iterations/neb0_image03_iter43.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 {} {0.848387963931 0.307087474175 0.0629750923553} Si1 1 0.0 1
14 {} {0.848998504643 0.38515104683 0.444975359996} Si2 2 0.0 1
14 {} {0.0983829087848 0.307013654208 0.192986200306} Si3 3 0.0 1
14 {} {0.0987339604366 0.383221841997 0.317742718218} Si4 4 0.0 1
14 {} {0.855687066669 0.541222429416 0.436898514923} Si5 5 0.0 1
14 {} {0.103754213288 0.53770367878 0.307710066451} Si6 6 0.0 1
14 {} {0.850460730131 0.459018295921 0.0642335364044} Si7 7 0.0 1
14 {} {0.845131149153 0.229369557539 0.442208729648} Si8 8 0.0 1
14 {} {0.100005982363 0.458663704508 0.193553198172} Si9 9 0.0 1
14 {} {0.0949898113588 0.228594815989 0.313861775767} Si10 10 0.0 1
8 {} {0.355044166653 0.592656576356 0.52305777987} O1 11 0.0 1
14 {} {0.33216327565 0.657247158604 0.53029814837} Si11 12 0.0 1
8 {} {0.111278766454 0.589742601692 0.211880621214} O2 13 0.0 1
1 {} {0.011731800495 0.593238988533 0.151291827337} H1 14 0.0 1
8 {} {0.334127200061 0.177853934893 0.541090178648} O3 15 0.0 1
1 {} {0.933183649303 0.174798436164 0.601505139953} H2 16 0.0 1
8 {} {0.08379048123 0.176853295295 0.216001490872} O4 17 0.0 1
1 {} {0.182788043427 0.173380384693 0.155843028619} H3 18 0.0 1
14 {} {0.84883190719 0.307692023831 0.564519511946} Si12 19 0.0 1
14 {} {0.849096294579 0.383655206438 0.939266998045} Si13 20 0.0 1
14 {} {0.0989628778983 0.308236972013 0.693849683806} Si14 21 0.0 1
14 {} {0.0996342180785 0.386631845741 0.812164429136} Si15 22 0.0 1
14 {} {0.850141075483 0.537816685952 0.948396774263} Si16 23 0.0 1
14 {} {0.102363132723 0.54279845461 0.822710667139} Si17 24 0.0 1
14 {} {0.850216052464 0.464095060367 0.562910785802} Si18 25 0.0 1
14 {} {0.845075907993 0.228543641975 0.94276358354} Si19 26 0.0 1
14 {} {0.0991655940347 0.465650007262 0.693661836152} Si20 27 0.0 1
14 {} {0.0952120920147 0.229374243068 0.814861094827} Si21 28 0.0 1
8 {} {0.362814360186 0.588625197487 0.0467260101156} O5 29 0.0 1
1 {} {0.262807074155 0.593668246925 0.105957021286} H4 30 0.0 1
8 {} {0.132346030299 0.598164033788 0.754442693225} O6 31 0.0 1
1 {} {0.0280071876107 0.622028619163 0.735379987654} H5 32 0.0 1
8 {} {0.333927557208 0.17690058231 0.0410430917802} O7 33 0.0 1
1 {} {0.932995799227 0.173480143354 0.101164071991} H6 34 0.0 1
8 {} {0.0841351398206 0.178513950047 0.714493846258} O8 35 0.0 1
1 {} {0.183559585314 0.175035491335 0.654494459215} H7 36 0.0 1
14 {} {0.348422263051 0.307085895683 0.0629991618325} Si22 37 0.0 1
14 {} {0.348672994996 0.385594124861 0.445108852365} Si23 38 0.0 1
14 {} {0.598377535583 0.307022130656 0.192906067979} Si24 39 0.0 1
14 {} {0.598923914912 0.383225970604 0.317783734074} Si25 40 0.0 1
14 {} {0.354622536344 0.539459509542 0.432962241783} Si26 41 0.0 1
14 {} {0.606251018918 0.538395588491 0.308341381935} Si27 42 0.0 1
14 {} {0.350147887579 0.458465048077 0.0660407926239} Si28 43 0.0 1
14 {} {0.345118931551 0.229195126184 0.442059622027} Si29 44 0.0 1
14 {} {0.600963707293 0.459043796225 0.194162731464} Si30 45 0.0 1
14 {} {0.595146352536 0.228711181709 0.313920841625} Si31 46 0.0 1
8 {} {0.853699169434 0.593475059603 0.526611946386} O9 47 0.0 1
1 {} {0.941066251617 0.621994806881 0.519484558075} H8 48 0.0 1
8 {} {0.614089472758 0.590153905336 0.211888216905} O10 49 0.0 1
1 {} {0.513246261321 0.593843526715 0.15257591336} H9 50 0.0 1
8 {} {0.833929206561 0.178095291503 0.541351866665} O11 51 0.0 1
1 {} {0.433312064359 0.174483075103 0.601269507135} H10 52 0.0 1
8 {} {0.584105847728 0.177021038912 0.215956713348} O12 53 0.0 1
1 {} {0.683045398604 0.173559946586 0.155756594186} H11 54 0.0 1
14 {} {0.348717013887 0.30777969697 0.564115692205} Si32 55 0.0 1
14 {} {0.349475279182 0.383701865179 0.939687421658} Si33 56 0.0 1
14 {} {0.598626801345 0.30797886083 0.693685329867} Si34 57 0.0 1
14 {} {0.598968476809 0.385941942738 0.812022113501} Si35 58 0.0 1
14 {} {0.348349291893 0.536656588084 0.951637428142} Si36 59 0.0 1
14 {} {0.596491335166 0.539224767518 0.824903328852} Si37 60 0.0 1
14 {} {0.348856271215 0.464396072342 0.562933715566} Si38 61 0.0 1
14 {} {0.345203533064 0.228497120434 0.94280302236} Si39 62 0.0 1
14 {} {0.599399459289 0.464274877964 0.692218490371} Si40 63 0.0 1
14 {} {0.595172478372 0.229297497926 0.814714750027} Si41 64 0.0 1
8 {} {0.861340896182 0.589644994905 0.0448413680356} O13 65 0.0 1
1 {} {0.761812065648 0.594228326775 0.105016402885} H12 66 0.0 1
8 {} {0.59544872324 0.594175510389 0.74374456238} O14 67 0.0 1
14 {} {0.595613393904 0.658736096745 0.743197264422} Si42 68 0.0 1
8 {} {0.834038310751 0.176940048135 0.0409509275556} O15 69 0.0 1
1 {} {0.432906975737 0.173484108063 0.101229584856} H13 70 0.0 1
8 {} {0.584034485134 0.17831379434 0.714747501609} O16 71 0.0 1
1 {} {0.683345624459 0.174934939442 0.654647192527} H14 72 0.0 1
7 {} {0.452075369967 0.683607157916 0.643422221624} N 73 0.0 1
1 {} {0.437657639091 0.726309749671 0.652128034892} H16 74 0.0 1
9 {} {0.794809322431 0.675132566032 0.72017077134} F4 75 0.0 1
9 {} {0.361551795468 0.680095062547 0.394410911138} F5 76 0.0 1
9 {} {0.56176440226 0.679876129442 0.879764978693} F3 77 0.0 1
9 {} {0.124127754955 0.668206409994 0.547112576068} F1 78 0.0 1
9 {} {0.454448474883 0.782822731036 0.64064481088} F2 79 0.0 1
9 {} {0.580735045599 0.767624087601 0.511400284716} 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
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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