iterations/neb0_image04_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848344557351 0.307072017407 0.0630090443029} Si1 1 0.0 1
14 {} {0.84881262738 0.385148886218 0.444751908999} Si2 2 0.0 1
14 {} {0.0983171213271 0.307007292553 0.193033188314} Si3 3 0.0 1
14 {} {0.0985870900284 0.3831681239 0.31791017022} Si4 4 0.0 1
14 {} {0.855810663197 0.541163078699 0.436721236403} Si5 5 0.0 1
14 {} {0.103692731462 0.537482956771 0.307409748209} Si6 6 0.0 1
14 {} {0.849719434 0.458714768252 0.0645074897957} Si7 7 0.0 1
14 {} {0.845030652548 0.229288819208 0.442203352598} Si8 8 0.0 1
14 {} {0.0995756039368 0.458456503874 0.193118538707} Si9 9 0.0 1
14 {} {0.0948877610118 0.228541467405 0.313902796754} Si10 10 0.0 1
8 {} {0.353827808578 0.593153432782 0.520543923987} O1 11 0.0 1
14 {} {0.336982780796 0.658290907341 0.52288762154} Si11 12 0.0 1
8 {} {0.111421707282 0.589595961859 0.211646890537} O2 13 0.0 1
1 {} {0.0116669360121 0.593478532022 0.151324246273} H1 14 0.0 1
8 {} {0.333986455991 0.177896117662 0.541199148973} O3 15 0.0 1
1 {} {0.933111610759 0.174694314485 0.601562862248} H2 16 0.0 1
8 {} {0.0836709704132 0.176897447366 0.215941770571} O4 17 0.0 1
1 {} {0.182704746941 0.173273880547 0.155863398886} H3 18 0.0 1
14 {} {0.848751942379 0.307663804697 0.564501920946} Si12 19 0.0 1
14 {} {0.849101813873 0.38359347752 0.938993967665} Si13 20 0.0 1
14 {} {0.098814909986 0.3081674762 0.693804581148} Si14 21 0.0 1
14 {} {0.0994702675183 0.386422312568 0.81227821451} Si15 22 0.0 1
14 {} {0.849915658799 0.537699873846 0.948586151264} Si16 23 0.0 1
14 {} {0.101224717031 0.541623285985 0.823453276807} Si17 24 0.0 1
14 {} {0.850078655399 0.46402518456 0.562654772187} Si18 25 0.0 1
14 {} {0.844988877022 0.228471094797 0.942732686391} Si19 26 0.0 1
14 {} {0.0992101054917 0.465359577235 0.693418901479} Si20 27 0.0 1
14 {} {0.0950884056408 0.229339661022 0.814847345503} Si21 28 0.0 1
8 {} {0.362478625313 0.588661269523 0.0469630773476} O5 29 0.0 1
1 {} {0.262378737519 0.593820673011 0.106251777556} H4 30 0.0 1
8 {} {0.127303436121 0.598806044186 0.752636733408} O6 31 0.0 1
1 {} {0.0303152464704 0.622604652487 0.734614133931} H5 32 0.0 1
8 {} {0.333796836354 0.176933136399 0.0411106925558} O7 33 0.0 1
1 {} {0.932899318528 0.173373187607 0.101184112829} H6 34 0.0 1
8 {} {0.0839980365137 0.178548790169 0.714497819253} O8 35 0.0 1
1 {} {0.183430403659 0.174922246957 0.654576523119} H7 36 0.0 1
14 {} {0.348310761704 0.307053254799 0.0630146560455} Si22 37 0.0 1
14 {} {0.348700354067 0.385372589283 0.444664815503} Si23 38 0.0 1
14 {} {0.598300879112 0.307024549605 0.192950710748} Si24 39 0.0 1
14 {} {0.598909063583 0.383186184653 0.317904842822} Si25 40 0.0 1
14 {} {0.354196470938 0.539910355084 0.433981293907} Si26 41 0.0 1
14 {} {0.605884730969 0.538314519544 0.308372033503} Si27 42 0.0 1
14 {} {0.350215918301 0.458208114987 0.0662730124174} Si28 43 0.0 1
14 {} {0.345007723649 0.229117389462 0.442039455524} Si29 44 0.0 1
14 {} {0.600783743666 0.458843248762 0.19404362324} Si30 45 0.0 1
14 {} {0.595058536376 0.228622863927 0.313930109154} Si31 46 0.0 1
8 {} {0.854001102078 0.593813475285 0.526403694883} O9 47 0.0 1
1 {} {0.940598164006 0.62223118411 0.519721256336} H8 48 0.0 1
8 {} {0.614349869917 0.589787816203 0.211174662228} O10 49 0.0 1
1 {} {0.513111796519 0.593968604386 0.152142897878} H9 50 0.0 1
8 {} {0.833813947144 0.178119069666 0.541474667478} O11 51 0.0 1
1 {} {0.433183185633 0.174397521803 0.601322449183} H10 52 0.0 1
8 {} {0.583971780605 0.177019814815 0.215880964013} O12 53 0.0 1
1 {} {0.682938627725 0.17341634661 0.155740302747} H11 54 0.0 1
14 {} {0.348532933998 0.307660655308 0.564169626315} Si32 55 0.0 1
14 {} {0.349345977232 0.383610194654 0.939410481968} Si33 56 0.0 1
14 {} {0.598502923232 0.307917023305 0.693556014235} Si34 57 0.0 1
14 {} {0.599010550725 0.38589424294 0.8122369728} Si35 58 0.0 1
14 {} {0.349021192674 0.536697924755 0.951465931526} Si36 59 0.0 1
14 {} {0.596731931542 0.539960870939 0.823441707013} Si37 60 0.0 1
14 {} {0.349051381315 0.464124861812 0.562861931518} Si38 61 0.0 1
14 {} {0.345030495111 0.228440391334 0.942801576315} Si39 62 0.0 1
14 {} {0.599455125789 0.464424890582 0.692472593318} Si40 63 0.0 1
14 {} {0.59499547592 0.229226572454 0.814768517952} Si41 64 0.0 1
8 {} {0.861626131535 0.589555344152 0.0448628374096} O13 65 0.0 1
1 {} {0.7618154602 0.594185443284 0.105070785249} H12 66 0.0 1
8 {} {0.595189949409 0.595016302089 0.743438885059} O14 67 0.0 1
14 {} {0.602843586069 0.660137841511 0.739979740351} Si42 68 0.0 1
8 {} {0.833904684445 0.176969133241 0.041046051759} O15 69 0.0 1
1 {} {0.432822462295 0.173352274549 0.101209355337} H13 70 0.0 1
8 {} {0.583898793074 0.17834672576 0.714702212237} O16 71 0.0 1
1 {} {0.683258023235 0.17483402681 0.654680917136} H14 72 0.0 1
7 {} {0.467100050461 0.685005727164 0.631245530186} N 73 0.0 1
1 {} {0.436542830298 0.745734548025 0.654282669989} H16 74 0.0 1
9 {} {0.804365847757 0.674650944459 0.720556249761} F4 75 0.0 1
9 {} {0.361008967628 0.679160807627 0.385845972351} F5 76 0.0 1
9 {} {0.55720456154 0.680161076342 0.875898386167} F3 77 0.0 1
9 {} {0.131347300792 0.668485009727 0.549545990971} F1 78 0.0 1
9 {} {0.415163967427 0.783800546081 0.677621126908} F2 79 0.0 1
9 {} {0.593538154288 0.745313770144 0.511399815225} 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
@data
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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