 1
14 {} {0.349570451066 0.458007813896 0.0660204436375} Si28 43 0.0 1
14 {} {0.344513460331 0.228877589692 0.441997060414} Si29 44 0.0 1
14 {} {0.599889937863 0.45846805842 0.193774633855} Si30 45 0.0 1
14 {} {0.594474078028 0.228320515325 0.313948065109} Si31 46 0.0 1
8 {} {0.846720362488 0.595241176679 0.520697387718} O9 47 0.0 1
1 {} {0.942149175117 0.621054676343 0.521201962657} H8 48 0.0 1
8 {} {0.614295146116 0.589100017284 0.210039934513} O10 49 0.0 1
1 {} {0.512844922605 0.593257392828 0.15099040374} H9 50 0.0 1
8 {} {0.833478283201 0.177918030132 0.541683864871} O11 51 0.0 1
1 {} {0.432652636903 0.174402793759 0.601673576637} H10 52 0.0 1
8 {} {0.583586601993 0.176647632686 0.215878681357} O12 53 0.0 1
1 {} {0.682492176403 0.173191432012 0.155604054717} H11 54 0.0 1
14 {} {0.347983668351 0.307275178263 0.564319269261} Si32 55 0.0 1
14 {} {0.348896131964 0.383290107734 0.939269863856} Si33 56 0.0 1
14 {} {0.598055219128 0.307594082988 0.693366660636} Si34 57 0.0 1
14 {} {0.599031915638 0.385435013709 0.81240476457} Si35 58 0.0 1
14 {} {0.348493503766 0.536545707898 0.950489963441} Si36 59 0.0 1
14 {} {0.597537313386 0.53947335818 0.82366787063} Si37 60 0.0 1
14 {} {0.349540187295 0.463179884643 0.563175707964} Si38 61 0.0 1
14 {} {0.344306947516 0.228254475172 0.942855750494} Si39 62 0.0 1
14 {} {0.599880481256 0.463803284077 0.692415750943} Si40 63 0.0 1
14 {} {0.594368386221 0.22904638866 0.815023560575} Si41 64 0.0 1
8 {} {0.862194253301 0.589217901709 0.0442081367796} O13 65 0.0 1
1 {} {0.762260078901 0.593269601999 0.104762641994} H12 66 0.0 1
8 {} {0.591896489316 0.594799310786 0.742361778866} O14 67 0.0 1
14 {} {0.601666178945 0.659264129437 0.740599512664} Si42 68 0.0 1
8 {} {0.833590160273 0.176692975713 0.0410760424382} O15 69 0.0 1
1 {} {0.432399520987 0.173187171911 0.101261483421} H13 70 0.0 1
8 {} {0.583462875144 0.178107742321 0.714928378519} O16 71 0.0 1
1 {} {0.682791362845 0.174779341485 0.654811937944} H14 72 0.0 1
7 {} {0.467817402463 0.685650243917 0.634913059132} N 73 0.0 1
1 {} {0.456556150115 0.726260825906 0.640214879107} H16 74 0.0 1
9 {} {0.805505919954 0.673238393032 0.721334401234} F4 75 0.0 1
9 {} {0.377097304054 0.680184021134 0.387082494682} F5 76 0.0 1
9 {} {0.558917006706 0.68083624924 0.875475437744} F3 77 0.0 1
9 {} {0.139648276522 0.669352880356 0.545057695057} F1 78 0.0 1
9 {} {0.42682488216 0.792802170109 0.664976321276} F2 79 0.0 1
9 {} {0.571768304268 0.778380710462 0.5509667382} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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@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