./iterations/neb0_image06_iter21.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 {} {0.848949902874 0.307548024097 0.0629437821474} Si1 1 0.0 1
14 {} {0.849493311861 0.385224142937 0.444491629123} Si2 2 0.0 1
14 {} {0.0988402322888 0.30730978589 0.192483384524} Si3 3 0.0 1
14 {} {0.0988898755433 0.383415539298 0.317616549844} Si4 4 0.0 1
14 {} {0.858104236584 0.541858273848 0.437106523337} Si5 5 0.0 1
14 {} {0.102756341565 0.537450663394 0.306374999785} Si6 6 0.0 1
14 {} {0.847368013593 0.458903692362 0.0664232108356} Si7 7 0.0 1
14 {} {0.845291617734 0.22965906521 0.44201404776} Si8 8 0.0 1
14 {} {0.0993150209748 0.45848075737 0.191892384454} Si9 9 0.0 1
14 {} {0.0951201108042 0.228901339874 0.314004607225} Si10 10 0.0 1
8 {} {0.353376835423 0.594255876385 0.519378454786} O1 11 0.0 1
14 {} {0.326353989015 0.657966243046 0.522369029914} Si11 12 0.0 1
8 {} {0.112079003368 0.589773852169 0.210632572795} O2 13 0.0 1
1 {} {0.0127521526361 0.593689339751 0.15015087123} H1 14 0.0 1
8 {} {0.334290398508 0.177955535835 0.540727960343} O3 15 0.0 1
1 {} {0.933324526972 0.17509561465 0.601328414415} H2 16 0.0 1
8 {} {0.0839913257122 0.177167142062 0.215982417964} O4 17 0.0 1
1 {} {0.183047173019 0.173696631569 0.155837599355} H3 18 0.0 1
14 {} {0.849349175303 0.307949840049 0.564953312859} Si12 19 0.0 1
14 {} {0.849292549872 0.384258841982 0.939180784855} Si13 20 0.0 1
14 {} {0.0990805655036 0.308815779758 0.694064017083} Si14 21 0.0 1
14 {} {0.100013382484 0.387114788095 0.812697799892} Si15 22 0.0 1
14 {} {0.849490831741 0.537144057062 0.948863676152} Si16 23 0.0 1
14 {} {0.0999411152052 0.541977476271 0.824831692875} Si17 24 0.0 1
14 {} {0.850843591633 0.464082873412 0.561529943805} Si18 25 0.0 1
14 {} {0.845349484442 0.228886501183 0.942479346783} Si19 26 0.0 1
14 {} {0.0998896301403 0.465025087307 0.69055808262} Si20 27 0.0 1
14 {} {0.0954486669741 0.229958889405 0.815011921548} Si21 28 0.0 1
8 {} {0.363266913795 0.589140317268 0.0464300511349} O5 29 0.0 1
1 {} {0.262961490091 0.593647169875 0.105875394449} H4 30 0.0 1
8 {} {0.125024405386 0.6019916485 0.77048191058} O6 31 0.0 1
1 {} {0.064965770796 0.624912230774 0.715210277312} H5 32 0.0 1
8 {} {0.334157456768 0.177304403912 0.041065297443} O7 33 0.0 1
1 {} {0.933268304674 0.173841665372 0.101145980988} H6 34 0.0 1
8 {} {0.0843568188936 0.179219002307 0.714236727688} O8 35 0.0 1
1 {} {0.183871765831 0.175602768151 0.654373410057} H7 36 0.0 1
14 {} {0.348974324399 0.307542025401 0.0630593465659} Si22 37 0.0 1
14 {} {0.349557069917 0.384784363459 0.443639963554} Si23 38 0.0 1
14 {} {0.599007771452 0.307712358221 0.192462686914} Si24 39 0.0 1
14 {} {0.60000632496 0.383777820592 0.317977807682} Si25 40 0.0 1
14 {} {0.352531160653 0.539570950992 0.432754134604} Si26 41 0.0 1
14 {} {0.607003250278 0.539739867399 0.310374028718} Si27 42 0.0 1
14 {} {0.352569804551 0.458803954571 0.0680004363251} Si28 43 0.0 1
14 {} {0.34513927636 0.229373250595 0.441832260748} Si29 44 0.0 1
14 {} {0.601144147339 0.459993710101 0.196941262888} Si30 45 0.0 1
14 {} {0.595262226833 0.229218072605 0.314087455394} Si31 46 0.0 1
8 {} {0.859548190623 0.593237094782 0.532330706317} O9 47 0.0 1
1 {} {0.947286872468 0.620956510688 0.526521250159} H8 48 0.0 1
8 {} {0.614183661579 0.59094573196 0.211381887193} O10 49 0.0 1
1 {} {0.514268480982 0.594305683156 0.150777511377} H9 50 0.0 1
8 {} {0.834087276294 0.178318239478 0.541107739329} O11 51 0.0 1
1 {} {0.433373293095 0.174645591359 0.601006096681} H10 52 0.0 1
8 {} {0.584382690732 0.177536670549 0.215907652485} O12 53 0.0 1
1 {} {0.683373654811 0.174009586905 0.155720363326} H11 54 0.0 1
14 {} {0.348643910903 0.30766106451 0.564866990244} Si32 55 0.0 1
14 {} {0.350337950776 0.38433072094 0.939723754702} Si33 56 0.0 1
14 {} {0.598950262824 0.308267448612 0.693268747883} Si34 57 0.0 1
14 {} {0.599716203526 0.386339221822 0.812142150349} Si35 58 0.0 1
14 {} {0.35096085087 0.536903510134 0.950646436616} Si36 59 0.0 1
14 {} {0.59895615707 0.539833780592 0.824653832267} Si37 60 0.0 1
14 {} {0.350742411306 0.463241256673 0.562742065123} Si38 61 0.0 1
14 {} {0.345377225988 0.228889647368 0.942639290342} Si39 62 0.0 1
14 {} {0.60101890663 0.464713155775 0.691172582448} Si40 63 0.0 1
14 {} {0.595297909287 0.229621717261 0.814922677166} Si41 64 0.0 1
8 {} {0.862405749718 0.589786249249 0.04383053863} O13 65 0.0 1
1 {} {0.763417192302 0.593763042208 0.104439286729} H12 66 0.0 1
8 {} {0.592500692102 0.595553648675 0.742695076335} O14 67 0.0 1
14 {} {0.604717028701 0.659499725628 0.743428333747} Si42 68 0.0 1
8 {} {0.834259471858 0.177320906283 0.0409490947461} O15 69 0.0 1
1 {} {0.433240498867 0.173896081918 0.101206722461} H13 70 0.0 1
8 {} {0.584171348962 0.178743107225 0.714541337531} O16 71 0.0 1
1 {} {0.683560339125 0.175363542389 0.654478750374} H14 72 0.0 1
7 {} {0.463546612636 0.685257334174 0.631204821462} N 73 0.0 1
1 {} {0.438178900524 0.749536477469 0.650958676892} H16 74 0.0 1
9 {} {0.800935779818 0.678853425594 0.71961412366} F4 75 0.0 1
9 {} {0.315684791664 0.677235562135 0.382327467865} F5 76 0.0 1
9 {} {0.545707393651 0.681095511737 0.876006063661} F3 77 0.0 1
9 {} {0.125327451036 0.66767577138 0.573324866805} F1 78 0.0 1
9 {} {0.433633446461 0.787870676678 0.663468538872} F2 79 0.0 1
9 {} {0.579138723943 0.709485384609 0.504368454464} 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
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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