./iterations/neb0_image09_iter11.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 {} {0.849586766172 0.308093937506 0.0622943197063} Si1 1 0.0 1
14 {} {0.850288578267 0.385398364835 0.444217737321} Si2 2 0.0 1
14 {} {0.0995242057933 0.307749935052 0.19230368359} Si3 3 0.0 1
14 {} {0.0997886297187 0.383671702876 0.317595258335} Si4 4 0.0 1
14 {} {0.860716200834 0.543159992928 0.439608199417} Si5 5 0.0 1
14 {} {0.102971101126 0.537724292066 0.304541636793} Si6 6 0.0 1
14 {} {0.846761827906 0.459292080074 0.0667828292989} Si7 7 0.0 1
14 {} {0.845984349442 0.230152575945 0.442249198456} Si8 8 0.0 1
14 {} {0.0992818158251 0.458700581716 0.191863819431} Si9 9 0.0 1
14 {} {0.0956961966773 0.229349670519 0.313598634853} Si10 10 0.0 1
8 {} {0.32061859332 0.589589846342 0.530238519869} O1 11 0.0 1
14 {} {0.344801830469 0.656378192653 0.520214382253} Si11 12 0.0 1
8 {} {0.113232171156 0.58965298282 0.208255888792} O2 13 0.0 1
1 {} {0.0131751864664 0.594465051763 0.148576756389} H1 14 0.0 1
8 {} {0.334853754425 0.178106413282 0.540204156219} O3 15 0.0 1
1 {} {0.933727690964 0.175397246979 0.600906663365} H2 16 0.0 1
8 {} {0.0845797585515 0.177584740389 0.21593798992} O4 17 0.0 1
1 {} {0.183553227929 0.174040027153 0.155811838814} H3 18 0.0 1
14 {} {0.850346778277 0.308390467141 0.565141461741} Si12 19 0.0 1
14 {} {0.84938694648 0.384873237663 0.938936956759} Si13 20 0.0 1
14 {} {0.0998944813984 0.309799595992 0.694886827736} Si14 21 0.0 1
14 {} {0.100834601866 0.388508861616 0.813237508333} Si15 22 0.0 1
14 {} {0.852864156106 0.53773525606 0.950791551394} Si16 23 0.0 1
14 {} {0.104419806266 0.54249819898 0.820887514507} Si17 24 0.0 1
14 {} {0.851552130554 0.464511984019 0.560007719584} Si18 25 0.0 1
14 {} {0.845977706419 0.229391813145 0.942472678559} Si19 26 0.0 1
14 {} {0.101478696034 0.466699667866 0.690193275511} Si20 27 0.0 1
14 {} {0.0961557991422 0.230640486765 0.814931390499} Si21 28 0.0 1
8 {} {0.363692798423 0.589683381463 0.0467302033389} O5 29 0.0 1
1 {} {0.263422233896 0.59424041992 0.107152317464} H4 30 0.0 1
8 {} {0.10941693892 0.603930169422 0.781093647509} O6 31 0.0 1
1 {} {0.108301504737 0.627413983499 0.705763892391} H5 32 0.0 1
8 {} {0.334917605236 0.17793301464 0.0410476707} O7 33 0.0 1
1 {} {0.933873224748 0.174252900558 0.100990201712} H6 34 0.0 1
8 {} {0.085107369106 0.180133859911 0.713806561807} O8 35 0.0 1
1 {} {0.184601700341 0.176248758485 0.654043779118} H7 36 0.0 1
14 {} {0.349706689535 0.308133613722 0.0624625927485} Si22 37 0.0 1
14 {} {0.350411201664 0.38465045604 0.443342620392} Si23 38 0.0 1
14 {} {0.59973643505 0.308371283399 0.192331459889} Si24 39 0.0 1
14 {} {0.600821283656 0.384404836256 0.317847444726} Si25 40 0.0 1
14 {} {0.348869006439 0.539842267214 0.43556153795} Si26 41 0.0 1
14 {} {0.606511472741 0.543297105418 0.314194570314} Si27 42 0.0 1
14 {} {0.354657857149 0.459020627387 0.0692579002107} Si28 43 0.0 1
14 {} {0.345495777667 0.229742982607 0.442138494034} Si29 44 0.0 1
14 {} {0.602301802816 0.462055528135 0.200979951156} Si30 45 0.0 1
14 {} {0.595803789651 0.229924504286 0.313894730536} Si31 46 0.0 1
8 {} {0.874550978479 0.591086425451 0.541080392382} O9 47 0.0 1
1 {} {0.954311081959 0.621608429847 0.536712790729} H8 48 0.0 1
8 {} {0.618034490178 0.591371485981 0.208054368261} O10 49 0.0 1
1 {} {0.515444664615 0.595872129617 0.150296581105} H9 50 0.0 1
8 {} {0.834583238882 0.178668108164 0.540704393339} O11 51 0.0 1
1 {} {0.433801626524 0.174771926458 0.600509380064} H10 52 0.0 1
8 {} {0.585060985443 0.178266028015 0.215905242667} O12 53 0.0 1
1 {} {0.684047802521 0.174616021174 0.155810284605} H11 54 0.0 1
14 {} {0.349070059599 0.3078817003 0.564882596366} Si32 55 0.0 1
14 {} {0.351697971261 0.385026223885 0.939597169597} Si33 56 0.0 1
14 {} {0.599559267175 0.308841741343 0.693498446345} Si34 57 0.0 1
14 {} {0.600451481493 0.38702267051 0.811864053413} Si35 58 0.0 1
14 {} {0.354529682292 0.53722218627 0.953681068294} Si36 59 0.0 1
14 {} {0.601162441628 0.541732497663 0.818453176697} Si37 60 0.0 1
14 {} {0.351614424731 0.463077836042 0.560412830896} Si38 61 0.0 1
14 {} {0.346208908929 0.229423653771 0.942657606307} Si39 62 0.0 1
14 {} {0.601602197639 0.465120980769 0.690374917492} Si40 63 0.0 1
14 {} {0.595992977608 0.230137829933 0.814615716222} Si41 64 0.0 1
8 {} {0.861990662442 0.590326050027 0.0435494830224} O13 65 0.0 1
1 {} {0.763320576306 0.59436929827 0.105733302069} H12 66 0.0 1
8 {} {0.595547734749 0.597196419467 0.74272735253} O14 67 0.0 1
14 {} {0.593307448507 0.662623054094 0.741914119891} Si42 68 0.0 1
8 {} {0.83490152023 0.177903969943 0.0408672231783} O15 69 0.0 1
1 {} {0.433929244841 0.174417916448 0.101166098676} H13 70 0.0 1
8 {} {0.584774370095 0.179357466665 0.714256689589} O16 71 0.0 1
1 {} {0.684088910597 0.175820595784 0.654229531768} H14 72 0.0 1
7 {} {0.452968171017 0.688129567586 0.638522363193} N 73 0.0 1
1 {} {0.441624187638 0.752939214499 0.646807225745} H16 74 0.0 1
9 {} {0.789895473067 0.680884771135 0.721775085854} F4 75 0.0 1
9 {} {0.270315645264 0.682769046191 0.394058469895} F5 76 0.0 1
9 {} {0.53969602211 0.680236577096 0.878090567698} F3 77 0.0 1
9 {} {0.140394930938 0.662840070052 0.587498762193} F1 78 0.0 1
9 {} {0.436782854582 0.789670889559 0.661919562575} F2 79 0.0 1
9 {} {0.551078970352 0.658364631131 0.452696511363} F6 80 0.0 1
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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}}}
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@data
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Key int 0
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@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 {{}}
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IeqJ int 1
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Name string {{}}
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Type string atom
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@data
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