./iterations/neb0_image03_iter62.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 {} {0.848481712569 0.307212071757 0.0630471758307} Si1 1 0.0 1
14 {} {0.848910805704 0.385275938202 0.444896625988} Si2 2 0.0 1
14 {} {0.0984586944421 0.307095796423 0.193153438165} Si3 3 0.0 1
14 {} {0.0986556258533 0.383361582096 0.31811372157} Si4 4 0.0 1
14 {} {0.856126002746 0.540951875181 0.436829718241} Si5 5 0.0 1
14 {} {0.103304917734 0.537501621565 0.307424566021} Si6 6 0.0 1
14 {} {0.850706974345 0.458976909477 0.0645293936278} Si7 7 0.0 1
14 {} {0.845225878332 0.229348651329 0.442138095684} Si8 8 0.0 1
14 {} {0.0994839249276 0.458486592232 0.193087330749} Si9 9 0.0 1
14 {} {0.0951150165716 0.228596104393 0.314037573526} Si10 10 0.0 1
8 {} {0.353436030998 0.592986779705 0.522984570244} O1 11 0.0 1
14 {} {0.332226173182 0.657305069239 0.528490290696} Si11 12 0.0 1
8 {} {0.110940058198 0.589770616981 0.211909101464} O2 13 0.0 1
1 {} {0.0112317456282 0.593338609902 0.151339241944} H1 14 0.0 1
8 {} {0.33425596836 0.178006222504 0.54109206952} O3 15 0.0 1
1 {} {0.93325248572 0.174777013294 0.60150511468} H2 16 0.0 1
8 {} {0.0839416227067 0.176895366377 0.216061856709} O4 17 0.0 1
1 {} {0.182827186111 0.173352300322 0.155849030924} H3 18 0.0 1
14 {} {0.848948055403 0.307721211438 0.564643882683} Si12 19 0.0 1
14 {} {0.849467270762 0.383934372532 0.939044169237} Si13 20 0.0 1
14 {} {0.099101419727 0.308374606313 0.693868662116} Si14 21 0.0 1
14 {} {0.0994169496244 0.386625252511 0.812212783748} Si15 22 0.0 1
14 {} {0.850954059064 0.537845338184 0.949060720736} Si16 23 0.0 1
14 {} {0.102216491453 0.541650320749 0.82472326752} Si17 24 0.0 1
14 {} {0.850081079497 0.463961635545 0.562960754982} Si18 25 0.0 1
14 {} {0.845166874159 0.228508157183 0.942560779324} Si19 26 0.0 1
14 {} {0.0991231604667 0.465329565349 0.693363500343} Si20 27 0.0 1
14 {} {0.0953003258078 0.229468884698 0.814785352142} Si21 28 0.0 1
8 {} {0.362947016887 0.588782755764 0.0474661175942} O5 29 0.0 1
1 {} {0.262325275666 0.593870814276 0.106422391002} H4 30 0.0 1
8 {} {0.125715760299 0.598886599674 0.75368177518} O6 31 0.0 1
1 {} {0.027407191657 0.622008901074 0.736288877035} H5 32 0.0 1
8 {} {0.33409246321 0.176906662182 0.0410214139462} O7 33 0.0 1
1 {} {0.933016102384 0.173444364238 0.101169226754} H6 34 0.0 1
8 {} {0.0843018949338 0.178573243175 0.714576850344} O8 35 0.0 1
1 {} {0.18357494137 0.175026988336 0.654524343709} H7 36 0.0 1
14 {} {0.348301165333 0.307056704057 0.0630256921665} Si22 37 0.0 1
14 {} {0.348752122657 0.385462300155 0.444632667162} Si23 38 0.0 1
14 {} {0.598291938106 0.307178813339 0.193163936307} Si24 39 0.0 1
14 {} {0.599013670047 0.383630268979 0.317910101953} Si25 40 0.0 1
14 {} {0.353883889382 0.539920244138 0.434189730883} Si26 41 0.0 1
14 {} {0.606595465699 0.538308543596 0.308642098095} Si27 42 0.0 1
14 {} {0.350496190387 0.458012850956 0.0671995125119} Si28 43 0.0 1
14 {} {0.345156399432 0.229308450339 0.442017365706} Si29 44 0.0 1
14 {} {0.601961919727 0.459014603849 0.193290823134} Si30 45 0.0 1
14 {} {0.595152199054 0.228651036915 0.314089573169} Si31 46 0.0 1
8 {} {0.854044043002 0.59347758655 0.527374672336} O9 47 0.0 1
1 {} {0.938401607882 0.622252458437 0.518265050746} H8 48 0.0 1
8 {} {0.614362331167 0.590182610775 0.212048618758} O10 49 0.0 1
1 {} {0.513084836049 0.594022547061 0.152789679563} H9 50 0.0 1
8 {} {0.83407189039 0.178089166747 0.541321591146} O11 51 0.0 1
1 {} {0.433381614143 0.174522628299 0.601246139911} H10 52 0.0 1
8 {} {0.584233737549 0.17699012537 0.215990453189} O12 53 0.0 1
1 {} {0.683109044504 0.173517565017 0.155725398346} H11 54 0.0 1
14 {} {0.348674879487 0.307827216249 0.564156763385} Si32 55 0.0 1
14 {} {0.349181003444 0.383695604185 0.939359520654} Si33 56 0.0 1
14 {} {0.598570607502 0.307917858763 0.693473896657} Si34 57 0.0 1
14 {} {0.599183408411 0.385799775995 0.812423004826} Si35 58 0.0 1
14 {} {0.350792494232 0.536503714601 0.952384417479} Si36 59 0.0 1
14 {} {0.598484211226 0.539304640547 0.824656539981} Si37 60 0.0 1
14 {} {0.348829728551 0.463810547581 0.563341092623} Si38 61 0.0 1
14 {} {0.345163818663 0.228456362786 0.942653837899} Si39 62 0.0 1
14 {} {0.599311007909 0.464072926278 0.692543383079} Si40 63 0.0 1
14 {} {0.595086216179 0.229278223103 0.814731977254} Si41 64 0.0 1
8 {} {0.861765052422 0.590010659604 0.0448665832341} O13 65 0.0 1
1 {} {0.761511321264 0.594250896242 0.104795997367} H12 66 0.0 1
8 {} {0.593860463147 0.594332911768 0.743575041113} O14 67 0.0 1
14 {} {0.596841000756 0.658981703112 0.74320972212} Si42 68 0.0 1
8 {} {0.834111350383 0.176945496395 0.0409335537787} O15 69 0.0 1
1 {} {0.432977008593 0.173444013172 0.101269114288} H13 70 0.0 1
8 {} {0.58421910605 0.178301684451 0.714777480083} O16 71 0.0 1
1 {} {0.683447780722 0.174909325649 0.654627047342} H14 72 0.0 1
7 {} {0.449202475895 0.683763384138 0.64421053186} N 73 0.0 1
1 {} {0.437808463801 0.725741978411 0.650917376225} H16 74 0.0 1
9 {} {0.797689526223 0.674875863296 0.718215619979} F4 75 0.0 1
9 {} {0.365318396394 0.67995812319 0.39308293365} F5 76 0.0 1
9 {} {0.560297778067 0.679344604066 0.880435751997} F3 77 0.0 1
9 {} {0.124743743193 0.667719117535 0.546130115804} F1 78 0.0 1
9 {} {0.455032196862 0.785772552746 0.639058556286} F2 79 0.0 1
9 {} {0.581908310539 0.765657832456 0.51263462626} F6 80 0.0 1
@end
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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}}}
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@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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@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