./iterations/neb0_image05_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848641785482 0.307326482411 0.0629782137464} Si1 1 0.0 1
14 {} {0.849179672975 0.385191924694 0.444562578918} Si2 2 0.0 1
14 {} {0.0985436706264 0.30716528915 0.192724509065} Si3 3 0.0 1
14 {} {0.0987585117668 0.383282992077 0.317717294848} Si4 4 0.0 1
14 {} {0.857294574624 0.541681956676 0.436580530779} Si5 5 0.0 1
14 {} {0.102952973222 0.537401446297 0.306684622809} Si6 6 0.0 1
14 {} {0.847687367096 0.458633416813 0.0661019722493} Si7 7 0.0 1
14 {} {0.845024496939 0.229465241341 0.442024505519} Si8 8 0.0 1
14 {} {0.099220073593 0.458390121152 0.192310864467} Si9 9 0.0 1
14 {} {0.0949130999754 0.228725084382 0.314040231365} Si10 10 0.0 1
8 {} {0.350248172263 0.592363601266 0.52180747477} O1 11 0.0 1
14 {} {0.334130289138 0.657799262968 0.521376194534} Si11 12 0.0 1
8 {} {0.11226860717 0.589596726454 0.211040758292} O2 13 0.0 1
1 {} {0.012433644282 0.593679589501 0.150669153503} H1 14 0.0 1
8 {} {0.334044798231 0.177897501779 0.540970960416} O3 15 0.0 1
1 {} {0.933126246413 0.174921855811 0.601481333478} H2 16 0.0 1
8 {} {0.083804516921 0.177059845301 0.215945156559} O4 17 0.0 1
1 {} {0.182814768105 0.173515447661 0.155855854307} H3 18 0.0 1
14 {} {0.848951047891 0.30782699081 0.564700219229} Si12 19 0.0 1
14 {} {0.849232354822 0.383943499433 0.939100195947} Si13 20 0.0 1
14 {} {0.0987405111599 0.308512361287 0.693987552066} Si14 21 0.0 1
14 {} {0.0997813226399 0.386756488718 0.812494818761} Si15 22 0.0 1
14 {} {0.849702595044 0.537051613926 0.949475875774} Si16 23 0.0 1
14 {} {0.0991372750657 0.540439012383 0.825052937054} Si17 24 0.0 1
14 {} {0.850576287879 0.464060757967 0.561757007976} Si18 25 0.0 1
14 {} {0.84506619811 0.228689340082 0.942555952053} Si19 26 0.0 1
14 {} {0.0996727598465 0.464751781677 0.691081798935} Si20 27 0.0 1
14 {} {0.0951506943632 0.229682757371 0.815024815074} Si21 28 0.0 1
8 {} {0.362429183652 0.589014627578 0.0462491374814} O5 29 0.0 1
1 {} {0.26228232597 0.593633424894 0.106305914514} H4 30 0.0 1
8 {} {0.124101919359 0.599546332038 0.763250270108} O6 31 0.0 1
1 {} {0.0507911370062 0.626587270498 0.719538254808} H5 32 0.0 1
8 {} {0.333939051398 0.177154822194 0.0411140168287} O7 33 0.0 1
1 {} {0.933003169642 0.173648356817 0.101212927984} H6 34 0.0 1
8 {} {0.0841420529236 0.178942867132 0.714375120289} O8 35 0.0 1
1 {} {0.183576889997 0.175321017223 0.654496024632} H7 36 0.0 1
14 {} {0.348600357264 0.307323297379 0.0630741348427} Si22 37 0.0 1
14 {} {0.349359054264 0.384733990806 0.443860633294} Si23 38 0.0 1
14 {} {0.598683391131 0.307429491047 0.192667312577} Si24 39 0.0 1
14 {} {0.599624981563 0.383588724245 0.317792660062} Si25 40 0.0 1
14 {} {0.352576742309 0.539172122085 0.43318790975} Si26 41 0.0 1
14 {} {0.606394927062 0.539431507379 0.309967861804} Si27 42 0.0 1
14 {} {0.351705287775 0.458487963631 0.067445183677} Si28 43 0.0 1
14 {} {0.344957035728 0.22920308704 0.441856861267} Si29 44 0.0 1
14 {} {0.600740415861 0.45968454432 0.196299469445} Si30 45 0.0 1
14 {} {0.595034498286 0.228931188896 0.314070472272} Si31 46 0.0 1
8 {} {0.856055661425 0.593749003152 0.52896385889} O9 47 0.0 1
1 {} {0.94658725649 0.62120599396 0.5257806452} H8 48 0.0 1
8 {} {0.614945543563 0.590199924563 0.210360310175} O10 49 0.0 1
1 {} {0.513765643812 0.594151659141 0.150662484596} H9 50 0.0 1
8 {} {0.833900387806 0.17823422304 0.541332607881} O11 51 0.0 1
1 {} {0.43311317692 0.174533332891 0.6011962125} H10 52 0.0 1
8 {} {0.584143067483 0.177300288039 0.215854765278} O12 53 0.0 1
1 {} {0.683083582966 0.173730762393 0.155695211379} H11 54 0.0 1
14 {} {0.348406965292 0.307541939166 0.564662978048} Si32 55 0.0 1
14 {} {0.349977573112 0.384001151863 0.939509743532} Si33 56 0.0 1
14 {} {0.598668570312 0.308066027634 0.693302257606} Si34 57 0.0 1
14 {} {0.599534730331 0.386033982965 0.8121965401} Si35 58 0.0 1
14 {} {0.35070333004 0.536820898683 0.950983876103} Si36 59 0.0 1
14 {} {0.598468169993 0.540143447025 0.823279401068} Si37 60 0.0 1
14 {} {0.350393396027 0.463120461993 0.562709223276} Si38 61 0.0 1
14 {} {0.345065588757 0.228687260007 0.942671179826} Si39 62 0.0 1
14 {} {0.600611267177 0.464400950969 0.691388565384} Si40 63 0.0 1
14 {} {0.595004905858 0.229443785794 0.814964644083} Si41 64 0.0 1
8 {} {0.862526580547 0.589600791111 0.0437910346196} O13 65 0.0 1
1 {} {0.762753246981 0.593664878675 0.104872204867} H12 66 0.0 1
8 {} {0.591860788548 0.595414715908 0.742447105705} O14 67 0.0 1
14 {} {0.604402940001 0.660006936012 0.742434395442} Si42 68 0.0 1
8 {} {0.834063387387 0.177171590604 0.0410333933006} O15 69 0.0 1
1 {} {0.432978950845 0.173651356793 0.10120355075} H13 70 0.0 1
8 {} {0.583956392117 0.178600031833 0.71460624457} O16 71 0.0 1
1 {} {0.683304682057 0.175161660806 0.654586131937} H14 72 0.0 1
7 {} {0.468198550641 0.686610973279 0.629881047313} N 73 0.0 1
1 {} {0.440532041935 0.750170562389 0.650433233985} H16 74 0.0 1
9 {} {0.803034120083 0.676911816816 0.72038702014} F4 75 0.0 1
9 {} {0.340990041006 0.679162588533 0.385999171664} F5 76 0.0 1
9 {} {0.549497430799 0.680878091847 0.876506794106} F3 77 0.0 1
9 {} {0.131151056521 0.667593604842 0.564606544825} F1 78 0.0 1
9 {} {0.430230045215 0.782752356162 0.665516902072} F2 79 0.0 1
9 {} {0.571092862928 0.728070237727 0.513564491298} 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
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end