iterations/neb0_image06_iter13.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 {} {0.848928499171 0.307550249666 0.0629159183139} Si1 1 0.0 1
14 {} {0.849483102817 0.385253942675 0.444428573365} Si2 2 0.0 1
14 {} {0.0988140908975 0.307338009177 0.192483142025} Si3 3 0.0 1
14 {} {0.0990160491789 0.383398306303 0.317718797748} Si4 4 0.0 1
14 {} {0.858341479243 0.541795717217 0.436770967271} Si5 5 0.0 1
14 {} {0.102808010328 0.537474294836 0.306295631097} Si6 6 0.0 1
14 {} {0.847461250335 0.458876227277 0.0663527770329} Si7 7 0.0 1
14 {} {0.845270019204 0.229658136694 0.441994823508} Si8 8 0.0 1
14 {} {0.0992893753069 0.458460377224 0.192096626137} Si9 9 0.0 1
14 {} {0.0951164806594 0.228908371191 0.314024479103} Si10 10 0.0 1
8 {} {0.344902334867 0.592308012733 0.523750948684} O1 11 0.0 1
14 {} {0.331970544138 0.657719954866 0.522262780411} Si11 12 0.0 1
8 {} {0.112605027154 0.589676996891 0.210414785601} O2 13 0.0 1
1 {} {0.0125436582124 0.593845354146 0.15001262757} H1 14 0.0 1
8 {} {0.334259269597 0.177946231538 0.540752879557} O3 15 0.0 1
1 {} {0.933302825418 0.175071272239 0.601335999493} H2 16 0.0 1
8 {} {0.0840096928118 0.177194192405 0.215966269812} O4 17 0.0 1
1 {} {0.183027882082 0.17367792514 0.155836997052} H3 18 0.0 1
14 {} {0.84932524294 0.307977762713 0.564951215088} Si12 19 0.0 1
14 {} {0.849277688692 0.384211847025 0.939000660277} Si13 20 0.0 1
14 {} {0.099072527526 0.308866742117 0.694075537788} Si14 21 0.0 1
14 {} {0.100097899946 0.387257571404 0.812725948137} Si15 22 0.0 1
14 {} {0.850902501205 0.537139372074 0.949076013561} Si16 23 0.0 1
14 {} {0.100333430218 0.539118121892 0.826194926695} Si17 24 0.0 1
14 {} {0.850915190921 0.464152651254 0.561382247212} Si18 25 0.0 1
14 {} {0.845304239139 0.228886857735 0.942466121143} Si19 26 0.0 1
14 {} {0.100197984262 0.465347427001 0.690778953599} Si20 27 0.0 1
14 {} {0.0954143051437 0.229963019481 0.815072286885} Si21 28 0.0 1
8 {} {0.363026503673 0.589294883403 0.046487492026} O5 29 0.0 1
1 {} {0.262527868227 0.593753892145 0.106485477236} H4 30 0.0 1
8 {} {0.118570084019 0.602476360708 0.768430630244} O6 31 0.0 1
1 {} {0.0684926948618 0.626927811596 0.713782966343} H5 32 0.0 1
8 {} {0.334192513826 0.177349323239 0.0410885886815} O7 33 0.0 1
1 {} {0.933249666107 0.173833022644 0.101164083966} H6 34 0.0 1
8 {} {0.084392893526 0.179262986953 0.714228803515} O8 35 0.0 1
1 {} {0.183863393977 0.175595218472 0.654367044651} H7 36 0.0 1
14 {} {0.34893232765 0.3075579997 0.063030475116} Si22 37 0.0 1
14 {} {0.349644458071 0.384724769536 0.44362261569} Si23 38 0.0 1
14 {} {0.59898430419 0.307705644165 0.192412858138} Si24 39 0.0 1
14 {} {0.599946017689 0.383823176903 0.31785500167} Si25 40 0.0 1
14 {} {0.351668953721 0.538891066185 0.432755123838} Si26 41 0.0 1
14 {} {0.606622038502 0.540286879458 0.311220020084} Si27 42 0.0 1
14 {} {0.352521360119 0.458676714648 0.0680004888837} Si28 43 0.0 1
14 {} {0.345098170791 0.229355586899 0.441832229619} Si29 44 0.0 1
14 {} {0.601082276539 0.460294497649 0.197573652087} Si30 45 0.0 1
14 {} {0.595228040814 0.229208472298 0.314116707663} Si31 46 0.0 1
8 {} {0.860646280742 0.593212552517 0.532741990249} O9 47 0.0 1
1 {} {0.948906563884 0.621321840952 0.528584175226} H8 48 0.0 1
8 {} {0.615668476138 0.59068628593 0.210054631409} O10 49 0.0 1
1 {} {0.514038948547 0.594558413297 0.150385920828} H9 50 0.0 1
8 {} {0.834077212209 0.178336761519 0.541145780201} O11 51 0.0 1
1 {} {0.433316694884 0.17461632449 0.601022464632} H10 52 0.0 1
8 {} {0.584388073139 0.177551758001 0.215877615401} O12 53 0.0 1
1 {} {0.683363458587 0.173991608419 0.155713536556} H11 54 0.0 1
14 {} {0.348604572842 0.307647386114 0.564884513383} Si32 55 0.0 1
14 {} {0.350428589584 0.384290234263 0.939498886265} Si33 56 0.0 1
14 {} {0.598916812386 0.308277333553 0.693229380608} Si34 57 0.0 1
14 {} {0.599761421047 0.386321227826 0.812223743716} Si35 58 0.0 1
14 {} {0.351457015594 0.53686311299 0.951025552244} Si36 59 0.0 1
14 {} {0.599471689341 0.540280579994 0.823009878522} Si37 60 0.0 1
14 {} {0.350741165938 0.463092100232 0.562280306828} Si38 61 0.0 1
14 {} {0.34535892153 0.228897106635 0.942618562405} Si39 62 0.0 1
14 {} {0.600884221402 0.464631523648 0.690932073304} Si40 63 0.0 1
14 {} {0.595267773934 0.22963691937 0.814960555628} Si41 64 0.0 1
8 {} {0.862505351297 0.58988405246 0.0438020988959} O13 65 0.0 1
1 {} {0.762941809325 0.593815727747 0.105026072027} H12 66 0.0 1
8 {} {0.592476091723 0.595871280085 0.742156594191} O14 67 0.0 1
14 {} {0.603897286788 0.659801760879 0.744432151605} Si42 68 0.0 1
8 {} {0.834283317892 0.177353809739 0.0409735369737} O15 69 0.0 1
1 {} {0.43324701338 0.173880307936 0.101204413828} H13 70 0.0 1
8 {} {0.584173987582 0.178791894616 0.714526824893} O16 71 0.0 1
1 {} {0.683530908694 0.175360982295 0.654477271582} H14 72 0.0 1
7 {} {0.461186682405 0.686578914905 0.635283143473} N 73 0.0 1
1 {} {0.441253119062 0.75032172422 0.649545756149} H16 74 0.0 1
9 {} {0.799268909711 0.678292687871 0.720270676855} F4 75 0.0 1
9 {} {0.317103361403 0.679447134946 0.384218087089} F5 76 0.0 1
9 {} {0.546149554502 0.680918933539 0.876897070021} F3 77 0.0 1
9 {} {0.134744941586 0.666371055939 0.571436834148} F1 78 0.0 1
9 {} {0.434465209609 0.784539714298 0.6616710518} F2 79 0.0 1
9 {} {0.569483074086 0.710898009996 0.4985469892} 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