iterations/neb0_image04_iter61.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 {} {0.848435150292 0.307156039514 0.0629965806902} Si1 1 0.0 1
14 {} {0.848607882226 0.385304516853 0.444957296952} Si2 2 0.0 1
14 {} {0.0984326370048 0.307039972975 0.193211657437} Si3 3 0.0 1
14 {} {0.0984941621063 0.383357223431 0.318057938774} Si4 4 0.0 1
14 {} {0.856398130732 0.541085074177 0.436844982292} Si5 5 0.0 1
14 {} {0.102517904122 0.537313895618 0.306702953968} Si6 6 0.0 1
14 {} {0.850097945844 0.458956337184 0.0643460224638} Si7 7 0.0 1
14 {} {0.845224587426 0.229288929535 0.442201347385} Si8 8 0.0 1
14 {} {0.0991508269229 0.458435577633 0.19259349477} Si9 9 0.0 1
14 {} {0.0951011768811 0.228537766612 0.313982782271} Si10 10 0.0 1
8 {} {0.352172836291 0.593408374463 0.520046495674} O1 11 0.0 1
14 {} {0.338398978029 0.658122460043 0.521539528603} Si11 12 0.0 1
8 {} {0.111017009748 0.589736916721 0.211884227052} O2 13 0.0 1
1 {} {0.0112130572957 0.593428193355 0.151472984133} H1 14 0.0 1
8 {} {0.334130863787 0.178015733282 0.541171159342} O3 15 0.0 1
1 {} {0.933221204015 0.174663619278 0.601522522975} H2 16 0.0 1
8 {} {0.0838062619168 0.176881980815 0.215982824203} O4 17 0.0 1
1 {} {0.182794833353 0.173243833217 0.155875651749} H3 18 0.0 1
14 {} {0.848898023428 0.307683416545 0.564536236387} Si12 19 0.0 1
14 {} {0.84935445434 0.383923333864 0.938985267692} Si13 20 0.0 1
14 {} {0.0990608574085 0.308287118479 0.693864696291} Si14 21 0.0 1
14 {} {0.0993620839707 0.386458663055 0.812045531058} Si15 22 0.0 1
14 {} {0.851201628558 0.537834085233 0.949312457865} Si16 23 0.0 1
14 {} {0.101493653963 0.541693232743 0.824697261646} Si17 24 0.0 1
14 {} {0.849999250592 0.464049966666 0.562891063145} Si18 25 0.0 1
14 {} {0.845142649289 0.228440093504 0.942602851757} Si19 26 0.0 1
14 {} {0.0990719416884 0.465075383868 0.693153902326} Si20 27 0.0 1
14 {} {0.0952732726602 0.22942614481 0.814680977398} Si21 28 0.0 1
8 {} {0.362826654356 0.588870691289 0.0475739799463} O5 29 0.0 1
1 {} {0.262081043033 0.593932251558 0.106517389556} H4 30 0.0 1
8 {} {0.12414014152 0.598531152284 0.752170838746} O6 31 0.0 1
1 {} {0.0262272339568 0.622561766641 0.737071698375} H5 32 0.0 1
8 {} {0.333953722584 0.176875579463 0.041085844758} O7 33 0.0 1
1 {} {0.932977154135 0.173333254068 0.101142870912} H6 34 0.0 1
8 {} {0.0841680260386 0.178536728486 0.714574180044} O8 35 0.0 1
1 {} {0.183510718344 0.174900107802 0.654616483827} H7 36 0.0 1
14 {} {0.348259134971 0.306981359358 0.0629666379512} Si22 37 0.0 1
14 {} {0.348748569662 0.385420130096 0.444685726272} Si23 38 0.0 1
14 {} {0.598235755544 0.307121842959 0.193239343463} Si24 39 0.0 1
14 {} {0.598871650998 0.383556250169 0.31786989871} Si25 40 0.0 1
14 {} {0.353462755963 0.539976769196 0.434058521482} Si26 41 0.0 1
14 {} {0.607159277686 0.538123013498 0.308261508007} Si27 42 0.0 1
14 {} {0.350622659924 0.458023640501 0.0669160642679} Si28 43 0.0 1
14 {} {0.34515260081 0.229265285011 0.442061905402} Si29 44 0.0 1
14 {} {0.60195824294 0.458895426675 0.193259151213} Si30 45 0.0 1
14 {} {0.595163416394 0.228575862449 0.314025202673} Si31 46 0.0 1
8 {} {0.854723173689 0.593542909161 0.527328533093} O9 47 0.0 1
1 {} {0.937737143586 0.622685125233 0.51760221756} H8 48 0.0 1
8 {} {0.614370866471 0.589990082987 0.211832434788} O10 49 0.0 1
1 {} {0.512958640352 0.594084230784 0.152625295032} H9 50 0.0 1
8 {} {0.833986546673 0.178074899078 0.541408220713} O11 51 0.0 1
1 {} {0.433324779849 0.174437788824 0.60124030212} H10 52 0.0 1
8 {} {0.584104830663 0.176940764496 0.215950119213} O12 53 0.0 1
1 {} {0.683052222116 0.173384330931 0.15576584108} H11 54 0.0 1
14 {} {0.348647852473 0.307804599872 0.564006976834} Si32 55 0.0 1
14 {} {0.349038863526 0.383594636551 0.939255923101} Si33 56 0.0 1
14 {} {0.598510200317 0.307937570919 0.693500293462} Si34 57 0.0 1
14 {} {0.599058811265 0.385872335825 0.812176632718} Si35 58 0.0 1
14 {} {0.350565220138 0.536670881997 0.952417407927} Si36 59 0.0 1
14 {} {0.598600638531 0.54009159347 0.823946667793} Si37 60 0.0 1
14 {} {0.348841026564 0.463573534989 0.56357130287} Si38 61 0.0 1
14 {} {0.345070385067 0.228394759221 0.94272296334} Si39 62 0.0 1
14 {} {0.599357412011 0.464149048748 0.692411411113} Si40 63 0.0 1
14 {} {0.595036150227 0.229264758607 0.814684465167} Si41 64 0.0 1
8 {} {0.861765774091 0.590047800459 0.0447077401575} O13 65 0.0 1
1 {} {0.761581056675 0.594216302452 0.104826067819} H12 66 0.0 1
8 {} {0.594029031675 0.595148239704 0.743210156311} O14 67 0.0 1
14 {} {0.603641554061 0.659953732192 0.737732479029} Si42 68 0.0 1
8 {} {0.833981856582 0.176917863136 0.0409941612403} O15 69 0.0 1
1 {} {0.432946822 0.173323322231 0.101227340648} H13 70 0.0 1
8 {} {0.584104128259 0.178309195212 0.714744968111} O16 71 0.0 1
1 {} {0.683411376286 0.17479693839 0.654694046674} H14 72 0.0 1
7 {} {0.471583705277 0.685906195749 0.627475898484} N 73 0.0 1
1 {} {0.433746859236 0.746915073814 0.655606630501} H16 74 0.0 1
9 {} {0.805768264592 0.674602376405 0.719716860698} F4 75 0.0 1
9 {} {0.363447082072 0.678893295344 0.384987782798} F5 76 0.0 1
9 {} {0.557560533785 0.679860707793 0.874221630272} F3 77 0.0 1
9 {} {0.132588508732 0.668570977653 0.546674181446} F1 78 0.0 1
9 {} {0.416646441 0.784238744477 0.675249995678} F2 79 0.0 1
9 {} {0.586662836441 0.741910698379 0.521476532532} 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
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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
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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