iterations/neb0_image03_iter68.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848482331275 0.307283662625 0.0630626827254} Si1 1 0.0 1
14 {} {0.848799091225 0.385278523733 0.444903489182} Si2 2 0.0 1
14 {} {0.0984666063795 0.307131658356 0.193211018574} Si3 3 0.0 1
14 {} {0.0985413953893 0.383374691475 0.318169989347} Si4 4 0.0 1
14 {} {0.856108242452 0.540932493028 0.436960828767} Si5 5 0.0 1
14 {} {0.103446191372 0.537472210096 0.307477457555} Si6 6 0.0 1
14 {} {0.85069227287 0.458955373881 0.0645618877906} Si7 7 0.0 1
14 {} {0.845274300354 0.22935919439 0.442144753989} Si8 8 0.0 1
14 {} {0.0994941972959 0.458431903361 0.193056716999} Si9 9 0.0 1
14 {} {0.0951741957281 0.228621084582 0.314046431131} Si10 10 0.0 1
8 {} {0.353793889567 0.593139170298 0.52255821654} O1 11 0.0 1
14 {} {0.331437231015 0.657407325342 0.528622481111} Si11 12 0.0 1
8 {} {0.110724021944 0.589772266306 0.211901187076} O2 13 0.0 1
1 {} {0.0110617415753 0.593403204278 0.15133894299} H1 14 0.0 1
8 {} {0.33427320901 0.178053592156 0.541116827861} O3 15 0.0 1
1 {} {0.933314690126 0.174771236449 0.601503557461} H2 16 0.0 1
8 {} {0.083996730806 0.176912783431 0.216074656023} O4 17 0.0 1
1 {} {0.182877432825 0.173350290033 0.155859817164} H3 18 0.0 1
14 {} {0.84901243072 0.307748018137 0.564650308838} Si12 19 0.0 1
14 {} {0.849538194308 0.383952436905 0.939049305506} Si13 20 0.0 1
14 {} {0.0991150146615 0.308396725122 0.693857295637} Si14 21 0.0 1
14 {} {0.0994058338785 0.38658260025 0.812261447015} Si15 22 0.0 1
14 {} {0.851208296842 0.537855588727 0.949256736242} Si16 23 0.0 1
14 {} {0.102398732105 0.54163561746 0.824948789315} Si17 24 0.0 1
14 {} {0.84998445897 0.463931403665 0.562958400987} Si18 25 0.0 1
14 {} {0.84522187437 0.228544516957 0.942553970804} Si19 26 0.0 1
14 {} {0.0990617501061 0.465301466965 0.693461142347} Si20 27 0.0 1
14 {} {0.0953529493403 0.229511579623 0.814748134798} Si21 28 0.0 1
8 {} {0.363085719991 0.588801567397 0.0477850329989} O5 29 0.0 1
1 {} {0.26228979622 0.593912493535 0.106496591988} H4 30 0.0 1
8 {} {0.125170051665 0.598685654634 0.754117733498} O6 31 0.0 1
1 {} {0.0259168287116 0.622171470863 0.736475346886} H5 32 0.0 1
8 {} {0.334130216471 0.176900098597 0.0410203889011} O7 33 0.0 1
1 {} {0.933042013724 0.173439394678 0.101154239908} H6 34 0.0 1
8 {} {0.0843324036996 0.178601691749 0.714568141993} O8 35 0.0 1
1 {} {0.183630300924 0.175039064998 0.654531172046} H7 36 0.0 1
14 {} {0.348328751492 0.307067283182 0.0630374389431} Si22 37 0.0 1
14 {} {0.348872749939 0.385401949175 0.444421824771} Si23 38 0.0 1
14 {} {0.598311814381 0.307276660004 0.193268040112} Si24 39 0.0 1
14 {} {0.599160944326 0.383707302979 0.317908360472} Si25 40 0.0 1
14 {} {0.353874068743 0.54008353553 0.434639606469} Si26 41 0.0 1
14 {} {0.606361188096 0.538340748591 0.30886705692} Si27 42 0.0 1
14 {} {0.350719870142 0.457931671307 0.0673793107524} Si28 43 0.0 1
14 {} {0.345211612515 0.229352087883 0.442009759806} Si29 44 0.0 1
14 {} {0.602146522623 0.45902917038 0.193360171405} Si30 45 0.0 1
14 {} {0.595212936646 0.22868076364 0.314076600124} Si31 46 0.0 1
8 {} {0.853918512243 0.593269891161 0.52767377008} O9 47 0.0 1
1 {} {0.937735848722 0.622451022865 0.517771888541} H8 48 0.0 1
8 {} {0.614404432118 0.59018759053 0.212186948901} O10 49 0.0 1
1 {} {0.51314680027 0.594100801185 0.152974641497} H9 50 0.0 1
8 {} {0.834121976818 0.178085308926 0.541318605173} O11 51 0.0 1
1 {} {0.433451431525 0.174546585732 0.601228001983} H10 52 0.0 1
8 {} {0.584278776723 0.176996050029 0.216011482914} O12 53 0.0 1
1 {} {0.683145170169 0.173512526467 0.15573277643} H11 54 0.0 1
14 {} {0.348671592825 0.307832430662 0.564196399723} Si32 55 0.0 1
14 {} {0.349147797352 0.383677820088 0.939341382436} Si33 56 0.0 1
14 {} {0.598623934451 0.307912091464 0.693425072607} Si34 57 0.0 1
14 {} {0.599254716041 0.385766732095 0.812527015244} Si35 58 0.0 1
14 {} {0.351289622259 0.536513423417 0.952534358435} Si36 59 0.0 1
14 {} {0.598943642751 0.539548306349 0.824369544944} Si37 60 0.0 1
14 {} {0.34888531391 0.463786637985 0.563370538218} Si38 61 0.0 1
14 {} {0.34518003249 0.228462913214 0.94266029672} Si39 62 0.0 1
14 {} {0.599423650162 0.464056573546 0.692701118042} Si40 63 0.0 1
14 {} {0.595111018443 0.229274865005 0.814733014712} Si41 64 0.0 1
8 {} {0.861788689957 0.590121955896 0.0448999517276} O13 65 0.0 1
1 {} {0.761496870704 0.594313720888 0.104743601497} H12 66 0.0 1
8 {} {0.593484142654 0.594397055596 0.743493211579} O14 67 0.0 1
14 {} {0.596945399291 0.65892111533 0.743223259448} Si42 68 0.0 1
8 {} {0.834153001531 0.176963523608 0.0409115910837} O15 69 0.0 1
1 {} {0.43302908157 0.173439613406 0.101269595863} H13 70 0.0 1
8 {} {0.584265002674 0.178291480293 0.714760590308} O16 71 0.0 1
1 {} {0.68352093857 0.174903919026 0.654620381036} H14 72 0.0 1
7 {} {0.447780974128 0.683490503504 0.644770431331} N 73 0.0 1
1 {} {0.437663187227 0.725411915765 0.650493343697} H16 74 0.0 1
9 {} {0.797477706063 0.674804389355 0.717730371019} F4 75 0.0 1
9 {} {0.36682021841 0.679724339405 0.392994274781} F5 76 0.0 1
9 {} {0.560310630672 0.679213195889 0.880494326201} F3 77 0.0 1
9 {} {0.123790143152 0.667730162946 0.545875285559} F1 78 0.0 1
9 {} {0.456792541552 0.786318611459 0.63697045123} F2 79 0.0 1
9 {} {0.58193466478 0.764874016525 0.512810557121} 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
@data
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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