iterations/neb0_image06_iter11.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 {} {0.848918693625 0.307552423123 0.062854362218} Si1 1 0.0 1
14 {} {0.849469260305 0.385265010659 0.444397195646} Si2 2 0.0 1
14 {} {0.0988066765794 0.307347174489 0.192525040636} Si3 3 0.0 1
14 {} {0.0990651524555 0.383389427396 0.317754488919} Si4 4 0.0 1
14 {} {0.858232415193 0.541734856327 0.436718526727} Si5 5 0.0 1
14 {} {0.102911168344 0.537442382539 0.306336853992} Si6 6 0.0 1
14 {} {0.847545344297 0.458840467414 0.0662618367757} Si7 7 0.0 1
14 {} {0.845269146278 0.229656259657 0.442031609998} Si8 8 0.0 1
14 {} {0.0992507292419 0.4584641848 0.192197163807} Si9 9 0.0 1
14 {} {0.0951185215266 0.228912480369 0.313983955819} Si10 10 0.0 1
8 {} {0.34061047013 0.592070356533 0.525618330542} O1 11 0.0 1
14 {} {0.335497279789 0.656709876085 0.523130677557} Si11 12 0.0 1
8 {} {0.112700494677 0.589695103554 0.210179970387} O2 13 0.0 1
1 {} {0.0125332403956 0.593895157494 0.149991818616} H1 14 0.0 1
8 {} {0.334253529319 0.177942270741 0.540747906168} O3 15 0.0 1
1 {} {0.933294597009 0.175066753526 0.601337176523} H2 16 0.0 1
8 {} {0.0840213659522 0.177205503881 0.215975476069} O4 17 0.0 1
1 {} {0.183019994626 0.173675051703 0.155836331709} H3 18 0.0 1
14 {} {0.84932169136 0.307985305496 0.564909049561} Si12 19 0.0 1
14 {} {0.849289846887 0.384195245859 0.938945946485} Si13 20 0.0 1
14 {} {0.0990683672417 0.308878861658 0.694120702936} Si14 21 0.0 1
14 {} {0.100108822794 0.387298689993 0.812768623822} Si15 22 0.0 1
14 {} {0.851527598352 0.537136984061 0.949272302074} Si16 23 0.0 1
14 {} {0.100769915691 0.538831858866 0.825609913716} Si17 24 0.0 1
14 {} {0.85093112475 0.464195732526 0.561255917991} Si18 25 0.0 1
14 {} {0.845287074051 0.228889403024 0.942501279839} Si19 26 0.0 1
14 {} {0.100325119543 0.465578640966 0.691073537513} Si20 27 0.0 1
14 {} {0.0954008948811 0.22996245313 0.815056050609} Si21 28 0.0 1
8 {} {0.362841770417 0.589380570081 0.046640320125} O5 29 0.0 1
1 {} {0.262524234032 0.593784268725 0.106624616614} H4 30 0.0 1
8 {} {0.116182328959 0.601791961821 0.768477691239} O6 31 0.0 1
1 {} {0.0697432307253 0.627612335775 0.713433648833} H5 32 0.0 1
8 {} {0.334211482942 0.177367530899 0.0410815999436} O7 33 0.0 1
1 {} {0.93324374514 0.173833416595 0.101171747309} H6 34 0.0 1
8 {} {0.0844144314848 0.179279473898 0.714239111947} O8 35 0.0 1
1 {} {0.183858897321 0.175597029651 0.654363401373} H7 36 0.0 1
14 {} {0.348917627984 0.307562402304 0.0629714508678} Si22 37 0.0 1
14 {} {0.349681896529 0.384715026972 0.443650757784} Si23 38 0.0 1
14 {} {0.598981306327 0.307700674423 0.19245020249} Si24 39 0.0 1
14 {} {0.599934034209 0.383814396103 0.317820858424} Si25 40 0.0 1
14 {} {0.351556491876 0.538667848318 0.432845758572} Si26 41 0.0 1
14 {} {0.606333957225 0.540521976607 0.311661285154} Si27 42 0.0 1
14 {} {0.352466224115 0.458628864791 0.0679264923538} Si28 43 0.0 1
14 {} {0.345079446196 0.229353795038 0.441895319898} Si29 44 0.0 1
14 {} {0.601121851796 0.460408462935 0.197740290144} Si30 45 0.0 1
14 {} {0.595214049014 0.229210371036 0.314069784079} Si31 46 0.0 1
8 {} {0.861376354399 0.593240305093 0.532828130573} O9 47 0.0 1
1 {} {0.949119640189 0.621389461211 0.529368967578} H8 48 0.0 1
8 {} {0.616193136832 0.59059711385 0.209316862418} O10 49 0.0 1
1 {} {0.514079886971 0.594638503032 0.150379665919} H9 50 0.0 1
8 {} {0.834079959784 0.178343926091 0.541146171333} O11 51 0.0 1
1 {} {0.43329566563 0.174610945876 0.601025485961} H10 52 0.0 1
8 {} {0.584395779419 0.177558845553 0.215881042508} O12 53 0.0 1
1 {} {0.683360718237 0.17399012426 0.155711184724} H11 54 0.0 1
14 {} {0.348595315158 0.307637592214 0.564822475202} Si32 55 0.0 1
14 {} {0.350454400112 0.384277528956 0.939434050692} Si33 56 0.0 1
14 {} {0.598898134749 0.308283840031 0.693272607961} Si34 57 0.0 1
14 {} {0.599793065052 0.386319812528 0.812214638994} Si35 58 0.0 1
14 {} {0.351508741797 0.536815358524 0.95133169432} Si36 59 0.0 1
14 {} {0.599561675775 0.540260745931 0.822338296757} Si37 60 0.0 1
14 {} {0.350698747809 0.463092848561 0.56198179059} Si38 61 0.0 1
14 {} {0.345351330756 0.228902193816 0.942650447346} Si39 62 0.0 1
14 {} {0.600846975101 0.464594236419 0.690998600931} Si40 63 0.0 1
14 {} {0.595257383631 0.229643039283 0.814925653624} Si41 64 0.0 1
8 {} {0.862207636542 0.589954520147 0.0440192148997} O13 65 0.0 1
1 {} {0.762965505812 0.593838663899 0.105142017582} H12 66 0.0 1
8 {} {0.592874364599 0.596436915809 0.741935708907} O14 67 0.0 1
14 {} {0.602958160273 0.659973088136 0.744351819981} Si42 68 0.0 1
8 {} {0.834298156043 0.177367473869 0.040965593199} O15 69 0.0 1
1 {} {0.433249066853 0.173878397604 0.101204379936} H13 70 0.0 1
8 {} {0.584182148558 0.178809838066 0.714538355763} O16 71 0.0 1
1 {} {0.683518975336 0.175363949184 0.654476477979} H14 72 0.0 1
7 {} {0.460378276132 0.686984473365 0.635831205778} N 73 0.0 1
1 {} {0.443011521809 0.749293152313 0.648429601781} H16 74 0.0 1
9 {} {0.797464130099 0.677952895653 0.720788310287} F4 75 0.0 1
9 {} {0.31757784256 0.680592673711 0.385349222303} F5 76 0.0 1
9 {} {0.546820627524 0.680729429968 0.876534453906} F3 77 0.0 1
9 {} {0.139863619168 0.665894524203 0.570028696177} F1 78 0.0 1
9 {} {0.434178898594 0.784951693583 0.661674946583} F2 79 0.0 1
9 {} {0.564771298432 0.711167878876 0.496897176068} 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