iterations/neb0_image09_iter40.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849570904856 0.307974486702 0.0625584839755} Si1 1 0.0 1
14 {} {0.850208705692 0.385297853259 0.444330020786} Si2 2 0.0 1
14 {} {0.0995148518408 0.307654303135 0.192520838534} Si3 3 0.0 1
14 {} {0.0996272488417 0.38360891211 0.317763776949} Si4 4 0.0 1
14 {} {0.859964799883 0.542834518444 0.439739470516} Si5 5 0.0 1
14 {} {0.10406776623 0.537887734957 0.305210974416} Si6 6 0.0 1
14 {} {0.847908634494 0.459006619913 0.0664709945855} Si7 7 0.0 1
14 {} {0.845896997086 0.229998210607 0.44222656343} Si8 8 0.0 1
14 {} {0.099513401429 0.458698399016 0.192531535974} Si9 9 0.0 1
14 {} {0.0956471875725 0.229210686245 0.313639518838} Si10 10 0.0 1
8 {} {0.337374978683 0.592363040238 0.523102488231} O1 11 0.0 1
14 {} {0.349721163419 0.659762932377 0.518043495186} Si11 12 0.0 1
8 {} {0.113053381588 0.589463808919 0.208425171938} O2 13 0.0 1
1 {} {0.0127861784874 0.594360699572 0.149015854089} H1 14 0.0 1
8 {} {0.334869308506 0.178137602876 0.540331933136} O3 15 0.0 1
1 {} {0.933756910734 0.175317682631 0.600994714355} H2 16 0.0 1
8 {} {0.0845733527795 0.177476792806 0.215915379688} O4 17 0.0 1
1 {} {0.183576938428 0.173911365423 0.155795190949} H3 18 0.0 1
14 {} {0.850117438617 0.308227872681 0.565162919502} Si12 19 0.0 1
14 {} {0.849494879869 0.384633299739 0.938903128193} Si13 20 0.0 1
14 {} {0.0998546582573 0.309592449244 0.694652484436} Si14 21 0.0 1
14 {} {0.100608096661 0.388256297028 0.813098088849} Si15 22 0.0 1
14 {} {0.852404560791 0.537565724856 0.951041582912} Si16 23 0.0 1
14 {} {0.103528532563 0.543296576482 0.820661815029} Si17 24 0.0 1
14 {} {0.851187434128 0.464349438242 0.560266153613} Si18 25 0.0 1
14 {} {0.845957587211 0.229298628756 0.942562099188} Si19 26 0.0 1
14 {} {0.101266148541 0.466704142354 0.690378346966} Si20 27 0.0 1
14 {} {0.0961494632523 0.230490967722 0.814942472179} Si21 28 0.0 1
8 {} {0.363967561033 0.589408530485 0.0467838541783} O5 29 0.0 1
1 {} {0.263607480002 0.594150352492 0.106800154625} H4 30 0.0 1
8 {} {0.109432769148 0.604297907344 0.781293453665} O6 31 0.0 1
1 {} {0.109428481666 0.626125850664 0.703002727845} H5 32 0.0 1
8 {} {0.334852487125 0.177797791124 0.0410594514311} O7 33 0.0 1
1 {} {0.93387930711 0.17410230908 0.100988074892} H6 34 0.0 1
8 {} {0.0849587915447 0.179976697825 0.713845674003} O8 35 0.0 1
1 {} {0.184538097375 0.176067969718 0.654141155191} H7 36 0.0 1
14 {} {0.349579903315 0.307995521095 0.0626607283146} Si22 37 0.0 1
14 {} {0.350068558388 0.385174859707 0.443615061305} Si23 38 0.0 1
14 {} {0.599619027424 0.30816759211 0.192455523783} Si24 39 0.0 1
14 {} {0.600643754524 0.384055861912 0.318228288758} Si25 40 0.0 1
14 {} {0.352532174781 0.541143538354 0.434836628265} Si26 41 0.0 1
14 {} {0.607374893263 0.541722014696 0.311438018821} Si27 42 0.0 1
14 {} {0.35375999941 0.458894160717 0.0688975099866} Si28 43 0.0 1
14 {} {0.345517975569 0.229694703006 0.442064834986} Si29 44 0.0 1
14 {} {0.602541320675 0.460937179882 0.199003724592} Si30 45 0.0 1
14 {} {0.595802287571 0.229735238262 0.313872151058} Si31 46 0.0 1
8 {} {0.874578137668 0.590952409414 0.539624492144} O9 47 0.0 1
1 {} {0.951225040481 0.622160328622 0.53232992715} H8 48 0.0 1
8 {} {0.616626097224 0.591451601923 0.210099015484} O10 49 0.0 1
1 {} {0.514963749216 0.595586514303 0.151542597238} H9 50 0.0 1
8 {} {0.834610481126 0.178550956842 0.540746463402} O11 51 0.0 1
1 {} {0.433899940145 0.174722504082 0.600570032979} H10 52 0.0 1
8 {} {0.585024579068 0.178097244862 0.215872303364} O12 53 0.0 1
1 {} {0.684002537685 0.174450980878 0.155747140558} H11 54 0.0 1
14 {} {0.34910613716 0.308007207854 0.564747941972} Si32 55 0.0 1
14 {} {0.351080810387 0.384857426106 0.939728984438} Si33 56 0.0 1
14 {} {0.599431341097 0.308736958255 0.693562533817} Si34 57 0.0 1
14 {} {0.600123334762 0.386838980141 0.81227382923} Si35 58 0.0 1
14 {} {0.353853688155 0.537128867576 0.953452058954} Si36 59 0.0 1
14 {} {0.600950779102 0.541732996536 0.818725050156} Si37 60 0.0 1
14 {} {0.351567764581 0.464265063479 0.560274621821} Si38 61 0.0 1
14 {} {0.346214684044 0.229288149136 0.942691503507} Si39 62 0.0 1
14 {} {0.601393690039 0.465003890404 0.690836141737} Si40 63 0.0 1
14 {} {0.595991366073 0.229997780612 0.814604369991} Si41 64 0.0 1
8 {} {0.861415407124 0.590074839632 0.0439645070543} O13 65 0.0 1
1 {} {0.762722224278 0.594598816102 0.10563397448} H12 66 0.0 1
8 {} {0.595735576169 0.597185916805 0.744003680519} O14 67 0.0 1
14 {} {0.589341695666 0.662718986866 0.744767501427} Si42 68 0.0 1
8 {} {0.834867489797 0.177796672778 0.0408947956676} O15 69 0.0 1
1 {} {0.433845396911 0.174269666363 0.101212154138} H13 70 0.0 1
8 {} {0.584764152885 0.179209436722 0.714285363191} O16 71 0.0 1
1 {} {0.68410462232 0.175630209835 0.654271838413} H14 72 0.0 1
7 {} {0.443379349254 0.689018949503 0.645913470502} N 73 0.0 1
1 {} {0.439451682415 0.752458842712 0.651525202662} H16 74 0.0 1
9 {} {0.785797102692 0.680499226137 0.719976110365} F4 75 0.0 1
9 {} {0.265002517157 0.682369791121 0.392112236528} F5 76 0.0 1
9 {} {0.54499551156 0.679486539635 0.88334928813} F3 77 0.0 1
9 {} {0.141005290484 0.662321789242 0.586003015896} F1 78 0.0 1
9 {} {0.43635761679 0.791228450337 0.660245333122} F2 79 0.0 1
9 {} {0.554306511083 0.65890717713 0.453391364725} 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
@Columns AsymmetricBond
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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end