iterations/neb0_image02_iter29.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 {} {0.848088454329 0.306884387174 0.0632255262148} Si1 1 0.0 1
14 {} {0.848390705847 0.385088720079 0.44466217531} Si2 2 0.0 1
14 {} {0.0979691634076 0.306842168317 0.193031603519} Si3 3 0.0 1
14 {} {0.098218973495 0.383026568821 0.317958354609} Si4 4 0.0 1
14 {} {0.854700986092 0.541006533477 0.435475013993} Si5 5 0.0 1
14 {} {0.103577568992 0.537280592749 0.308317746058} Si6 6 0.0 1
14 {} {0.848941482036 0.458176177901 0.0652521090965} Si7 7 0.0 1
14 {} {0.84454241013 0.229072569804 0.442028488071} Si8 8 0.0 1
14 {} {0.0993202373511 0.458255445387 0.192910565732} Si9 9 0.0 1
14 {} {0.094491353023 0.228384865283 0.314162858074} Si10 10 0.0 1
8 {} {0.361289475238 0.593513994682 0.518751526723} O1 11 0.0 1
14 {} {0.338429832186 0.657009220272 0.524516340069} Si11 12 0.0 1
8 {} {0.111668947793 0.589594389514 0.212216574703} O2 13 0.0 1
1 {} {0.0118726116287 0.59326675491 0.151852823765} H1 14 0.0 1
8 {} {0.333630788207 0.17770740895 0.541377947234} O3 15 0.0 1
1 {} {0.932845414178 0.174656627958 0.601825695773} H2 16 0.0 1
8 {} {0.0834051560709 0.17671602859 0.215999260703} O4 17 0.0 1
1 {} {0.182460628874 0.173235155248 0.155852336305} H3 18 0.0 1
14 {} {0.848294700488 0.307495960273 0.56441900976} Si12 19 0.0 1
14 {} {0.849150358571 0.383334297107 0.938988097286} Si13 20 0.0 1
14 {} {0.0982613974214 0.307760569546 0.693477851073} Si14 21 0.0 1
14 {} {0.0992180832004 0.385763319317 0.812227526798} Si15 22 0.0 1
14 {} {0.848812969334 0.536965563604 0.948806259272} Si16 23 0.0 1
14 {} {0.0986796136054 0.54118350088 0.823088255815} Si17 24 0.0 1
14 {} {0.849931623211 0.46396350359 0.56242956046} Si18 25 0.0 1
14 {} {0.844597681022 0.228314225399 0.94267121377} Si19 26 0.0 1
14 {} {0.0988675414144 0.464513475067 0.692969056428} Si20 27 0.0 1
14 {} {0.0946039553697 0.229141877405 0.814992719549} Si21 28 0.0 1
8 {} {0.361647515807 0.588693282837 0.0463050989225} O5 29 0.0 1
1 {} {0.261690734303 0.593316562183 0.106079815243} H4 30 0.0 1
8 {} {0.120004919793 0.597395471812 0.747263461514} O6 31 0.0 1
1 {} {0.0250337658836 0.622786139879 0.735834658681} H5 32 0.0 1
8 {} {0.333461648514 0.176686618583 0.0410951023325} O7 33 0.0 1
1 {} {0.932596829897 0.173319680174 0.101352544091} H6 34 0.0 1
8 {} {0.0836593942601 0.178214680426 0.714772293094} O8 35 0.0 1
1 {} {0.183053963543 0.174797289645 0.654736096995} H7 36 0.0 1
14 {} {0.347962058432 0.306858511376 0.0632704673075} Si22 37 0.0 1
14 {} {0.34869821354 0.384843435747 0.444241035731} Si23 38 0.0 1
14 {} {0.598036500962 0.306842190189 0.192879103973} Si24 39 0.0 1
14 {} {0.598838540888 0.382983283639 0.317793428921} Si25 40 0.0 1
14 {} {0.354993787017 0.539791933053 0.43392823007} Si26 41 0.0 1
14 {} {0.605467923128 0.537700660647 0.308262965949} Si27 42 0.0 1
14 {} {0.349817502785 0.458099915864 0.0660646065006} Si28 43 0.0 1
14 {} {0.344607474486 0.228915672485 0.441937561543} Si29 44 0.0 1
14 {} {0.600038762101 0.458438368969 0.193630035209} Si30 45 0.0 1
14 {} {0.594574828913 0.228394175098 0.314021309434} Si31 46 0.0 1
8 {} {0.847471042346 0.595155960579 0.521413401091} O9 47 0.0 1
1 {} {0.942497646539 0.621048834021 0.520613659253} H8 48 0.0 1
8 {} {0.61396738168 0.589312174005 0.210627087972} O10 49 0.0 1
1 {} {0.512920668291 0.593305270865 0.151272305747} H9 50 0.0 1
8 {} {0.833542472833 0.177934456386 0.541648846746} O11 51 0.0 1
1 {} {0.432820208447 0.174414274097 0.601618372744} H10 52 0.0 1
8 {} {0.58363497224 0.176709153826 0.215895089745} O12 53 0.0 1
1 {} {0.682604814368 0.173252302771 0.155659793311} H11 54 0.0 1
14 {} {0.348124505021 0.307302728515 0.564407589861} Si32 55 0.0 1
14 {} {0.348988446731 0.383373265361 0.939352430129} Si33 56 0.0 1
14 {} {0.59821157211 0.307641206158 0.693311148678} Si34 57 0.0 1
14 {} {0.599039444867 0.385554038985 0.812408020694} Si35 58 0.0 1
14 {} {0.348132584833 0.536630558484 0.950104674838} Si36 59 0.0 1
14 {} {0.596910076098 0.539594429485 0.823740536945} Si37 60 0.0 1
14 {} {0.349445021106 0.463527681654 0.563226850362} Si38 61 0.0 1
14 {} {0.344493697643 0.228292255732 0.942763971909} Si39 62 0.0 1
14 {} {0.599909937817 0.464052347144 0.692562567511} Si40 63 0.0 1
14 {} {0.594526368361 0.229075483924 0.815044522619} Si41 64 0.0 1
8 {} {0.862118865547 0.589306543906 0.0444849747474} O13 65 0.0 1
1 {} {0.762251283654 0.593450614003 0.104726680375} H12 66 0.0 1
8 {} {0.592254885597 0.594424910591 0.74253886752} O14 67 0.0 1
14 {} {0.60197264159 0.658563723566 0.741938196998} Si42 68 0.0 1
8 {} {0.833653472971 0.176735940764 0.0410670140827} O15 69 0.0 1
1 {} {0.432509036138 0.173233232441 0.101265123815} H13 70 0.0 1
8 {} {0.583543399768 0.17812768875 0.714889317997} O16 71 0.0 1
1 {} {0.6829237832 0.174791876561 0.654793736805} H14 72 0.0 1
7 {} {0.463569390285 0.683402005624 0.636061045903} N 73 0.0 1
1 {} {0.456398490844 0.72424156083 0.639769938181} H16 74 0.0 1
9 {} {0.805409110633 0.673631067352 0.721422141008} F4 75 0.0 1
9 {} {0.377632948014 0.679852443005 0.388972068386} F5 76 0.0 1
9 {} {0.559109319175 0.681033121811 0.876633629838} F3 77 0.0 1
9 {} {0.133551533012 0.669597988522 0.545458848549} F1 78 0.0 1
9 {} {0.432509083288 0.79245422673 0.660640504952} F2 79 0.0 1
9 {} {0.570948071725 0.779179163923 0.546964062985} 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