./iterations/neb0_image02_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848217322955 0.306921220085 0.063213082497} Si1 1 0.0 1
14 {} {0.848518177553 0.385146907018 0.444831318472} Si2 2 0.0 1
14 {} {0.0980771477158 0.306871233612 0.193048991828} Si3 3 0.0 1
14 {} {0.0983091794384 0.383136814503 0.317875686993} Si4 4 0.0 1
14 {} {0.854668185345 0.540951014585 0.435615448542} Si5 5 0.0 1
14 {} {0.103169278052 0.537348184266 0.30817875476} Si6 6 0.0 1
14 {} {0.849939731002 0.458511026016 0.064759742258} Si7 7 0.0 1
14 {} {0.84466822577 0.229108428156 0.442051903821} Si8 8 0.0 1
14 {} {0.0994658830192 0.458411419918 0.193081789669} Si9 9 0.0 1
14 {} {0.0946117503112 0.228394365522 0.314144386362} Si10 10 0.0 1
8 {} {0.358327259162 0.592479634683 0.519545351308} O1 11 0.0 1
14 {} {0.337620177208 0.656429435671 0.525099645974} Si11 12 0.0 1
8 {} {0.111527022946 0.589690906459 0.212396195399} O2 13 0.0 1
1 {} {0.011802963887 0.593157570941 0.151986354822} H1 14 0.0 1
8 {} {0.333826967459 0.177740807867 0.541320256564} O3 15 0.0 1
1 {} {0.932962328759 0.174686638262 0.601763525141} H2 16 0.0 1
8 {} {0.0835791790296 0.176714040647 0.216012768969} O4 17 0.0 1
1 {} {0.182568794158 0.173275674562 0.155829660542} H3 18 0.0 1
14 {} {0.848455869327 0.307531135797 0.564456517693} Si12 19 0.0 1
14 {} {0.849145656809 0.383449394008 0.939073616643} Si13 20 0.0 1
14 {} {0.0985311369833 0.307863643941 0.693514026507} Si14 21 0.0 1
14 {} {0.0993045164959 0.385981794338 0.812162587916} Si15 22 0.0 1
14 {} {0.85018045225 0.537252719664 0.948647749676} Si16 23 0.0 1
14 {} {0.100049592956 0.541220056601 0.823148000462} Si17 24 0.0 1
14 {} {0.850075439405 0.464033049292 0.5628417761} Si18 25 0.0 1
14 {} {0.844721444879 0.228337107691 0.94264823219} Si19 26 0.0 1
14 {} {0.0988679484497 0.464842222066 0.693230406331} Si20 27 0.0 1
14 {} {0.0947865884466 0.229155427349 0.814984920909} Si21 28 0.0 1
8 {} {0.361897332592 0.588715383389 0.046364299482} O5 29 0.0 1
1 {} {0.262011567888 0.593368521963 0.10605436975} H4 30 0.0 1
8 {} {0.121295888922 0.597733646885 0.747689664912} O6 31 0.0 1
1 {} {0.0229944943806 0.622091827098 0.73767592106} H5 32 0.0 1
8 {} {0.333667548231 0.176707774942 0.0410538240079} O7 33 0.0 1
1 {} {0.932723815204 0.173361521584 0.101293292416} H6 34 0.0 1
8 {} {0.0838526433502 0.17822528175 0.714759104639} O8 35 0.0 1
1 {} {0.183202396923 0.174828614751 0.654692659865} H7 36 0.0 1
14 {} {0.34804170057 0.306891929026 0.0632471624126} Si22 37 0.0 1
14 {} {0.348499464623 0.385122293652 0.444644956027} Si23 38 0.0 1
14 {} {0.598114677247 0.306847990622 0.19288539612} Si24 39 0.0 1
14 {} {0.598727848062 0.383080382136 0.317763597225} Si25 40 0.0 1
14 {} {0.354928314263 0.538832138008 0.432436992889} Si26 41 0.0 1
14 {} {0.606128363434 0.537647017151 0.307963794959} Si27 42 0.0 1
14 {} {0.349647185796 0.458165504324 0.0661076820008} Si28 43 0.0 1
14 {} {0.34471665944 0.228987725075 0.441974245545} Si29 44 0.0 1
14 {} {0.600565725153 0.458556777419 0.193208670666} Si30 45 0.0 1
14 {} {0.594685317607 0.2284309177 0.314068721672} Si31 46 0.0 1
8 {} {0.848119587546 0.594877358604 0.522075130006} O9 47 0.0 1
1 {} {0.94179325019 0.621160014748 0.519505477631} H8 48 0.0 1
8 {} {0.613872597608 0.58952641743 0.211208187387} O10 49 0.0 1
1 {} {0.512850224456 0.593311262795 0.15186589537} H9 50 0.0 1
8 {} {0.833696016215 0.177937844496 0.54158250974} O11 51 0.0 1
1 {} {0.432997708879 0.174459162941 0.60154852547} H10 52 0.0 1
8 {} {0.583781131035 0.176746220435 0.215959978566} O12 53 0.0 1
1 {} {0.682714631073 0.173332075666 0.155723752641} H11 54 0.0 1
14 {} {0.348366183257 0.307465734386 0.56427241519} Si32 55 0.0 1
14 {} {0.349032115074 0.383440898107 0.939422731884} Si33 56 0.0 1
14 {} {0.598359368545 0.307718974813 0.693416407645} Si34 57 0.0 1
14 {} {0.598987600996 0.385621472007 0.81227562326} Si35 58 0.0 1
14 {} {0.347869753594 0.536567452394 0.950773040149} Si36 59 0.0 1
14 {} {0.597017446931 0.538719470633 0.825085314954} Si37 60 0.0 1
14 {} {0.348996299377 0.463594212961 0.563559520787} Si38 61 0.0 1
14 {} {0.344696828612 0.228312083118 0.942738565018} Si39 62 0.0 1
14 {} {0.59964081019 0.463871873143 0.692179620905} Si40 63 0.0 1
14 {} {0.594691813549 0.229110442811 0.814961453855} Si41 64 0.0 1
8 {} {0.861662837878 0.589519477338 0.0444088020395} O13 65 0.0 1
1 {} {0.761935501214 0.593645514524 0.104884897498} H12 66 0.0 1
8 {} {0.593709669397 0.593720343632 0.743475889748} O14 67 0.0 1
14 {} {0.600684497257 0.657871863328 0.742807048407} Si42 68 0.0 1
8 {} {0.833805406233 0.176754536943 0.0410155145954} O15 69 0.0 1
1 {} {0.432634867115 0.173298878389 0.101270949313} H13 70 0.0 1
8 {} {0.583739251047 0.178134029551 0.714892811526} O16 71 0.0 1
1 {} {0.683065400587 0.174813542194 0.654780046192} H14 72 0.0 1
7 {} {0.460249962527 0.682864172501 0.638165365158} N 73 0.0 1
1 {} {0.454655192317 0.724026643839 0.640570745028} H16 74 0.0 1
9 {} {0.80184003922 0.673810208016 0.72130477729} F4 75 0.0 1
9 {} {0.375599179095 0.680326529278 0.391800099835} F5 76 0.0 1
9 {} {0.56067026415 0.680729646966 0.877043577469} F3 77 0.0 1
9 {} {0.131882031474 0.669142013924 0.54316755532} F1 78 0.0 1
9 {} {0.437966793155 0.792243917431 0.656245808883} F2 79 0.0 1
9 {} {0.572779205311 0.781522890707 0.540916277848} 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
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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