iterations/neb0_image06_iter73.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 {} {0.849309001317 0.307855806508 0.0636524731729} Si1 1 0.0 1
14 {} {0.849733492758 0.385077650175 0.444235673762} Si2 2 0.0 1
14 {} {0.0993129599547 0.307595484649 0.19250254671} Si3 3 0.0 1
14 {} {0.099021930037 0.383614540182 0.318848924971} Si4 4 0.0 1
14 {} {0.856449053968 0.539661038439 0.436807973383} Si5 5 0.0 1
14 {} {0.102651427921 0.537030475476 0.307306176236} Si6 6 0.0 1
14 {} {0.851106554457 0.459255265403 0.0639149606372} Si7 7 0.0 1
14 {} {0.845472053959 0.229807187828 0.442014583321} Si8 8 0.0 1
14 {} {0.0992680953763 0.45844730489 0.191417418164} Si9 9 0.0 1
14 {} {0.095302096142 0.229185790946 0.314168294805} Si10 10 0.0 1
8 {} {0.347175557899 0.59361224339 0.514363635338} O1 11 0.0 1
14 {} {0.319174485756 0.655837318999 0.52141849194} Si11 12 0.0 1
8 {} {0.110132927424 0.59001100091 0.212375526341} O2 13 0.0 1
1 {} {0.0113482726119 0.593354369373 0.151088064371} H1 14 0.0 1
8 {} {0.334719949833 0.178455204504 0.540767293013} O3 15 0.0 1
1 {} {0.933611652343 0.175316287477 0.601322847556} H2 16 0.0 1
8 {} {0.0844739458047 0.177377392583 0.216208798466} O4 17 0.0 1
1 {} {0.183267187362 0.173970127833 0.155878603706} H3 18 0.0 1
14 {} {0.849693961662 0.307968257259 0.565610869011} Si12 19 0.0 1
14 {} {0.850233223904 0.384180234537 0.937680489537} Si13 20 0.0 1
14 {} {0.099708623299 0.309158166456 0.693392293689} Si14 21 0.0 1
14 {} {0.100067154384 0.38733518206 0.812906877902} Si15 22 0.0 1
14 {} {0.852388841191 0.538406632198 0.947839204655} Si16 23 0.0 1
14 {} {0.107683952584 0.541327243509 0.828072770746} Si17 24 0.0 1
14 {} {0.850923981385 0.463436607932 0.564478057343} Si18 25 0.0 1
14 {} {0.84556351161 0.229177554677 0.942437530317} Si19 26 0.0 1
14 {} {0.0996786559794 0.466224969778 0.69325668908} Si20 27 0.0 1
14 {} {0.0957607677234 0.230288718015 0.81506613478} Si21 28 0.0 1
8 {} {0.365815327264 0.589154979844 0.0480417930527} O5 29 0.0 1
1 {} {0.263988914843 0.593868798523 0.105893116991} H4 30 0.0 1
8 {} {0.140255241695 0.600103158066 0.76225839607} O6 31 0.0 1
1 {} {0.0428279159276 0.618705188547 0.725322801987} H5 32 0.0 1
8 {} {0.334567534493 0.177383563385 0.0409226742954} O7 33 0.0 1
1 {} {0.933464894537 0.174060737383 0.101050819932} H6 34 0.0 1
8 {} {0.0847993805817 0.179438170162 0.714448313856} O8 35 0.0 1
1 {} {0.184105504938 0.175916757181 0.654410312851} H7 36 0.0 1
14 {} {0.349295055745 0.307616329315 0.0636740094178} Si22 37 0.0 1
14 {} {0.349516707367 0.3854128689 0.443311927935} Si23 38 0.0 1
14 {} {0.599248348866 0.307967408977 0.192657533555} Si24 39 0.0 1
14 {} {0.600394454954 0.384071597762 0.319030911532} Si25 40 0.0 1
14 {} {0.353679850384 0.537831908245 0.430007728007} Si26 41 0.0 1
14 {} {0.607640623606 0.538277004978 0.309406996229} Si27 42 0.0 1
14 {} {0.352341095683 0.457855782884 0.069374856573} Si28 43 0.0 1
14 {} {0.345272121535 0.229895312689 0.441788397158} Si29 44 0.0 1
14 {} {0.604032178724 0.459128381519 0.192572288408} Si30 45 0.0 1
14 {} {0.595421931556 0.229439662846 0.314213292676} Si31 46 0.0 1
8 {} {0.858379808219 0.591337128993 0.533602752768} O9 47 0.0 1
1 {} {0.930455838518 0.622043174384 0.513961819817} H8 48 0.0 1
8 {} {0.61388294419 0.590955746534 0.213992491582} O10 49 0.0 1
1 {} {0.513548263635 0.59378176705 0.153424758249} H9 50 0.0 1
8 {} {0.834586896876 0.178330339017 0.540921407522} O11 51 0.0 1
1 {} {0.433868445663 0.175103672088 0.600916686229} H10 52 0.0 1
8 {} {0.584775722893 0.17767449755 0.216079084717} O12 53 0.0 1
1 {} {0.683563293187 0.174296208639 0.155728643731} H11 54 0.0 1
14 {} {0.348958352811 0.308143262302 0.564974564158} Si32 55 0.0 1
14 {} {0.34954503665 0.384091157908 0.938598758554} Si33 56 0.0 1
14 {} {0.598992024347 0.30840459449 0.692690414473} Si34 57 0.0 1
14 {} {0.599576818855 0.386129709371 0.813580932332} Si35 58 0.0 1
14 {} {0.354898652596 0.536081734707 0.953725423712} Si36 59 0.0 1
14 {} {0.600170582889 0.539038959715 0.824752896253} Si37 60 0.0 1
14 {} {0.349032041049 0.463744303121 0.56482218439} Si38 61 0.0 1
14 {} {0.345601720029 0.229036780206 0.942572390631} Si39 62 0.0 1
14 {} {0.600168271636 0.464267678265 0.691273663966} Si40 63 0.0 1
14 {} {0.595431319355 0.229785024668 0.814958309268} Si41 64 0.0 1
8 {} {0.859924425838 0.590797205063 0.0443550348555} O13 65 0.0 1
1 {} {0.760896388705 0.594207930509 0.105426461942} H12 66 0.0 1
8 {} {0.591357660955 0.595687544578 0.743134545934} O14 67 0.0 1
14 {} {0.60030384266 0.658873284566 0.738612093144} Si42 68 0.0 1
8 {} {0.834719405877 0.177460261081 0.0406677368843} O15 69 0.0 1
1 {} {0.433403972119 0.174124450738 0.101274871791} H13 70 0.0 1
8 {} {0.584784983609 0.178772985918 0.714750990442} O16 71 0.0 1
1 {} {0.683939367748 0.175498474544 0.654494713968} H14 72 0.0 1
7 {} {0.48038784922 0.686443234357 0.613438057142} N 73 0.0 1
1 {} {0.429470098146 0.756076451794 0.656725995076} H16 74 0.0 1
9 {} {0.795448819207 0.678688461767 0.718883857391} F4 75 0.0 1
9 {} {0.322706990052 0.68256038858 0.388993083372} F5 76 0.0 1
9 {} {0.526176652196 0.684224013585 0.862022817558} F3 77 0.0 1
9 {} {0.128641487044 0.669244486669 0.574865619197} F1 78 0.0 1
9 {} {0.425225837539 0.793850338712 0.669268211542} F2 79 0.0 1
9 {} {0.613318507604 0.696583349232 0.51934063423} 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