iterations/neb0_image06_iter42.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 {} {0.849192103173 0.307654317593 0.0639351129764} Si1 1 0.0 1
14 {} {0.850094236236 0.38513461541 0.443426115033} Si2 2 0.0 1
14 {} {0.0991372202956 0.307498379177 0.191753169532} Si3 3 0.0 1
14 {} {0.0992058427199 0.383631568913 0.318795727661} Si4 4 0.0 1
14 {} {0.855947662645 0.540220281953 0.436698450099} Si5 5 0.0 1
14 {} {0.10309823469 0.537762615832 0.307737811938} Si6 6 0.0 1
14 {} {0.850818893538 0.458952072621 0.0662594927262} Si7 7 0.0 1
14 {} {0.845335843382 0.229710593254 0.441843907092} Si8 8 0.0 1
14 {} {0.100223936016 0.458751137554 0.191710176826} Si9 9 0.0 1
14 {} {0.0951757252022 0.22896719047 0.314198642797} Si10 10 0.0 1
8 {} {0.360095318945 0.592072249342 0.519155111261} O1 11 0.0 1
14 {} {0.313277518393 0.654999380378 0.519697578357} Si11 12 0.0 1
8 {} {0.111164212155 0.590255936374 0.212073705817} O2 13 0.0 1
1 {} {0.0119458003222 0.592954505713 0.150315939806} H1 14 0.0 1
8 {} {0.334634793751 0.178093182313 0.540520181068} O3 15 0.0 1
1 {} {0.933519225157 0.175300997282 0.601362291222} H2 16 0.0 1
8 {} {0.0842512476011 0.177106308791 0.216239686217} O4 17 0.0 1
1 {} {0.183188214351 0.173887784231 0.155738288171} H3 18 0.0 1
14 {} {0.849399962167 0.308004770814 0.56600198602} Si12 19 0.0 1
14 {} {0.849472971987 0.384114640688 0.937693062534} Si13 20 0.0 1
14 {} {0.099454525781 0.309026222467 0.692942742856} Si14 21 0.0 1
14 {} {0.100165294207 0.387570496116 0.814061928722} Si15 22 0.0 1
14 {} {0.849571247674 0.537906694786 0.947606743837} Si16 23 0.0 1
14 {} {0.105231697683 0.542486356279 0.826752365011} Si17 24 0.0 1
14 {} {0.851032299314 0.463724604137 0.564733238099} Si18 25 0.0 1
14 {} {0.845292258513 0.228965722931 0.9422807073} Si19 26 0.0 1
14 {} {0.0997148905144 0.466895842394 0.691510622869} Si20 27 0.0 1
14 {} {0.0955500904924 0.229951337159 0.815386319624} Si21 28 0.0 1
8 {} {0.364691422961 0.58914200591 0.0461790899803} O5 29 0.0 1
1 {} {0.264294481756 0.593625812882 0.105270425913} H4 30 0.0 1
8 {} {0.145794376177 0.604287386235 0.765501041711} O6 31 0.0 1
1 {} {0.0507762218358 0.617491705704 0.724143927534} H5 32 0.0 1
8 {} {0.334383573511 0.177255230352 0.0408302102196} O7 33 0.0 1
1 {} {0.933420070119 0.174003287675 0.101148051812} H6 34 0.0 1
8 {} {0.0845965223432 0.179151577939 0.714455563383} O8 35 0.0 1
1 {} {0.1840307017 0.175783214371 0.65424899611} H7 36 0.0 1
14 {} {0.349190984253 0.307699824243 0.063973020822} Si22 37 0.0 1
14 {} {0.348734848602 0.385975783945 0.443138090404} Si23 38 0.0 1
14 {} {0.599120012757 0.307694191691 0.191766491697} Si24 39 0.0 1
14 {} {0.599837901053 0.383862166107 0.319399422019} Si25 40 0.0 1
14 {} {0.355434829805 0.536806737697 0.427812080905} Si26 41 0.0 1
14 {} {0.608221020243 0.538520958789 0.30841195589} Si27 42 0.0 1
14 {} {0.351192379232 0.458394631923 0.069224370322} Si28 43 0.0 1
14 {} {0.345274112967 0.229625834429 0.441586428739} Si29 44 0.0 1
14 {} {0.601830080725 0.459319917461 0.192784241537} Si30 45 0.0 1
14 {} {0.595388470222 0.22927832833 0.314301391381} Si31 46 0.0 1
8 {} {0.857229836991 0.59239901952 0.533583905479} O9 47 0.0 1
1 {} {0.937456568693 0.620922594425 0.517102944148} H8 48 0.0 1
8 {} {0.613495053144 0.591656923181 0.214130313587} O10 49 0.0 1
1 {} {0.513369353265 0.593449933348 0.152968440259} H9 50 0.0 1
8 {} {0.83435058821 0.178228841956 0.54082440847} O11 51 0.0 1
1 {} {0.433764288206 0.174919918811 0.601001602098} H10 52 0.0 1
8 {} {0.584606614902 0.177520175716 0.216136473667} O12 53 0.0 1
1 {} {0.683522577729 0.174252366434 0.155661396442} H11 54 0.0 1
14 {} {0.349011137329 0.308271414218 0.56549192645} Si32 55 0.0 1
14 {} {0.350058852311 0.38436649432 0.938559772458} Si33 56 0.0 1
14 {} {0.599086216229 0.30841063631 0.692438718743} Si34 57 0.0 1
14 {} {0.599331260989 0.386256852235 0.814163766638} Si35 58 0.0 1
14 {} {0.349388597651 0.53624458585 0.952030309507} Si36 59 0.0 1
14 {} {0.596453938163 0.53838750458 0.82633551308} Si37 60 0.0 1
14 {} {0.349411695682 0.464725277624 0.56497949707} Si38 61 0.0 1
14 {} {0.345580542409 0.22893003456 0.942404767927} Si39 62 0.0 1
14 {} {0.60023110084 0.46438607442 0.689447340567} Si40 63 0.0 1
14 {} {0.595334442929 0.229648065655 0.815074088143} Si41 64 0.0 1
8 {} {0.860664660778 0.590480980849 0.0441925561076} O13 65 0.0 1
1 {} {0.761586084 0.594080614681 0.105123644334} H12 66 0.0 1
8 {} {0.593675835114 0.594286040096 0.742754180351} O14 67 0.0 1
14 {} {0.602039757655 0.658697712836 0.738194159376} Si42 68 0.0 1
8 {} {0.834521971641 0.177287414713 0.0406537819269} O15 69 0.0 1
1 {} {0.43330144354 0.174083685868 0.101323096386} H13 70 0.0 1
8 {} {0.58452014761 0.178638242068 0.714780053047} O16 71 0.0 1
1 {} {0.683795781605 0.175483948266 0.654370159611} H14 72 0.0 1
7 {} {0.477658869743 0.688936751724 0.611241668089} N 73 0.0 1
1 {} {0.428396922412 0.753995422155 0.65896966512} H16 74 0.0 1
9 {} {0.796750500342 0.680501823794 0.714868384673} F4 75 0.0 1
9 {} {0.310013886436 0.681164142907 0.384132759257} F5 76 0.0 1
9 {} {0.536625950139 0.683424330604 0.865056324792} F3 77 0.0 1
9 {} {0.123656484622 0.67060598595 0.574568287348} F1 78 0.0 1
9 {} {0.429161849217 0.794056365762 0.667303622814} F2 79 0.0 1
9 {} {0.60658664402 0.696215711517 0.529777862836} 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