iterations/neb0_image06_iter36.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 {} {0.848979994309 0.307575052686 0.0631383348756} Si1 1 0.0 1
14 {} {0.849544203861 0.385192469917 0.444046008865} Si2 2 0.0 1
14 {} {0.0989133136633 0.307321890265 0.192338220401} Si3 3 0.0 1
14 {} {0.0988925767449 0.383468578116 0.31798891669} Si4 4 0.0 1
14 {} {0.85667502168 0.541050247377 0.436486230129} Si5 5 0.0 1
14 {} {0.103316013678 0.537588720634 0.307416552368} Si6 6 0.0 1
14 {} {0.848478989392 0.458851924136 0.0663325365044} Si7 7 0.0 1
14 {} {0.845326177556 0.229688112457 0.441952281147} Si8 8 0.0 1
14 {} {0.0995759190398 0.458586511993 0.191617278785} Si9 9 0.0 1
14 {} {0.0951503556543 0.228935394215 0.314048163314} Si10 10 0.0 1
8 {} {0.356726527675 0.594481841864 0.517734084014} O1 11 0.0 1
14 {} {0.320131978004 0.65626694594 0.521432314285} Si11 12 0.0 1
8 {} {0.111798435374 0.589981373218 0.210987043887} O2 13 0.0 1
1 {} {0.012395559333 0.593444274455 0.150090669465} H1 14 0.0 1
8 {} {0.334400627412 0.17796688822 0.540705405332} O3 15 0.0 1
1 {} {0.933379544047 0.175161786677 0.601327046557} H2 16 0.0 1
8 {} {0.0840682825143 0.177121498595 0.216019109399} O4 17 0.0 1
1 {} {0.183075610688 0.173755360616 0.155817628187} H3 18 0.0 1
14 {} {0.849378000384 0.307930589684 0.565189014188} Si12 19 0.0 1
14 {} {0.849329773096 0.384215830268 0.938736121768} Si13 20 0.0 1
14 {} {0.0991636246712 0.308779013331 0.693766275789} Si14 21 0.0 1
14 {} {0.0999489299225 0.387129002733 0.813463759945} Si15 22 0.0 1
14 {} {0.850220547071 0.537322384244 0.948414074106} Si16 23 0.0 1
14 {} {0.100858550768 0.541760970702 0.825125598344} Si17 24 0.0 1
14 {} {0.850865362558 0.464043515873 0.562268450199} Si18 25 0.0 1
14 {} {0.845352528801 0.228929332776 0.942414559079} Si19 26 0.0 1
14 {} {0.0997453707532 0.4660793328 0.69164082271} Si20 27 0.0 1
14 {} {0.0954899250561 0.229944789324 0.815136261783} Si21 28 0.0 1
8 {} {0.364267709256 0.589175367666 0.0464075291626} O5 29 0.0 1
1 {} {0.263406248227 0.59357957531 0.105482809462} H4 30 0.0 1
8 {} {0.136925371983 0.602781416963 0.771131683754} O6 31 0.0 1
1 {} {0.057202733492 0.622710062873 0.716418524833} H5 32 0.0 1
8 {} {0.334215147369 0.177259089383 0.0410158557832} O7 33 0.0 1
1 {} {0.933297162216 0.173886275082 0.101133053175} H6 34 0.0 1
8 {} {0.0844146356726 0.179165140122 0.714255888885} O8 35 0.0 1
1 {} {0.183905171205 0.175652445999 0.654339438473} H7 36 0.0 1
14 {} {0.349070571388 0.307567356996 0.0632488425391} Si22 37 0.0 1
14 {} {0.349420501196 0.385157727938 0.443343978734} Si23 38 0.0 1
14 {} {0.59907246173 0.307682149691 0.192358230856} Si24 39 0.0 1
14 {} {0.600026972325 0.383639049938 0.318587277689} Si25 40 0.0 1
14 {} {0.354427479473 0.539363319868 0.431539457615} Si26 41 0.0 1
14 {} {0.606818810664 0.539409536743 0.310333737314} Si27 42 0.0 1
14 {} {0.351972731796 0.458794140979 0.0681326257842} Si28 43 0.0 1
14 {} {0.345181115823 0.229460326452 0.441768857686} Si29 44 0.0 1
14 {} {0.601371940224 0.459683790897 0.195285748189} Si30 45 0.0 1
14 {} {0.595321514096 0.229283685025 0.314099012497} Si31 46 0.0 1
8 {} {0.858105668867 0.592936110278 0.53288688529} O9 47 0.0 1
1 {} {0.94452945547 0.621099614356 0.523253143848} H8 48 0.0 1
8 {} {0.613905528189 0.591191788009 0.212473288118} O10 49 0.0 1
1 {} {0.513865701568 0.593972980069 0.151609382758} H9 50 0.0 1
8 {} {0.834171288619 0.178266387579 0.541063154745} O11 51 0.0 1
1 {} {0.433496591394 0.174729482455 0.600989131687} H10 52 0.0 1
8 {} {0.584452975393 0.177512572057 0.215947777567} O12 53 0.0 1
1 {} {0.683405022947 0.174085475461 0.155717233693} H11 54 0.0 1
14 {} {0.34876988132 0.307783544754 0.56498224702} Si32 55 0.0 1
14 {} {0.350256375204 0.384376353162 0.93941141034} Si33 56 0.0 1
14 {} {0.599005372117 0.308298119199 0.693139889074} Si34 57 0.0 1
14 {} {0.599658808113 0.386339555335 0.812759659303} Si35 58 0.0 1
14 {} {0.348695244252 0.536648930567 0.950910763585} Si36 59 0.0 1
14 {} {0.597619917577 0.539328062705 0.824879498262} Si37 60 0.0 1
14 {} {0.350242843266 0.46405718463 0.563264593416} Si38 61 0.0 1
14 {} {0.345436398253 0.228914905571 0.942577485839} Si39 62 0.0 1
14 {} {0.600956814424 0.464620696687 0.691098867321} Si40 63 0.0 1
14 {} {0.595316992952 0.229630599907 0.814977361051} Si41 64 0.0 1
8 {} {0.861875775713 0.589959854575 0.0439490595242} O13 65 0.0 1
1 {} {0.762735750036 0.593927715063 0.104674467192} H12 66 0.0 1
8 {} {0.594156222568 0.595895441296 0.743689180381} O14 67 0.0 1
14 {} {0.603975665236 0.658796064049 0.741232494712} Si42 68 0.0 1
8 {} {0.834347858182 0.177289047029 0.0408789608601} O15 69 0.0 1
1 {} {0.433233350331 0.173953283444 0.101231140769} H13 70 0.0 1
8 {} {0.584274797966 0.178675582226 0.714574750856} O16 71 0.0 1
1 {} {0.683620942426 0.175395569661 0.65445096885} H14 72 0.0 1
7 {} {0.471299581679 0.687250761709 0.62033567613} N 73 0.0 1
1 {} {0.434805416056 0.752045424105 0.654051360047} H16 74 0.0 1
9 {} {0.797233938301 0.679187551824 0.719013871068} F4 75 0.0 1
9 {} {0.312316050576 0.677687802449 0.384141254999} F5 76 0.0 1
9 {} {0.54507852503 0.681404586971 0.871230149221} F3 77 0.0 1
9 {} {0.127723743761 0.668845880984 0.572036403265} F1 78 0.0 1
9 {} {0.431884745871 0.7894130947 0.664903509414} F2 79 0.0 1
9 {} {0.584089426126 0.704090196665 0.51740099878} 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
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@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