iterations/neb0_image09_iter73.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849711978947 0.307908512515 0.0626916857372} Si1 1 0.0 1
14 {} {0.850123813805 0.385260258496 0.444542395058} Si2 2 0.0 1
14 {} {0.0996480695667 0.307621724411 0.19281129964} Si3 3 0.0 1
14 {} {0.0999164144028 0.383578120102 0.318289601558} Si4 4 0.0 1
14 {} {0.861298061089 0.542352125785 0.439343502532} Si5 5 0.0 1
14 {} {0.105521643115 0.537995195349 0.304804319855} Si6 6 0.0 1
14 {} {0.849498434069 0.458867475758 0.065646913016} Si7 7 0.0 1
14 {} {0.845870198662 0.229860563932 0.442278767797} Si8 8 0.0 1
14 {} {0.100135357202 0.45862613946 0.192900804519} Si9 9 0.0 1
14 {} {0.0957138297835 0.229126715601 0.313736147934} Si10 10 0.0 1
8 {} {0.34171104261 0.592360828687 0.523863744784} O1 11 0.0 1
14 {} {0.353614800449 0.659552761584 0.51767124984} Si11 12 0.0 1
8 {} {0.112606994579 0.589644843466 0.208358847597} O2 13 0.0 1
1 {} {0.0120146637081 0.594187580694 0.148921967347} H1 14 0.0 1
8 {} {0.334854915676 0.1783913138 0.540562166633} O3 15 0.0 1
1 {} {0.933812626803 0.175199788938 0.601056107563} H2 16 0.0 1
8 {} {0.0846589152026 0.177413932047 0.215967498512} O4 17 0.0 1
1 {} {0.183636415373 0.173826712864 0.155832928827} H3 18 0.0 1
14 {} {0.850086770056 0.308119110881 0.565182234187} Si12 19 0.0 1
14 {} {0.850210619273 0.384441910257 0.938272827662} Si13 20 0.0 1
14 {} {0.100072121941 0.309531221035 0.694388201112} Si14 21 0.0 1
14 {} {0.10080502732 0.388244568655 0.812256610805} Si15 22 0.0 1
14 {} {0.852068113161 0.53782997088 0.951137986871} Si16 23 0.0 1
14 {} {0.103517931521 0.543629529163 0.820854137299} Si17 24 0.0 1
14 {} {0.851245480065 0.46426772527 0.560811164224} Si18 25 0.0 1
14 {} {0.846064280729 0.229203956332 0.942596809468} Si19 26 0.0 1
14 {} {0.101280954172 0.466964172994 0.690806190981} Si20 27 0.0 1
14 {} {0.0963068651993 0.230443963027 0.814892905778} Si21 28 0.0 1
8 {} {0.36393357293 0.589212386008 0.0472619493562} O5 29 0.0 1
1 {} {0.263231569087 0.594246881768 0.106796012956} H4 30 0.0 1
8 {} {0.111486945798 0.604469743966 0.77859528438} O6 31 0.0 1
1 {} {0.114359780791 0.625455992964 0.700138512619} H5 32 0.0 1
8 {} {0.334852023373 0.177669203997 0.0411063770048} O7 33 0.0 1
1 {} {0.933892637507 0.173980918674 0.100949847534} H6 34 0.0 1
8 {} {0.0849714474407 0.179876955014 0.713967584107} O8 35 0.0 1
1 {} {0.184530818287 0.176001654963 0.654244016394} H7 36 0.0 1
14 {} {0.349548622361 0.3078318185 0.0627564440261} Si22 37 0.0 1
14 {} {0.350117550549 0.385403688619 0.444146666098} Si23 38 0.0 1
14 {} {0.599570107759 0.308069190898 0.192710244256} Si24 39 0.0 1
14 {} {0.600376655522 0.384033945288 0.318445602228} Si25 40 0.0 1
14 {} {0.354423614351 0.541340450228 0.435348620008} Si26 41 0.0 1
14 {} {0.609120134779 0.541154913868 0.31015787069} Si27 42 0.0 1
14 {} {0.353442675946 0.458586138286 0.0684797812412} Si28 43 0.0 1
14 {} {0.345613833131 0.229852106696 0.442072175361} Si29 44 0.0 1
14 {} {0.603401081388 0.460463638249 0.197464637529} Si30 45 0.0 1
14 {} {0.595811053982 0.229545953942 0.313860936558} Si31 46 0.0 1
8 {} {0.875262260755 0.59058406586 0.538841365959} O9 47 0.0 1
1 {} {0.946906428611 0.622773444373 0.528768420091} H8 48 0.0 1
8 {} {0.617403471546 0.591108112109 0.209444903003} O10 49 0.0 1
1 {} {0.514777885305 0.595640413932 0.151976592451} H9 50 0.0 1
8 {} {0.834691383095 0.178404832868 0.540789298293} O11 51 0.0 1
1 {} {0.434064948333 0.174822509552 0.600575123103} H10 52 0.0 1
8 {} {0.585021539806 0.17788751768 0.215881316566} O12 53 0.0 1
1 {} {0.683984154073 0.17428739654 0.155722109516} H11 54 0.0 1
14 {} {0.349241252166 0.308165911808 0.56455422391} Si32 55 0.0 1
14 {} {0.350613672046 0.38457982413 0.939384756897} Si33 56 0.0 1
14 {} {0.599310859785 0.308724937127 0.69355019366} Si34 57 0.0 1
14 {} {0.600025398056 0.386847495944 0.812263065083} Si35 58 0.0 1
14 {} {0.353385712833 0.536957176268 0.953873860539} Si36 59 0.0 1
14 {} {0.599983841151 0.541739008022 0.819325344226} Si37 60 0.0 1
14 {} {0.351372824566 0.464366765944 0.560705192554} Si38 61 0.0 1
14 {} {0.346250305456 0.229154673318 0.942748216157} Si39 62 0.0 1
14 {} {0.601040024379 0.46513490502 0.691105612454} Si40 63 0.0 1
14 {} {0.596000796235 0.229931756627 0.814610192919} Si41 64 0.0 1
8 {} {0.861139144424 0.590103764835 0.0446945078593} O13 65 0.0 1
1 {} {0.761724089601 0.594747398822 0.105934672817} H12 66 0.0 1
8 {} {0.592332705623 0.597296177225 0.745020326991} O14 67 0.0 1
14 {} {0.58676850517 0.663046334944 0.745991354376} Si42 68 0.0 1
8 {} {0.834907013612 0.177671882119 0.0408522130212} O15 69 0.0 1
1 {} {0.43388175891 0.174126520243 0.101223847749} H13 70 0.0 1
8 {} {0.584911042255 0.179091923501 0.714415517757} O16 71 0.0 1
1 {} {0.684226761936 0.175477387505 0.654404982605} H14 72 0.0 1
7 {} {0.439384252836 0.688789182373 0.648205109929} N 73 0.0 1
1 {} {0.432836591381 0.754250174581 0.656146849149} H16 74 0.0 1
9 {} {0.781450566529 0.681624951695 0.71795637265} F4 75 0.0 1
9 {} {0.265620636662 0.683836217305 0.39443176619} F5 76 0.0 1
9 {} {0.547964698059 0.678588621957 0.886291657477} F3 77 0.0 1
9 {} {0.140038786677 0.660619849996 0.58444439201} F1 78 0.0 1
9 {} {0.436990471123 0.792911795875 0.659422709861} F2 79 0.0 1
9 {} {0.553838420965 0.659495059725 0.451713745557} 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