iterations/neb0_image04_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848311994117 0.307115858415 0.0629631485764} Si1 1 0.0 1
14 {} {0.848734676009 0.385117682716 0.444576758232} Si2 2 0.0 1
14 {} {0.0982732861134 0.307001936356 0.192986344327} Si3 3 0.0 1
14 {} {0.0984774356809 0.38313459317 0.317905776272} Si4 4 0.0 1
14 {} {0.855488800633 0.541266434298 0.436823365277} Si5 5 0.0 1
14 {} {0.104037526936 0.537490475546 0.307504511705} Si6 6 0.0 1
14 {} {0.849097836026 0.458397615183 0.0651534417713} Si7 7 0.0 1
14 {} {0.844948727306 0.229297654761 0.442202793425} Si8 8 0.0 1
14 {} {0.0994899662929 0.458350667547 0.192949796095} Si9 9 0.0 1
14 {} {0.0948269813278 0.228548527691 0.313904768973} Si10 10 0.0 1
8 {} {0.357186625092 0.594099904683 0.51891616762} O1 11 0.0 1
14 {} {0.334581755813 0.658604892796 0.525226557296} Si11 12 0.0 1
8 {} {0.11161538469 0.589526015876 0.211526964117} O2 13 0.0 1
1 {} {0.0119819184598 0.593549197097 0.151236205168} H1 14 0.0 1
8 {} {0.333912505717 0.177857007119 0.541204819281} O3 15 0.0 1
1 {} {0.933057937681 0.174728485782 0.601578301001} H2 16 0.0 1
8 {} {0.0836236456751 0.176922125974 0.215921272425} O4 17 0.0 1
1 {} {0.182678517153 0.173309265018 0.155868488643} H3 18 0.0 1
14 {} {0.848717562408 0.307667182385 0.564517017135} Si12 19 0.0 1
14 {} {0.849055381065 0.383569015415 0.938964037791} Si13 20 0.0 1
14 {} {0.0986698845694 0.308091012177 0.693808523101} Si14 21 0.0 1
14 {} {0.0994227560191 0.386245296914 0.812585794033} Si15 22 0.0 1
14 {} {0.849231300625 0.537396626719 0.948870839597} Si16 23 0.0 1
14 {} {0.0999163849011 0.541526254861 0.823152650515} Si17 24 0.0 1
14 {} {0.850024089974 0.464017776886 0.562001989966} Si18 25 0.0 1
14 {} {0.844974846155 0.228499379129 0.942741793433} Si19 26 0.0 1
14 {} {0.099072470293 0.465331246085 0.693423687948} Si20 27 0.0 1
14 {} {0.0950302023184 0.229353332375 0.814844130145} Si21 28 0.0 1
8 {} {0.362422415593 0.588632784944 0.046659616145} O5 29 0.0 1
1 {} {0.262451049191 0.593675176384 0.106027177331} H4 30 0.0 1
8 {} {0.129593898619 0.5992998363 0.753239620962} O6 31 0.0 1
1 {} {0.032775366732 0.622894547687 0.732372262216} H5 32 0.0 1
8 {} {0.333729077306 0.176964176869 0.0411234457724} O7 33 0.0 1
1 {} {0.932860497917 0.173410588666 0.101205583576} H6 34 0.0 1
8 {} {0.0839273077877 0.178592776974 0.714467889489} O8 35 0.0 1
1 {} {0.183389018097 0.174976431515 0.654589118747} H7 36 0.0 1
14 {} {0.348337888954 0.30708553179 0.0630051906392} Si22 37 0.0 1
14 {} {0.348920418012 0.385072001985 0.444207667846} Si23 38 0.0 1
14 {} {0.5983570245 0.307092151903 0.192918053693} Si24 39 0.0 1
14 {} {0.599147038139 0.383120030677 0.317957152239} Si25 40 0.0 1
14 {} {0.354623644498 0.540627471093 0.435039760274} Si26 41 0.0 1
14 {} {0.605498264125 0.538417339236 0.308615238719} Si27 42 0.0 1
14 {} {0.350379641562 0.458284850776 0.0663749339289} Si28 43 0.0 1
14 {} {0.344941598925 0.229066184594 0.442044013158} Si29 44 0.0 1
14 {} {0.60049988407 0.458808030773 0.194511403635} Si30 45 0.0 1
14 {} {0.594972184894 0.228669135639 0.313869625465} Si31 46 0.0 1
8 {} {0.853010417412 0.594064396515 0.525931032374} O9 47 0.0 1
1 {} {0.942606110881 0.621756293892 0.521049757069} H8 48 0.0 1
8 {} {0.614193132081 0.589765408604 0.211086388029} O10 49 0.0 1
1 {} {0.513317532661 0.593885532835 0.151745356604} H9 50 0.0 1
8 {} {0.833767318342 0.178140939707 0.541489839497} O11 51 0.0 1
1 {} {0.433100879416 0.174408678565 0.601340850612} H10 52 0.0 1
8 {} {0.583930825199 0.177058515238 0.215850139845} O12 53 0.0 1
1 {} {0.682898679621 0.173444371257 0.15571821744} H11 54 0.0 1
14 {} {0.348426567333 0.307504056017 0.564338019705} Si32 55 0.0 1
14 {} {0.349497029765 0.383684566799 0.939485979043} Si33 56 0.0 1
14 {} {0.598511984912 0.307875332205 0.69351138073} Si34 57 0.0 1
14 {} {0.599197138516 0.385850949947 0.812315136078} Si35 58 0.0 1
14 {} {0.348122535024 0.536765693541 0.950986424816} Si36 59 0.0 1
14 {} {0.596321636308 0.540518654512 0.822276133554} Si37 60 0.0 1
14 {} {0.349428171093 0.464052190368 0.562528552156} Si38 61 0.0 1
14 {} {0.344971160858 0.228466598598 0.94282297864} Si39 62 0.0 1
14 {} {0.599959325233 0.464404404571 0.692642977557} Si40 63 0.0 1
14 {} {0.594942652429 0.22923349805 0.814795588221} Si41 64 0.0 1
8 {} {0.861764304911 0.589380957625 0.0447078206808} O13 65 0.0 1
1 {} {0.762163625912 0.594038809219 0.104992503276} H12 66 0.0 1
8 {} {0.594553715518 0.595455771853 0.743692069728} O14 67 0.0 1
14 {} {0.601738556144 0.660232014369 0.740132575627} Si42 68 0.0 1
8 {} {0.833882416786 0.17700847647 0.0410622489} O15 69 0.0 1
1 {} {0.432776611445 0.1733859513 0.101195774936} H13 70 0.0 1
8 {} {0.583802991786 0.178376487272 0.714678270551} O16 71 0.0 1
1 {} {0.683193098587 0.174885466195 0.654686862776} H14 72 0.0 1
7 {} {0.464580313807 0.68405428423 0.633195769117} N 73 0.0 1
1 {} {0.437527108204 0.74498117045 0.653543863792} H16 74 0.0 1
9 {} {0.803179893348 0.67472738387 0.720956260535} F4 75 0.0 1
9 {} {0.361799197373 0.678431675168 0.38767793346} F5 76 0.0 1
9 {} {0.556362778955 0.680220731736 0.875959040108} F3 77 0.0 1
9 {} {0.129272009914 0.66855759577 0.55284507717} F1 78 0.0 1
9 {} {0.417698708548 0.782279687971 0.675666940737} F2 79 0.0 1
9 {} {0.594277644325 0.746833251775 0.507755866686} 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