iterations/neb0_image06_iter63.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849309752481 0.307787068472 0.0632749676903} Si1 1 0.0 1
14 {} {0.849731067983 0.385174081263 0.444494251741} Si2 2 0.0 1
14 {} {0.0993438019414 0.307618861433 0.192710269303} Si3 3 0.0 1
14 {} {0.0992751269499 0.38364359408 0.318507009112} Si4 4 0.0 1
14 {} {0.856492830877 0.53981463721 0.43712275065} Si5 5 0.0 1
14 {} {0.101807729646 0.537145190716 0.307032855799} Si6 6 0.0 1
14 {} {0.851102287256 0.459192137038 0.0641703220668} Si7 7 0.0 1
14 {} {0.845418323567 0.229830282852 0.442085832225} Si8 8 0.0 1
14 {} {0.099244605678 0.458524951405 0.192211815741} Si9 9 0.0 1
14 {} {0.0953045117864 0.229155551054 0.314118736072} Si10 10 0.0 1
8 {} {0.34847314913 0.593215706184 0.515781371173} O1 11 0.0 1
14 {} {0.31898410242 0.655936170235 0.522045217635} Si11 12 0.0 1
8 {} {0.110417181838 0.590129922662 0.212298383948} O2 13 0.0 1
1 {} {0.0116946793742 0.593222317262 0.150795981545} H1 14 0.0 1
8 {} {0.334769315758 0.178361288444 0.540643719773} O3 15 0.0 1
1 {} {0.933545758477 0.175297562533 0.601336754889} H2 16 0.0 1
8 {} {0.0844345393625 0.177293461365 0.216213060178} O4 17 0.0 1
1 {} {0.183206508662 0.17391950331 0.155819570416} H3 18 0.0 1
14 {} {0.849630194239 0.308034676982 0.565274921485} Si12 19 0.0 1
14 {} {0.850203974505 0.384254863412 0.938281400172} Si13 20 0.0 1
14 {} {0.099708922631 0.309261720066 0.693874456508} Si14 21 0.0 1
14 {} {0.100109236101 0.387616432086 0.812210316589} Si15 22 0.0 1
14 {} {0.852014811203 0.538354230404 0.947614195385} Si16 23 0.0 1
14 {} {0.107000486615 0.541836401446 0.828153568309} Si17 24 0.0 1
14 {} {0.851099756346 0.463409326347 0.56376030883} Si18 25 0.0 1
14 {} {0.845478665753 0.229107335773 0.942464089782} Si19 26 0.0 1
14 {} {0.0997960574862 0.46643848128 0.693302799612} Si20 27 0.0 1
14 {} {0.0956998313815 0.230268091751 0.814948148536} Si21 28 0.0 1
8 {} {0.365306560101 0.589143566667 0.0474623001416} O5 29 0.0 1
1 {} {0.263934133501 0.593909467889 0.105791933089} H4 30 0.0 1
8 {} {0.142225200128 0.600611187837 0.763493573878} O6 31 0.0 1
1 {} {0.0441929245948 0.618892234721 0.724438331234} H5 32 0.0 1
8 {} {0.334554027164 0.177363135767 0.0409069980488} O7 33 0.0 1
1 {} {0.933443511473 0.174026258588 0.101090201105} H6 34 0.0 1
8 {} {0.0847823521648 0.179339078033 0.714475347951} O8 35 0.0 1
1 {} {0.184048978129 0.175850852523 0.654362089645} H7 36 0.0 1
14 {} {0.349185716719 0.307641729695 0.0632495704757} Si22 37 0.0 1
14 {} {0.349290226666 0.385591239827 0.444123433912} Si23 38 0.0 1
14 {} {0.599123886093 0.307964590193 0.192873482549} Si24 39 0.0 1
14 {} {0.599997260745 0.384123423397 0.318696432184} Si25 40 0.0 1
14 {} {0.354175288512 0.538051754912 0.430363936074} Si26 41 0.0 1
14 {} {0.609014378264 0.538206266382 0.308585825374} Si27 42 0.0 1
14 {} {0.351983584428 0.457912581512 0.069055228909} Si28 43 0.0 1
14 {} {0.345261711822 0.229917212148 0.441931359217} Si29 44 0.0 1
14 {} {0.603723349837 0.459123460463 0.192758843793} Si30 45 0.0 1
14 {} {0.595347556538 0.229384561832 0.31420599884} Si31 46 0.0 1
8 {} {0.858342461903 0.591673067912 0.533491855721} O9 47 0.0 1
1 {} {0.932805906166 0.621715016465 0.515167673917} H8 48 0.0 1
8 {} {0.613572590585 0.591164263893 0.213935161236} O10 49 0.0 1
1 {} {0.513381918461 0.593784525345 0.152979755409} H9 50 0.0 1
8 {} {0.83455135405 0.178303730985 0.540887190977} O11 51 0.0 1
1 {} {0.433789098999 0.175022866733 0.60093512201} H10 52 0.0 1
8 {} {0.584752982703 0.177602265678 0.216071859354} O12 53 0.0 1
1 {} {0.683559771607 0.174262429162 0.155675544192} H11 54 0.0 1
14 {} {0.348911180205 0.308313314963 0.564503432861} Si32 55 0.0 1
14 {} {0.349482629977 0.384153840517 0.939169743888} Si33 56 0.0 1
14 {} {0.598874612018 0.308434084609 0.693084977477} Si34 57 0.0 1
14 {} {0.599383489937 0.386219618232 0.812878512587} Si35 58 0.0 1
14 {} {0.353837760392 0.536024915115 0.953603893651} Si36 59 0.0 1
14 {} {0.599370327034 0.539378188417 0.824053940944} Si37 60 0.0 1
14 {} {0.348971967476 0.463296146494 0.5644419382} Si38 61 0.0 1
14 {} {0.345549774393 0.229054920608 0.942617121517} Si39 62 0.0 1
14 {} {0.600063883651 0.464165145558 0.691420740356} Si40 63 0.0 1
14 {} {0.595363868102 0.229795595344 0.814821227324} Si41 64 0.0 1
8 {} {0.86003411988 0.590605430993 0.0442661647345} O13 65 0.0 1
1 {} {0.760998385921 0.594236695984 0.105426317548} H12 66 0.0 1
8 {} {0.592289489242 0.59555898039 0.742728945139} O14 67 0.0 1
14 {} {0.599687238075 0.658857109072 0.738253952131} Si42 68 0.0 1
8 {} {0.834629882925 0.177383799614 0.0407124819063} O15 69 0.0 1
1 {} {0.433369439899 0.174093973689 0.101309007359} H13 70 0.0 1
8 {} {0.584734858634 0.178726633898 0.714763152358} O16 71 0.0 1
1 {} {0.683865500067 0.17548265642 0.654449788034} H14 72 0.0 1
7 {} {0.478782673421 0.686035278446 0.614875073546} N 73 0.0 1
1 {} {0.428898447649 0.756152862726 0.657613610104} H16 74 0.0 1
9 {} {0.793779563806 0.679052094029 0.716474196246} F4 75 0.0 1
9 {} {0.319773813101 0.682049850279 0.389587467715} F5 76 0.0 1
9 {} {0.529232080748 0.684039502323 0.862415682086} F3 77 0.0 1
9 {} {0.128301603634 0.668873094301 0.574158404085} F1 78 0.0 1
9 {} {0.426658331451 0.793039836234 0.668420434258} F2 79 0.0 1
9 {} {0.613553854034 0.696986090219 0.520644952457} 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