./iterations/neb0_image09_iter49.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 {} {0.849602020537 0.307946473184 0.0625719741664} Si1 1 0.0 1
14 {} {0.850228193004 0.385266843708 0.444355194645} Si2 2 0.0 1
14 {} {0.0995346638858 0.307643209914 0.19256221381} Si3 3 0.0 1
14 {} {0.0997266291911 0.383591904036 0.317824902913} Si4 4 0.0 1
14 {} {0.860208995534 0.542752406727 0.43960750815} Si5 5 0.0 1
14 {} {0.104200817661 0.537920241775 0.305148049803} Si6 6 0.0 1
14 {} {0.84828942639 0.458956678418 0.0663234547555} Si7 7 0.0 1
14 {} {0.845901573698 0.229983150165 0.44224611098} Si8 8 0.0 1
14 {} {0.099629198865 0.458719234229 0.192707258777} Si9 9 0.0 1
14 {} {0.0956457027209 0.229201663675 0.313639654625} Si10 10 0.0 1
8 {} {0.336858464935 0.591956475002 0.524164923133} O1 11 0.0 1
14 {} {0.35089947812 0.659255673791 0.51772600338} Si11 12 0.0 1
8 {} {0.112993355443 0.589485057169 0.208395451505} O2 13 0.0 1
1 {} {0.0126513243743 0.59432966405 0.149002774827} H1 14 0.0 1
8 {} {0.334883554453 0.178172932901 0.540356601424} O3 15 0.0 1
1 {} {0.933765730076 0.175304667681 0.600997762784} H2 16 0.0 1
8 {} {0.0845878476657 0.177465634999 0.215918040136} O4 17 0.0 1
1 {} {0.183583195158 0.173898184843 0.155797817947} H3 18 0.0 1
14 {} {0.850111770312 0.308206928941 0.565176657699} Si12 19 0.0 1
14 {} {0.84961930448 0.384582237245 0.93881280584} Si13 20 0.0 1
14 {} {0.099906184152 0.309591030481 0.694632431994} Si14 21 0.0 1
14 {} {0.100685414275 0.388280332051 0.812951914002} Si15 22 0.0 1
14 {} {0.852296598083 0.537619661671 0.951081204209} Si16 23 0.0 1
14 {} {0.103463373976 0.543385419287 0.820646610776} Si17 24 0.0 1
14 {} {0.85120640075 0.464308229829 0.560453603607} Si18 25 0.0 1
14 {} {0.845967344002 0.229286962641 0.942571725467} Si19 26 0.0 1
14 {} {0.101311799949 0.466807647446 0.690479035582} Si20 27 0.0 1
14 {} {0.0961744248022 0.230478651387 0.814954586819} Si21 28 0.0 1
8 {} {0.3640299439 0.589364583011 0.046835414898} O5 29 0.0 1
1 {} {0.26361532389 0.594169115566 0.106794970023} H4 30 0.0 1
8 {} {0.109652618471 0.604360352027 0.780655572586} O6 31 0.0 1
1 {} {0.110454156769 0.625985848425 0.702813431806} H5 32 0.0 1
8 {} {0.334861318406 0.177785606298 0.041064642096} O7 33 0.0 1
1 {} {0.933883212503 0.174086757508 0.100979991471} H6 34 0.0 1
8 {} {0.0849668407013 0.17996207987 0.713864396308} O8 35 0.0 1
1 {} {0.184530494972 0.176054214253 0.654156069956} H7 36 0.0 1
14 {} {0.349557113813 0.30798015533 0.0626640896678} Si22 37 0.0 1
14 {} {0.35003596204 0.385320042512 0.443884786978} Si23 38 0.0 1
14 {} {0.599608146461 0.308128937737 0.192482033057} Si24 39 0.0 1
14 {} {0.600525976634 0.384025002213 0.31828376338} Si25 40 0.0 1
14 {} {0.352829618545 0.541112036336 0.434678827228} Si26 41 0.0 1
14 {} {0.607912194907 0.541648540176 0.31116374012} Si27 42 0.0 1
14 {} {0.353596431746 0.458846641275 0.0687730754694} Si28 43 0.0 1
14 {} {0.345533690986 0.229731450611 0.442086190953} Si29 44 0.0 1
14 {} {0.60264222865 0.460831397267 0.198696805592} Si30 45 0.0 1
14 {} {0.595809220784 0.229703748176 0.313873878822} Si31 46 0.0 1
8 {} {0.875014678216 0.590906643542 0.539565170329} O9 47 0.0 1
1 {} {0.950571690126 0.622284257215 0.531750666491} H8 48 0.0 1
8 {} {0.616828567663 0.591382519993 0.209898537884} O10 49 0.0 1
1 {} {0.514852082284 0.595616929147 0.151677657569} H9 50 0.0 1
8 {} {0.834621860924 0.178530070935 0.540757908909} O11 51 0.0 1
1 {} {0.433924838282 0.174728128389 0.60056643341} H10 52 0.0 1
8 {} {0.585019703666 0.178067713296 0.215856688377} O12 53 0.0 1
1 {} {0.684009103925 0.174432484359 0.155743166639} H11 54 0.0 1
14 {} {0.349120767015 0.30808434307 0.564649552888} Si32 55 0.0 1
14 {} {0.350972686789 0.384813475105 0.939700886389} Si33 56 0.0 1
14 {} {0.599385701269 0.308725577861 0.693566344005} Si34 57 0.0 1
14 {} {0.600055093859 0.386823410068 0.812307476728} Si35 58 0.0 1
14 {} {0.35379483178 0.537107680998 0.953440790387} Si36 59 0.0 1
14 {} {0.600861721859 0.541697071863 0.818800083989} Si37 60 0.0 1
14 {} {0.351493217036 0.464318083397 0.560273442578} Si38 61 0.0 1
14 {} {0.346223286177 0.229281137034 0.942709193583} Si39 62 0.0 1
14 {} {0.601231475582 0.465049965155 0.690860331661} Si40 63 0.0 1
14 {} {0.595995012158 0.229989823107 0.814604587797} Si41 64 0.0 1
8 {} {0.861370316259 0.590064889158 0.0441529071015} O13 65 0.0 1
1 {} {0.762475538473 0.594649460211 0.105682377962} H12 66 0.0 1
8 {} {0.595021280758 0.597210719255 0.744158066057} O14 67 0.0 1
14 {} {0.588616095041 0.662877847835 0.745090169528} Si42 68 0.0 1
8 {} {0.834874206849 0.177782651749 0.0408954273446} O15 69 0.0 1
1 {} {0.43385230736 0.174251317716 0.101212307288} H13 70 0.0 1
8 {} {0.584793188261 0.179193215052 0.714301093008} O16 71 0.0 1
1 {} {0.684118104788 0.175607153711 0.654284918274} H14 72 0.0 1
7 {} {0.443479397058 0.689032331387 0.645680150197} N 73 0.0 1
1 {} {0.438287743831 0.752655558815 0.652734230797} H16 74 0.0 1
9 {} {0.784845523107 0.680690148769 0.719532983702} F4 75 0.0 1
9 {} {0.266110428161 0.682799870097 0.392332382767} F5 76 0.0 1
9 {} {0.545674597882 0.679284596906 0.884231872263} F3 77 0.0 1
9 {} {0.141048447373 0.662002308682 0.585740994501} F1 78 0.0 1
9 {} {0.436633543463 0.791630448231 0.659830373759} F2 79 0.0 1
9 {} {0.552888367167 0.659368758972 0.452804248397} F6 80 0.0 1
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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}}}
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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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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@data
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