iterations/neb0_image07_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849074327938 0.307635738624 0.0627766744839} Si1 1 0.0 1
14 {} {0.849645825133 0.385216280326 0.444481005384} Si2 2 0.0 1
14 {} {0.0990065608037 0.307364726641 0.192663378685} Si3 3 0.0 1
14 {} {0.0989795659687 0.383476643931 0.317572583231} Si4 4 0.0 1
14 {} {0.857381988974 0.541679525301 0.437461926523} Si5 5 0.0 1
14 {} {0.104052480486 0.53784679401 0.307142624759} Si6 6 0.0 1
14 {} {0.848294195204 0.458837349592 0.0660770630226} Si7 7 0.0 1
14 {} {0.845437314473 0.229716276357 0.442114991551} Si8 8 0.0 1
14 {} {0.0996232642614 0.458648855715 0.192554614408} Si9 9 0.0 1
14 {} {0.0952491351523 0.228974130928 0.313846287081} Si10 10 0.0 1
8 {} {0.362371281401 0.596515798269 0.514534634134} O1 11 0.0 1
14 {} {0.338530909111 0.66081356386 0.519655317575} Si11 12 0.0 1
8 {} {0.112176966136 0.589590825978 0.210085810157} O2 13 0.0 1
1 {} {0.0124341535744 0.593716722515 0.149916591904} H1 14 0.0 1
8 {} {0.334477444107 0.17803353319 0.540649830511} O3 15 0.0 1
1 {} {0.933425878439 0.17514855286 0.601254114631} H2 16 0.0 1
8 {} {0.0841487639346 0.177226032339 0.215976802861} O4 17 0.0 1
1 {} {0.18314898741 0.173750133343 0.155823516001} H3 18 0.0 1
14 {} {0.849528076602 0.307965886469 0.564897085293} Si12 19 0.0 1
14 {} {0.849432325096 0.384287523815 0.939196952381} Si13 20 0.0 1
14 {} {0.0993028129692 0.308934130188 0.694254253377} Si14 21 0.0 1
14 {} {0.100038144088 0.387331517132 0.813021099432} Si15 22 0.0 1
14 {} {0.850776540573 0.537120227044 0.949646976828} Si16 23 0.0 1
14 {} {0.100800589497 0.5420632913 0.823789242175} Si17 24 0.0 1
14 {} {0.85090570768 0.464181407392 0.561011625793} Si18 25 0.0 1
14 {} {0.845455178614 0.228979315009 0.942578025709} Si19 26 0.0 1
14 {} {0.100144452394 0.466057297164 0.691830541329} Si20 27 0.0 1
14 {} {0.0955947378643 0.230040243342 0.814956592571} Si21 28 0.0 1
8 {} {0.364089293934 0.589075505998 0.0464978986572} O5 29 0.0 1
1 {} {0.263386995037 0.593765424344 0.105815373507} H4 30 0.0 1
8 {} {0.12720145611 0.603075335579 0.776267687637} O6 31 0.0 1
1 {} {0.0726144230773 0.623957075304 0.710514111294} H5 32 0.0 1
8 {} {0.334325450073 0.177396704832 0.0410412037304} O7 33 0.0 1
1 {} {0.933390754999 0.173889755004 0.10110599339} H6 34 0.0 1
8 {} {0.0844970571171 0.17936059087 0.714135689186} O8 35 0.0 1
1 {} {0.184005008527 0.175698487026 0.654304743286} H7 36 0.0 1
14 {} {0.349102610079 0.307628203163 0.0628513874212} Si22 37 0.0 1
14 {} {0.349587503149 0.385211520282 0.443693462772} Si23 38 0.0 1
14 {} {0.599142276568 0.307771080987 0.192653415299} Si24 39 0.0 1
14 {} {0.600169712919 0.383710236556 0.31812091856} Si25 40 0.0 1
14 {} {0.355047851168 0.541899460031 0.434227455619} Si26 41 0.0 1
14 {} {0.606494724751 0.539815340898 0.31031568921} Si27 42 0.0 1
14 {} {0.352405478259 0.458812718131 0.0678317556332} Si28 43 0.0 1
14 {} {0.345248955784 0.229484939294 0.441931839538} Si29 44 0.0 1
14 {} {0.601770827141 0.459911955549 0.196568758983} Si30 45 0.0 1
14 {} {0.59539971265 0.229351012145 0.313935079026} Si31 46 0.0 1
8 {} {0.862308418846 0.592430080125 0.534000177414} O9 47 0.0 1
1 {} {0.946363263028 0.621535531444 0.525250710604} H8 48 0.0 1
8 {} {0.61449940534 0.591068670439 0.212106559459} O10 49 0.0 1
1 {} {0.514207910199 0.594419042615 0.151768726071} H9 50 0.0 1
8 {} {0.834236523988 0.178342868587 0.541021048498} O11 51 0.0 1
1 {} {0.433549188263 0.174688135189 0.600897476903} H10 52 0.0 1
8 {} {0.584552338422 0.177654993478 0.215914688766} O12 53 0.0 1
1 {} {0.683499831704 0.174116692369 0.155729749875} H11 54 0.0 1
14 {} {0.348848700765 0.307826107881 0.564683024002} Si32 55 0.0 1
14 {} {0.350399844786 0.384458944579 0.939812741599} Si33 56 0.0 1
14 {} {0.599120986307 0.30836694596 0.693564809603} Si34 57 0.0 1
14 {} {0.599853225501 0.386418164287 0.812255100719} Si35 58 0.0 1
14 {} {0.350015130136 0.536803117454 0.951644461519} Si36 59 0.0 1
14 {} {0.599025832439 0.539919183798 0.823360321538} Si37 60 0.0 1
14 {} {0.350631298112 0.464542121447 0.56170724356} Si38 61 0.0 1
14 {} {0.345569462562 0.228966595481 0.942701934659} Si39 62 0.0 1
14 {} {0.601036141247 0.464625185609 0.691746251233} Si40 63 0.0 1
14 {} {0.595451038568 0.229686877366 0.814753769571} Si41 64 0.0 1
8 {} {0.861718020431 0.589761999962 0.0438122584397} O13 65 0.0 1
1 {} {0.762894416581 0.594116767527 0.104719330362} H12 66 0.0 1
8 {} {0.597109583345 0.595643550327 0.744927796983} O14 67 0.0 1
14 {} {0.598637834485 0.659972449997 0.744124082864} Si42 68 0.0 1
8 {} {0.834436024251 0.177412788122 0.0409092003964} O15 69 0.0 1
1 {} {0.433335416368 0.173979231868 0.101214786987} H13 70 0.0 1
8 {} {0.584345063337 0.178804711934 0.714499910819} O16 71 0.0 1
1 {} {0.683682910807 0.175408749613 0.65443038636} H14 72 0.0 1
7 {} {0.449911804934 0.686433479687 0.643954064091} N 73 0.0 1
1 {} {0.438237980683 0.751225369702 0.653603182174} H16 74 0.0 1
9 {} {0.793514805009 0.678897028302 0.719843737506} F4 75 0.0 1
9 {} {0.292271802344 0.677672356285 0.38140724023} F5 76 0.0 1
9 {} {0.548075044615 0.680238408389 0.878320861026} F3 77 0.0 1
9 {} {0.135251717826 0.667304734511 0.572949503459} F1 78 0.0 1
9 {} {0.434304495735 0.789386148662 0.661421988793} F2 79 0.0 1
9 {} {0.567829576611 0.691339595915 0.48961157015} F6 80 0.0 1
@end
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end