iterations/neb0_image02_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.84801018356 0.306835838313 0.0632831628172} Si1 1 0.0 1
14 {} {0.848364898734 0.385070813836 0.444599297576} Si2 2 0.0 1
14 {} {0.0978359776096 0.306819321268 0.193129839185} Si3 3 0.0 1
14 {} {0.0982535188407 0.382990902863 0.31803960794} Si4 4 0.0 1
14 {} {0.854529325579 0.541008562917 0.435436904933} Si5 5 0.0 1
14 {} {0.103302744084 0.537169826736 0.308003297419} Si6 6 0.0 1
14 {} {0.848858563844 0.458043113166 0.0653906023697} Si7 7 0.0 1
14 {} {0.844335293779 0.228990021858 0.442023739692} Si8 8 0.0 1
14 {} {0.0990399265322 0.458182347513 0.192931468702} Si9 9 0.0 1
14 {} {0.0943469174764 0.228346240784 0.314193279233} Si10 10 0.0 1
8 {} {0.355322559001 0.592305524446 0.520264664838} O1 11 0.0 1
14 {} {0.350268604441 0.656789978594 0.519941963912} Si11 12 0.0 1
8 {} {0.11183101773 0.589521280827 0.212245885847} O2 13 0.0 1
1 {} {0.0119429499231 0.593268199909 0.152096449352} H1 14 0.0 1
8 {} {0.333438534628 0.177674391339 0.541448230965} O3 15 0.0 1
1 {} {0.932697972744 0.174627391831 0.601916959687} H2 16 0.0 1
8 {} {0.0833202024171 0.176691986352 0.216054942732} O4 17 0.0 1
1 {} {0.182292017152 0.17318473543 0.155872764568} H3 18 0.0 1
14 {} {0.847938010648 0.307443405965 0.564285103659} Si12 19 0.0 1
14 {} {0.849149467753 0.383241077791 0.93893807303} Si13 20 0.0 1
14 {} {0.0979399606087 0.307673223089 0.693346304309} Si14 21 0.0 1
14 {} {0.0991271236435 0.385696829863 0.812189472573} Si15 22 0.0 1
14 {} {0.850253258395 0.536709852152 0.9495025355} Si16 23 0.0 1
14 {} {0.0988449638824 0.540851717126 0.821836438819} Si17 24 0.0 1
14 {} {0.849947698639 0.463954695207 0.562566335763} Si18 25 0.0 1
14 {} {0.84433293513 0.2282500059 0.942776606227} Si19 26 0.0 1
14 {} {0.0990962601415 0.46430364747 0.692592419819} Si20 27 0.0 1
14 {} {0.0943385273895 0.229068583193 0.815045637883} Si21 28 0.0 1
8 {} {0.360861347767 0.588721833568 0.0460553634843} O5 29 0.0 1
1 {} {0.261395709254 0.593293528584 0.1063335688} H4 30 0.0 1
8 {} {0.110111833457 0.596172647421 0.748740090632} O6 31 0.0 1
1 {} {0.0289126944268 0.623125053978 0.733920379267} H5 32 0.0 1
8 {} {0.333312936465 0.176618496835 0.0411035848539} O7 33 0.0 1
1 {} {0.932398661979 0.173274936338 0.101434926507} H6 34 0.0 1
8 {} {0.083529132069 0.17814609398 0.714851655752} O8 35 0.0 1
1 {} {0.18287670147 0.174734469124 0.654782860087} H7 36 0.0 1
14 {} {0.347791267304 0.306798498 0.0633191172841} Si22 37 0.0 1
14 {} {0.348686589055 0.384745520207 0.444217919516} Si23 38 0.0 1
14 {} {0.59794718764 0.306763137609 0.192909119585} Si24 39 0.0 1
14 {} {0.59876197468 0.382959750125 0.317735446874} Si25 40 0.0 1
14 {} {0.35457773869 0.539011059823 0.43363512859} Si26 41 0.0 1
14 {} {0.605389606524 0.537793039156 0.308142870409} Si27 42 0.0 1
14 {} {0.349357887028 0.45793076045 0.0660336262017} Si28 43 0.0 1
14 {} {0.344459622377 0.22885507716 0.441984515055} Si29 44 0.0 1
14 {} {0.599821894761 0.4584256126 0.19352952654} Si30 45 0.0 1
14 {} {0.594422648389 0.228268529074 0.313955089072} Si31 46 0.0 1
8 {} {0.846599579078 0.595109868633 0.519661650967} O9 47 0.0 1
1 {} {0.941256032954 0.620930493329 0.521384055443} H8 48 0.0 1
8 {} {0.614539707109 0.588917745259 0.209546148604} O10 49 0.0 1
1 {} {0.512854692809 0.593186529358 0.151046498541} H9 50 0.0 1
8 {} {0.833433583341 0.177894155078 0.541716116867} O11 51 0.0 1
1 {} {0.43257554288 0.174397821244 0.601714498088} H10 52 0.0 1
8 {} {0.583554722737 0.176593835905 0.215870143206} O12 53 0.0 1
1 {} {0.682431743772 0.173153185389 0.155565364215} H11 54 0.0 1
14 {} {0.347939073785 0.307258819119 0.564312361918} Si32 55 0.0 1
14 {} {0.348812113818 0.383227963202 0.939147728126} Si33 56 0.0 1
14 {} {0.597941543586 0.307555771656 0.693305004978} Si34 57 0.0 1
14 {} {0.599008284198 0.385397090185 0.812514301855} Si35 58 0.0 1
14 {} {0.348385301803 0.536576748873 0.950603946334} Si36 59 0.0 1
14 {} {0.597610854207 0.539277386479 0.82346657897} Si37 60 0.0 1
14 {} {0.34946396037 0.463196304553 0.563223491706} Si38 61 0.0 1
14 {} {0.344237522009 0.228228648966 0.942846365405} Si39 62 0.0 1
14 {} {0.599843206662 0.463733767849 0.692307315527} Si40 63 0.0 1
14 {} {0.594259590355 0.229011751814 0.815100879832} Si41 64 0.0 1
8 {} {0.862003803129 0.58922418036 0.0442300456844} O13 65 0.0 1
1 {} {0.762201733364 0.593207421278 0.104891867606} H12 66 0.0 1
8 {} {0.592028546914 0.594383780861 0.742877945325} O14 67 0.0 1
14 {} {0.602331366812 0.658851156068 0.740598403549} Si42 68 0.0 1
8 {} {0.833551765515 0.176650684345 0.0410751455667} O15 69 0.0 1
1 {} {0.432347777147 0.173158148996 0.101263699097} H13 70 0.0 1
8 {} {0.583416833681 0.178083891621 0.714947607804} O16 71 0.0 1
1 {} {0.682732042064 0.1747626878 0.654808791224} H14 72 0.0 1
7 {} {0.468720699016 0.685357947316 0.633321339198} N 73 0.0 1
1 {} {0.456419651482 0.730481404614 0.641404628705} H16 74 0.0 1
9 {} {0.805459564386 0.673183500631 0.721246893628} F4 75 0.0 1
9 {} {0.375546393512 0.680664739458 0.388017236963} F5 76 0.0 1
9 {} {0.559200023032 0.680900105275 0.875232995504} F3 77 0.0 1
9 {} {0.145376666672 0.669451906874 0.543720931936} F1 78 0.0 1
9 {} {0.424777233792 0.792937887932 0.666373834337} F2 79 0.0 1
9 {} {0.571606675624 0.779135419912 0.554270736541} 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
@data
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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