iterations/neb0_image07_iter58.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 {} {0.849187509584 0.307513158586 0.0630507399651} Si1 1 0.0 1
14 {} {0.849708638595 0.385222008515 0.444812230052} Si2 2 0.0 1
14 {} {0.0992526399374 0.307367543479 0.193009161047} Si3 3 0.0 1
14 {} {0.0995865165601 0.383547846375 0.318110986367} Si4 4 0.0 1
14 {} {0.857607947856 0.540859505533 0.437703595394} Si5 5 0.0 1
14 {} {0.104356214642 0.538226914558 0.307794481226} Si6 6 0.0 1
14 {} {0.851709599518 0.458904876036 0.0652128236104} Si7 7 0.0 1
14 {} {0.845381494337 0.229662893498 0.442217633231} Si8 8 0.0 1
14 {} {0.100607654679 0.458992554136 0.194325500899} Si9 9 0.0 1
14 {} {0.09526490372 0.228913164293 0.313960018729} Si10 10 0.0 1
8 {} {0.368692792999 0.596174430054 0.515285396569} O1 11 0.0 1
14 {} {0.344462272573 0.661413381724 0.517143316896} Si11 12 0.0 1
8 {} {0.110999088842 0.5898191181 0.21059344494} O2 13 0.0 1
1 {} {0.0111596559292 0.593122206988 0.15020665038} H1 14 0.0 1
8 {} {0.334603221205 0.178338445257 0.540783601375} O3 15 0.0 1
1 {} {0.93343202642 0.175112926508 0.601305379452} H2 16 0.0 1
8 {} {0.0842657706782 0.177166499388 0.2160668803} O4 17 0.0 1
1 {} {0.183129376731 0.173716391595 0.155791294159} H3 18 0.0 1
14 {} {0.849416212946 0.307907102049 0.564869376001} Si12 19 0.0 1
14 {} {0.850255423185 0.384096062634 0.939002771851} Si13 20 0.0 1
14 {} {0.0996032720521 0.309024282456 0.694136070603} Si14 21 0.0 1
14 {} {0.100245097362 0.387609170802 0.811827560733} Si15 22 0.0 1
14 {} {0.850228172752 0.537721825818 0.948898287281} Si16 23 0.0 1
14 {} {0.103474174959 0.542502998689 0.827087383691} Si17 24 0.0 1
14 {} {0.851063412877 0.46391596549 0.56281318836} Si18 25 0.0 1
14 {} {0.84540680821 0.228900119914 0.942634298659} Si19 26 0.0 1
14 {} {0.100182585625 0.466906780289 0.693313254818} Si20 27 0.0 1
14 {} {0.0956406922273 0.23002831328 0.814856790107} Si21 28 0.0 1
8 {} {0.364887912349 0.588684028991 0.0474542928264} O5 29 0.0 1
1 {} {0.263694058466 0.594023313332 0.10556551325} H4 30 0.0 1
8 {} {0.144118955394 0.601715910019 0.767539605103} O6 31 0.0 1
1 {} {0.055221478551 0.620291564268 0.718120199706} H5 32 0.0 1
8 {} {0.334336170855 0.17727417427 0.0410152766552} O7 33 0.0 1
1 {} {0.933355420286 0.173822968029 0.101079329633} H6 34 0.0 1
8 {} {0.0845431977157 0.179232781189 0.714303209669} O8 35 0.0 1
1 {} {0.183926047042 0.175647074165 0.654359501879} H7 36 0.0 1
14 {} {0.349017738027 0.30747169395 0.0629297982647} Si22 37 0.0 1
14 {} {0.349177982131 0.38647520113 0.44519704536} Si23 38 0.0 1
14 {} {0.598893712139 0.30766729978 0.193037266967} Si24 39 0.0 1
14 {} {0.599464934645 0.383893049039 0.318418717364} Si25 40 0.0 1
14 {} {0.357774665393 0.541511185548 0.43280725725} Si26 41 0.0 1
14 {} {0.609250500995 0.538483196477 0.307645949892} Si27 42 0.0 1
14 {} {0.351534338936 0.458243060037 0.0678905722818} Si28 43 0.0 1
14 {} {0.345301582917 0.229782762298 0.44203599677} Si29 44 0.0 1
14 {} {0.603112057207 0.459205038613 0.193844146135} Si30 45 0.0 1
14 {} {0.595359655651 0.229168962662 0.313996144631} Si31 46 0.0 1
8 {} {0.862718503639 0.59182406559 0.533430116357} O9 47 0.0 1
1 {} {0.93800947078 0.622518210522 0.516765109889} H8 48 0.0 1
8 {} {0.615041026363 0.590837686573 0.212346566391} O10 49 0.0 1
1 {} {0.513484010888 0.59411716726 0.15306017437} H9 50 0.0 1
8 {} {0.834324140459 0.178245453797 0.541011572456} O11 51 0.0 1
1 {} {0.433705566862 0.174816545747 0.600920868396} H10 52 0.0 1
8 {} {0.584539908266 0.177487780206 0.215913870167} O12 53 0.0 1
1 {} {0.683449020533 0.174045665222 0.155669895014} H11 54 0.0 1
14 {} {0.348930475595 0.308473640022 0.564043334298} Si32 55 0.0 1
14 {} {0.349642358523 0.384097422182 0.939656877559} Si33 56 0.0 1
14 {} {0.598819111959 0.30824745033 0.693578097175} Si34 57 0.0 1
14 {} {0.599478452493 0.386244614998 0.812381791766} Si35 58 0.0 1
14 {} {0.350610676924 0.536244390834 0.952890094883} Si36 59 0.0 1
14 {} {0.597874482508 0.539485822425 0.824639325876} Si37 60 0.0 1
14 {} {0.349483640223 0.465312735791 0.562817394848} Si38 61 0.0 1
14 {} {0.345524883733 0.228874705406 0.94277903478} Si39 62 0.0 1
14 {} {0.599838474878 0.464504038091 0.691947565936} Si40 63 0.0 1
14 {} {0.595343806799 0.229572181928 0.814660466726} Si41 64 0.0 1
8 {} {0.860639254533 0.589930229969 0.0446443505646} O13 65 0.0 1
1 {} {0.761120241569 0.594373109598 0.104946878674} H12 66 0.0 1
8 {} {0.597517046872 0.595256534431 0.745359266813} O14 67 0.0 1
14 {} {0.596450271648 0.659698408389 0.744707582575} Si42 68 0.0 1
8 {} {0.834442104068 0.177285410488 0.0408564415614} O15 69 0.0 1
1 {} {0.433261049331 0.173890825979 0.101256145548} H13 70 0.0 1
8 {} {0.584538776484 0.178625156189 0.714590154997} O16 71 0.0 1
1 {} {0.683768392049 0.175278737558 0.654420729102} H14 72 0.0 1
7 {} {0.444465040188 0.687902178962 0.648017570522} N 73 0.0 1
1 {} {0.43276211832 0.754923867747 0.660311993814} H16 74 0.0 1
9 {} {0.791371284035 0.678997605312 0.715323773927} F4 75 0.0 1
9 {} {0.300461173239 0.680667287561 0.378490048797} F5 76 0.0 1
9 {} {0.546253628148 0.680423065785 0.879375228097} F3 77 0.0 1
9 {} {0.139386733652 0.667163737266 0.565376627304} F1 78 0.0 1
9 {} {0.430564019565 0.792957903726 0.663848811485} F2 79 0.0 1
9 {} {0.566329977311 0.686830930428 0.490161597902} 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}}}
@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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@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