iterations/neb0_image07_iter16.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 {} {0.849117461784 0.307699263624 0.0627508412334} Si1 1 0.0 1
14 {} {0.849729039113 0.385280676332 0.444476643041} Si2 2 0.0 1
14 {} {0.0990353727049 0.307455498226 0.192463150769} Si3 3 0.0 1
14 {} {0.0991827916295 0.383477880532 0.317583638731} Si4 4 0.0 1
14 {} {0.859167791932 0.542340576772 0.437676532393} Si5 5 0.0 1
14 {} {0.102798250185 0.537610264371 0.305880242041} Si6 6 0.0 1
14 {} {0.847283042688 0.459012033999 0.0664195005604} Si7 7 0.0 1
14 {} {0.845470759919 0.229788432654 0.442089777581} Si8 8 0.0 1
14 {} {0.0992911258277 0.458550549941 0.192097122789} Si9 9 0.0 1
14 {} {0.0952650523398 0.229034705748 0.313875705138} Si10 10 0.0 1
8 {} {0.343929329525 0.592653184295 0.52280537133} O1 11 0.0 1
14 {} {0.337867291476 0.659743426364 0.520560896975} Si11 12 0.0 1
8 {} {0.112754812883 0.589577584267 0.209887021022} O2 13 0.0 1
1 {} {0.0128031412794 0.593985256339 0.149731998567} H1 14 0.0 1
8 {} {0.334438517013 0.177996025134 0.540585266593} O3 15 0.0 1
1 {} {0.933429918803 0.175171981151 0.601213376414} H2 16 0.0 1
8 {} {0.0841670292691 0.177298894296 0.215967916064} O4 17 0.0 1
1 {} {0.183183480719 0.173787021189 0.155831191186} H3 18 0.0 1
14 {} {0.849657469537 0.308066457339 0.564977236475} Si12 19 0.0 1
14 {} {0.849320891462 0.384413964576 0.939079517385} Si13 20 0.0 1
14 {} {0.099321331852 0.309133864964 0.69431641632} Si14 21 0.0 1
14 {} {0.100259721988 0.387580502225 0.812800803948} Si15 22 0.0 1
14 {} {0.851144082595 0.537307116988 0.949640724618} Si16 23 0.0 1
14 {} {0.101708591556 0.54130562827 0.823788640518} Si17 24 0.0 1
14 {} {0.851018670508 0.464261946004 0.56088255644} Si18 25 0.0 1
14 {} {0.845501392459 0.229026336542 0.942512128481} Si19 26 0.0 1
14 {} {0.100469946451 0.465600226757 0.690496343017} Si20 27 0.0 1
14 {} {0.0956205458837 0.230146165428 0.815001032941} Si21 28 0.0 1
8 {} {0.363236302576 0.589314259989 0.0464186000587} O5 29 0.0 1
1 {} {0.2628229353 0.593870463474 0.10658605681} H4 30 0.0 1
8 {} {0.115711501612 0.601876199643 0.775641208694} O6 31 0.0 1
1 {} {0.0806231834432 0.626992414527 0.70932493524} H5 32 0.0 1
8 {} {0.334389790862 0.177503817032 0.0410683319841} O7 33 0.0 1
1 {} {0.933437817149 0.173955019017 0.10111548932} H6 34 0.0 1
8 {} {0.084577239911 0.179498445401 0.71410765718} O8 35 0.0 1
1 {} {0.184083921296 0.175784081744 0.654273036724} H7 36 0.0 1
14 {} {0.349144121586 0.307714984619 0.0628832444171} Si22 37 0.0 1
14 {} {0.34980911203 0.384717125892 0.443549784972} Si23 38 0.0 1
14 {} {0.599198224003 0.307898475145 0.192404672934} Si24 39 0.0 1
14 {} {0.600265183188 0.383993313196 0.317807330928} Si25 40 0.0 1
14 {} {0.351146112825 0.539757165126 0.433653255432} Si26 41 0.0 1
14 {} {0.606839822552 0.540878881813 0.311670445433} Si27 42 0.0 1
14 {} {0.35313165206 0.458822170905 0.068306740746} Si28 43 0.0 1
14 {} {0.34522458831 0.229466043113 0.441929076582} Si29 44 0.0 1
14 {} {0.60148302851 0.460719214495 0.198433046091} Si30 45 0.0 1
14 {} {0.595412106192 0.229404076599 0.314045137282} Si31 46 0.0 1
8 {} {0.864246303 0.592457644544 0.534854708257} O9 47 0.0 1
1 {} {0.950124624752 0.621334109252 0.530247560867} H8 48 0.0 1
8 {} {0.615802982362 0.590941326 0.210210727952} O10 49 0.0 1
1 {} {0.514493113415 0.594865544095 0.150507596208} H9 50 0.0 1
8 {} {0.83422248776 0.178421335967 0.541005835212} O11 51 0.0 1
1 {} {0.433474479847 0.174669777149 0.600873089384} H10 52 0.0 1
8 {} {0.584578300558 0.177747716889 0.215894640736} O12 53 0.0 1
1 {} {0.683562795537 0.174174233793 0.155738596256} H11 54 0.0 1
14 {} {0.348743423526 0.307724454673 0.564873125639} Si32 55 0.0 1
14 {} {0.350777807229 0.384501685821 0.939619442379} Si33 56 0.0 1
14 {} {0.599135153976 0.308443327863 0.693315865555} Si34 57 0.0 1
14 {} {0.599952760888 0.386532660246 0.81211547378} Si35 58 0.0 1
14 {} {0.352357731858 0.537023694772 0.951763678927} Si36 59 0.0 1
14 {} {0.600135906426 0.540669385174 0.821961006532} Si37 60 0.0 1
14 {} {0.351080053768 0.46316237126 0.561797419845} Si38 61 0.0 1
14 {} {0.345602853392 0.229037145088 0.942649008297} Si39 62 0.0 1
14 {} {0.601093429525 0.46477305242 0.690930914376} Si40 63 0.0 1
14 {} {0.595475845321 0.229781016263 0.814837017069} Si41 64 0.0 1
8 {} {0.862393990862 0.589926700334 0.04353742866} O13 65 0.0 1
1 {} {0.763114781439 0.593964338132 0.105120746203} H12 66 0.0 1
8 {} {0.593804772768 0.59560189481 0.742720819522} O14 67 0.0 1
14 {} {0.601097099398 0.660333697176 0.744641991609} Si42 68 0.0 1
8 {} {0.834457114088 0.177498629321 0.040937780566} O15 69 0.0 1
1 {} {0.433442353509 0.174039593169 0.101198037485} H13 70 0.0 1
8 {} {0.584342997869 0.178942380509 0.714460635875} O16 71 0.0 1
1 {} {0.683697428736 0.175493430699 0.654406929474} H14 72 0.0 1
7 {} {0.453191756996 0.686539976384 0.642861717985} N 73 0.0 1
1 {} {0.442330716973 0.748747042299 0.647951924645} H16 74 0.0 1
9 {} {0.797333110302 0.679219927866 0.720321257906} F4 75 0.0 1
9 {} {0.294744612985 0.679398361742 0.383951584627} F5 76 0.0 1
9 {} {0.544174022778 0.680818245551 0.878281096623} F3 77 0.0 1
9 {} {0.135234086212 0.665594596985 0.576591112838} F1 78 0.0 1
9 {} {0.434734804823 0.788742238469 0.662039702491} F2 79 0.0 1
9 {} {0.569615509974 0.693841156307 0.48342320899} F6 80 0.0 1
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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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Atom1 reference AsymmetricAtom
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Key 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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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