./iterations/neb0_image03_iter10.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848277379336 0.307037699671 0.0630295728233} Si1 1 0.0 1
14 {} {0.848682786266 0.385126322779 0.444603530882} Si2 2 0.0 1
14 {} {0.0981454310098 0.306969449598 0.193056693204} Si3 3 0.0 1
14 {} {0.0985000406147 0.38311224091 0.317910219429} Si4 4 0.0 1
14 {} {0.855756958057 0.541137451677 0.435756176149} Si5 5 0.0 1
14 {} {0.103259980463 0.537252364244 0.307341568838} Si6 6 0.0 1
14 {} {0.848483186169 0.458280641974 0.0655154316949} Si7 7 0.0 1
14 {} {0.844647636942 0.22918066949 0.442140773125} Si8 8 0.0 1
14 {} {0.0990813384789 0.458269051785 0.19283476532} Si9 9 0.0 1
14 {} {0.0945930262757 0.228505322555 0.314000556157} Si10 10 0.0 1
8 {} {0.351932454637 0.592249786913 0.521604827496} O1 11 0.0 1
14 {} {0.344320136145 0.657596832226 0.525987100749} Si11 12 0.0 1
8 {} {0.11204455748 0.589508569809 0.21161021588} O2 13 0.0 1
1 {} {0.0121499420172 0.593486590249 0.151484224905} H1 14 0.0 1
8 {} {0.333712742945 0.177775859653 0.541222864813} O3 15 0.0 1
1 {} {0.932875416604 0.174744007297 0.601728983646} H2 16 0.0 1
8 {} {0.0835407774159 0.176866140062 0.216035068356} O4 17 0.0 1
1 {} {0.182511680309 0.173319681309 0.155872212002} H3 18 0.0 1
14 {} {0.848382189172 0.307608676458 0.564375582743} Si12 19 0.0 1
14 {} {0.849151134779 0.383537531653 0.93899219465} Si13 20 0.0 1
14 {} {0.0983161782707 0.308035309682 0.693720511717} Si14 21 0.0 1
14 {} {0.0994049402855 0.386158595965 0.812286750127} Si15 22 0.0 1
14 {} {0.850469549239 0.536823408 0.949891841582} Si16 23 0.0 1
14 {} {0.0985791418319 0.539131795184 0.824713596035} Si17 24 0.0 1
14 {} {0.850189561426 0.464022322166 0.561999434058} Si18 25 0.0 1
14 {} {0.84464120918 0.22843101264 0.942798316933} Si19 26 0.0 1
14 {} {0.0994198939954 0.464646870452 0.692347376083} Si20 27 0.0 1
14 {} {0.0946874900538 0.22932981636 0.814917493624} Si21 28 0.0 1
8 {} {0.361401671438 0.588846121104 0.046202502096} O5 29 0.0 1
1 {} {0.261766317818 0.593469955049 0.106434630875} H4 30 0.0 1
8 {} {0.117822450901 0.59783345541 0.752627901706} O6 31 0.0 1
1 {} {0.0359019047838 0.625820712089 0.727900091506} H5 32 0.0 1
8 {} {0.333608543653 0.17687033368 0.0410876191804} O7 33 0.0 1
1 {} {0.932655770914 0.173427784832 0.1013374227} H6 34 0.0 1
8 {} {0.0838135644675 0.178501944563 0.714677350558} O8 35 0.0 1
1 {} {0.183166752753 0.174978985038 0.654669206589} H7 36 0.0 1
14 {} {0.348124729242 0.307019193421 0.0630997554936} Si22 37 0.0 1
14 {} {0.348991324048 0.384727882363 0.444117354761} Si23 38 0.0 1
14 {} {0.59825573019 0.30703711562 0.192904924019} Si24 39 0.0 1
14 {} {0.59909241003 0.38320870905 0.317696433168} Si25 40 0.0 1
14 {} {0.353572829929 0.538924993135 0.433418220226} Si26 41 0.0 1
14 {} {0.605683314063 0.538512600863 0.309027752698} Si27 42 0.0 1
14 {} {0.350288883839 0.458155258205 0.0664669052802} Si28 43 0.0 1
14 {} {0.344661949335 0.228993559889 0.442071128626} Si29 44 0.0 1
14 {} {0.600243553031 0.459019852799 0.194907976758} Si30 45 0.0 1
14 {} {0.594662115409 0.228546707412 0.313875902448} Si31 46 0.0 1
8 {} {0.850834929753 0.594622839371 0.52391965958} O9 47 0.0 1
1 {} {0.9441007582 0.621249914872 0.523627537516} H8 48 0.0 1
8 {} {0.614978977419 0.589431615522 0.209586495909} O10 49 0.0 1
1 {} {0.5132311114 0.593670814393 0.150850469007} H9 50 0.0 1
8 {} {0.83364976375 0.178055124735 0.541528518614} O11 51 0.0 1
1 {} {0.432798697245 0.174446929079 0.601494185576} H10 52 0.0 1
8 {} {0.583818033852 0.176909645343 0.215888271274} O12 53 0.0 1
1 {} {0.682710743255 0.173392606049 0.155628996346} H11 54 0.0 1
14 {} {0.348149928687 0.307367106776 0.564349670329} Si32 55 0.0 1
14 {} {0.349330619439 0.383552901271 0.939293118926} Si33 56 0.0 1
14 {} {0.598262099698 0.307776452995 0.693433761809} Si34 57 0.0 1
14 {} {0.599238756201 0.385671827054 0.81232311744} Si35 58 0.0 1
14 {} {0.349347090058 0.536640252412 0.951222687897} Si36 59 0.0 1
14 {} {0.598144880643 0.539807421985 0.822542003609} Si37 60 0.0 1
14 {} {0.34981445851 0.463158427842 0.562686859423} Si38 61 0.0 1
14 {} {0.344589194865 0.228419921838 0.942883851396} Si39 62 0.0 1
14 {} {0.600119845777 0.46399298218 0.69214410359} Si40 63 0.0 1
14 {} {0.594587845252 0.229191418543 0.814916145602} Si41 64 0.0 1
8 {} {0.862045766863 0.589376598258 0.0441246990171} O13 65 0.0 1
1 {} {0.76246398829 0.593444458826 0.10493050529} H12 66 0.0 1
8 {} {0.592886025679 0.59476685676 0.742820637686} O14 67 0.0 1
14 {} {0.599693789489 0.659966761107 0.740150235275} Si42 68 0.0 1
8 {} {0.833791055575 0.176893949444 0.0410362477924} O15 69 0.0 1
1 {} {0.432615093628 0.173360885966 0.101236111246} H13 70 0.0 1
8 {} {0.583665569019 0.178318289656 0.714834716853} O16 71 0.0 1
1 {} {0.682966922849 0.174927499789 0.654725607772} H14 72 0.0 1
7 {} {0.464493457752 0.686373479875 0.636316942544} N 73 0.0 1
1 {} {0.454313769088 0.730366521661 0.641130831451} H16 74 0.0 1
9 {} {0.803575924316 0.674324677892 0.721480127913} F4 75 0.0 1
9 {} {0.36236051045 0.68080161332 0.385959975948} F5 76 0.0 1
9 {} {0.556058588645 0.680692098269 0.875993545353} F3 77 0.0 1
9 {} {0.140880290076 0.668199538362 0.55133676833} F1 78 0.0 1
9 {} {0.428698218945 0.791636317641 0.66414475598} F2 79 0.0 1
9 {} {0.568355396745 0.761587377546 0.535409208392} 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
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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end