iterations/neb0_image08_iter19.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849347923331 0.307854446628 0.0625568814738} Si1 1 0.0 1
14 {} {0.849956134181 0.385304133701 0.444402531126} Si2 2 0.0 1
14 {} {0.0992700267916 0.307571027589 0.192461373316} Si3 3 0.0 1
14 {} {0.0994071751862 0.383579166364 0.317549662626} Si4 4 0.0 1
14 {} {0.859823483318 0.542724900536 0.438406614441} Si5 5 0.0 1
14 {} {0.10289508072 0.537678453982 0.305442305045} Si6 6 0.0 1
14 {} {0.847152108268 0.459097102649 0.0665354162996} Si7 7 0.0 1
14 {} {0.845693912733 0.22992086382 0.442209834906} Si8 8 0.0 1
14 {} {0.099291616412 0.458656320926 0.192127351324} Si9 9 0.0 1
14 {} {0.0954302372112 0.229147834997 0.313698702313} Si10 10 0.0 1
8 {} {0.341283630366 0.593116321274 0.522487206475} O1 11 0.0 1
14 {} {0.345162052485 0.660423128212 0.519000645151} Si11 12 0.0 1
8 {} {0.112971964784 0.589498236777 0.209166075263} O2 13 0.0 1
1 {} {0.0130716210945 0.594162390786 0.14949924842} H1 14 0.0 1
8 {} {0.334615746603 0.17804044655 0.540427257423} O3 15 0.0 1
1 {} {0.933548095523 0.175258418931 0.601093175388} H2 16 0.0 1
8 {} {0.0843307303018 0.177402081033 0.215952699227} O4 17 0.0 1
1 {} {0.183339857899 0.173877947269 0.15582336768} H3 18 0.0 1
14 {} {0.849902779578 0.308173007074 0.565031329029} Si12 19 0.0 1
14 {} {0.849336822241 0.384585051366 0.939058317611} Si13 20 0.0 1
14 {} {0.0995681834235 0.309394542023 0.694553627605} Si14 21 0.0 1
14 {} {0.100486609602 0.387910388666 0.813002024496} Si15 22 0.0 1
14 {} {0.851606794745 0.537397055882 0.950361392821} Si16 23 0.0 1
14 {} {0.102866688091 0.542298270751 0.82211509244} Si17 24 0.0 1
14 {} {0.851108840824 0.464389511345 0.56031712768} Si18 25 0.0 1
14 {} {0.845687515446 0.229164416033 0.942550626225} Si19 26 0.0 1
14 {} {0.100804222793 0.465964472744 0.690333950872} Si20 27 0.0 1
14 {} {0.095851907542 0.230331051532 0.81493425056} Si21 28 0.0 1
8 {} {0.363289505165 0.589414377167 0.0465319464519} O5 29 0.0 1
1 {} {0.263153605364 0.594002692839 0.106764952058} H4 30 0.0 1
8 {} {0.112017863217 0.602851137332 0.779303383858} O6 31 0.0 1
1 {} {0.0936397855498 0.626678541118 0.706732013572} H5 32 0.0 1
8 {} {0.334601052116 0.177671142831 0.041054679531} O7 33 0.0 1
1 {} {0.933621243091 0.174060372111 0.101062299159} H6 34 0.0 1
8 {} {0.0847704593604 0.179750824857 0.713981618382} O8 35 0.0 1
1 {} {0.184292512471 0.175956287078 0.65419327427} H7 36 0.0 1
14 {} {0.349378023912 0.307878451379 0.0626991709745} Si22 37 0.0 1
14 {} {0.349994488642 0.384720578967 0.443433522658} Si23 38 0.0 1
14 {} {0.599420442352 0.308086917837 0.192427685417} Si24 39 0.0 1
14 {} {0.600483176003 0.384125716924 0.317887391994} Si25 40 0.0 1
14 {} {0.350721640828 0.540442026643 0.434522377757} Si26 41 0.0 1
14 {} {0.60700029891 0.541444153605 0.312148981271} Si27 42 0.0 1
14 {} {0.353690486041 0.458923484053 0.0686529084446} Si28 43 0.0 1
14 {} {0.345330931885 0.229569495571 0.442058583338} Si29 44 0.0 1
14 {} {0.601884989608 0.461114161476 0.199281924991} Si30 45 0.0 1
14 {} {0.595600302243 0.229601874109 0.313942860799} Si31 46 0.0 1
8 {} {0.868468746833 0.591793560002 0.53723415728} O9 47 0.0 1
1 {} {0.951203750899 0.62143154265 0.532017778001} H8 48 0.0 1
8 {} {0.616065122439 0.591197411778 0.210094014602} O10 49 0.0 1
1 {} {0.515001007215 0.595214957085 0.150751130983} H9 50 0.0 1
8 {} {0.834378456426 0.178509071857 0.540868890969} O11 51 0.0 1
1 {} {0.433620747273 0.174707929095 0.600722462386} H10 52 0.0 1
8 {} {0.584785974945 0.17794502452 0.215913410059} O12 53 0.0 1
1 {} {0.683754450959 0.174339487313 0.155761113951} H11 54 0.0 1
14 {} {0.348881735363 0.307799080878 0.564824560765} Si32 55 0.0 1
14 {} {0.351168849992 0.384722048318 0.93968547753} Si33 56 0.0 1
14 {} {0.599297732125 0.30860286292 0.693444150084} Si34 57 0.0 1
14 {} {0.60014376521 0.386710876453 0.812079119414} Si35 58 0.0 1
14 {} {0.353266569601 0.537085049184 0.952700282474} Si36 59 0.0 1
14 {} {0.600723023149 0.540909414587 0.82060687824} Si37 60 0.0 1
14 {} {0.351414176768 0.463290781934 0.561154986013} Si38 61 0.0 1
14 {} {0.3458412109 0.229184103406 0.942704519644} Si39 62 0.0 1
14 {} {0.601360510976 0.464894374113 0.69091522862} Si40 63 0.0 1
14 {} {0.595666607938 0.229917295293 0.814678722979} Si41 64 0.0 1
8 {} {0.861914966719 0.59004435925 0.0435541935836} O13 65 0.0 1
1 {} {0.763361302164 0.594155778155 0.105267595654} H12 66 0.0 1
8 {} {0.59508345138 0.596178710222 0.742806893307} O14 67 0.0 1
14 {} {0.597656479449 0.66130306691 0.744424703163} Si42 68 0.0 1
8 {} {0.834635331187 0.177657133486 0.040912345776} O15 69 0.0 1
1 {} {0.433627591732 0.174183654743 0.101187749667} H13 70 0.0 1
8 {} {0.584509814784 0.179099647797 0.714382919092} O16 71 0.0 1
1 {} {0.683855488303 0.175607603051 0.654344806384} H14 72 0.0 1
7 {} {0.447354922979 0.687605803871 0.64664309387} N 73 0.0 1
1 {} {0.442550357592 0.750537531402 0.647694109514} H16 74 0.0 1
9 {} {0.794115351779 0.67982602347 0.720661683462} F4 75 0.0 1
9 {} {0.275721869457 0.680484240181 0.386228641872} F5 76 0.0 1
9 {} {0.542882166163 0.680510680422 0.879370676947} F3 77 0.0 1
9 {} {0.136702106596 0.664488024809 0.581595633729} F1 78 0.0 1
9 {} {0.43526093029 0.789287884803 0.661808218097} F2 79 0.0 1
9 {} {0.56506554867 0.67599606328 0.469433543761} 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}}}
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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Atom2 reference AsymmetricAtom
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 {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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