iterations/neb0_image07_iter6.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849142348237 0.307739074813 0.0625850837119} Si1 1 0.0 1
14 {} {0.849760197794 0.385308971343 0.444320523934} Si2 2 0.0 1
14 {} {0.0990480340438 0.307493881554 0.192499858374} Si3 3 0.0 1
14 {} {0.0993504800071 0.383472138773 0.31771485863} Si4 4 0.0 1
14 {} {0.858954105167 0.542399619099 0.438160872979} Si5 5 0.0 1
14 {} {0.103022172188 0.537543607429 0.305603626262} Si6 6 0.0 1
14 {} {0.847318852802 0.458951523554 0.0664061386672} Si7 7 0.0 1
14 {} {0.845515298719 0.229831854163 0.442154230558} Si8 8 0.0 1
14 {} {0.0992156424031 0.458547509524 0.192124565848} Si9 9 0.0 1
14 {} {0.0953192363893 0.229076615353 0.313809961562} Si10 10 0.0 1
8 {} {0.330061630942 0.590706406114 0.528247539909} O1 11 0.0 1
14 {} {0.344832905529 0.655774483894 0.521019272014} Si11 12 0.0 1
8 {} {0.112854325095 0.589682800683 0.209357648303} O2 13 0.0 1
1 {} {0.0128016511047 0.594116697313 0.149507144846} H1 14 0.0 1
8 {} {0.334459333001 0.177993147548 0.540553028277} O3 15 0.0 1
1 {} {0.933435460229 0.175182583712 0.601187822618} H2 16 0.0 1
8 {} {0.0842222301844 0.177339235582 0.21597293385} O4 17 0.0 1
1 {} {0.183193127982 0.173804955155 0.155827788283} H3 18 0.0 1
14 {} {0.849688687555 0.308126397824 0.564934294984} Si12 19 0.0 1
14 {} {0.849369867485 0.384421436534 0.938918974709} Si13 20 0.0 1
14 {} {0.0993526026412 0.309204804532 0.694455302311} Si14 21 0.0 1
14 {} {0.100347619755 0.387731981345 0.812942319535} Si15 22 0.0 1
14 {} {0.852206353007 0.537415971166 0.950112640914} Si16 23 0.0 1
14 {} {0.102724287395 0.541957902947 0.821566403006} Si17 24 0.0 1
14 {} {0.851162496011 0.464343549605 0.560762155692} Si18 25 0.0 1
14 {} {0.845504029165 0.229070253413 0.942530589797} Si19 26 0.0 1
14 {} {0.100793330588 0.466038164521 0.690880008105} Si20 27 0.0 1
14 {} {0.0956536432349 0.230201112705 0.814988373675} Si21 28 0.0 1
8 {} {0.362958630571 0.589480727487 0.0466717156815} O5 29 0.0 1
1 {} {0.262869085715 0.593960812709 0.106874951883} H4 30 0.0 1
8 {} {0.111743957503 0.600107755088 0.775668252814} O6 31 0.0 1
1 {} {0.0840445774323 0.627907214594 0.709961466397} H5 32 0.0 1
8 {} {0.334469083381 0.177570071775 0.0410613412294} O7 33 0.0 1
1 {} {0.93345393953 0.173984643397 0.101116711908} H6 34 0.0 1
8 {} {0.084667925242 0.179576353645 0.714104723941} O8 35 0.0 1
1 {} {0.184112730244 0.175829289659 0.654245478145} H7 36 0.0 1
14 {} {0.349173161651 0.307760191732 0.0627254126983} Si22 37 0.0 1
14 {} {0.349934093753 0.384675578366 0.443594390313} Si23 38 0.0 1
14 {} {0.599242325134 0.307925820986 0.192472527539} Si24 39 0.0 1
14 {} {0.600242697325 0.384004787729 0.31779565062} Si25 40 0.0 1
14 {} {0.350612637114 0.539264445246 0.434473692089} Si26 41 0.0 1
14 {} {0.606095855203 0.541768164899 0.312753662233} Si27 42 0.0 1
14 {} {0.353196235534 0.458718304001 0.0683464269893} Si28 43 0.0 1
14 {} {0.345208455861 0.22949431621 0.44204461352} Si29 44 0.0 1
14 {} {0.601590975905 0.461060683802 0.198887096736} Si30 45 0.0 1
14 {} {0.595402313278 0.229466729186 0.313957460574} Si31 46 0.0 1
8 {} {0.866502076843 0.592344432496 0.535284962113} O9 47 0.0 1
1 {} {0.950875870449 0.621428104867 0.532509385587} H8 48 0.0 1
8 {} {0.617154699371 0.590724512489 0.208319275922} O10 49 0.0 1
1 {} {0.514690773561 0.595105987003 0.150422846701} H9 50 0.0 1
8 {} {0.834253489434 0.17845583329 0.540993234046} O11 51 0.0 1
1 {} {0.433450050372 0.174668483607 0.600849568994} H10 52 0.0 1
8 {} {0.584628134697 0.177802672908 0.215893837826} O12 53 0.0 1
1 {} {0.683594782947 0.174211046853 0.155745828278} H11 54 0.0 1
14 {} {0.348749509605 0.30771258882 0.564763213708} Si32 55 0.0 1
14 {} {0.350903822464 0.384528673592 0.939459542297} Si33 56 0.0 1
14 {} {0.599112656586 0.308485784929 0.69340948621} Si34 57 0.0 1
14 {} {0.600058168862 0.386556700177 0.812052809195} Si35 58 0.0 1
14 {} {0.35271443802 0.537010071668 0.952501986697} Si36 59 0.0 1
14 {} {0.600113713338 0.540871757894 0.820317689302} Si37 60 0.0 1
14 {} {0.350948502606 0.46310580474 0.561264092235} Si38 61 0.0 1
14 {} {0.345622729514 0.229095653723 0.942689816641} Si39 62 0.0 1
14 {} {0.601077498633 0.464748100986 0.690836922956} Si40 63 0.0 1
14 {} {0.595498685202 0.229828050495 0.814782562634} Si41 64 0.0 1
8 {} {0.861992257756 0.590079380919 0.0438984850322} O13 65 0.0 1
1 {} {0.763068585874 0.594025265072 0.105433785317} H12 66 0.0 1
8 {} {0.594266530826 0.596758153583 0.742415713448} O14 67 0.0 1
14 {} {0.597670468233 0.661218824675 0.742459317752} Si42 68 0.0 1
8 {} {0.834516641246 0.177554566585 0.0409239615886} O15 69 0.0 1
1 {} {0.433488089697 0.174067902545 0.101192744492} H13 70 0.0 1
8 {} {0.58439356933 0.179005131612 0.714455191787} O16 71 0.0 1
1 {} {0.683704813775 0.175530657736 0.65438915512} H14 72 0.0 1
7 {} {0.457555527589 0.687167871071 0.636788080993} N 73 0.0 1
1 {} {0.444768526423 0.747452509637 0.645929576731} H16 74 0.0 1
9 {} {0.793836332077 0.678773481134 0.72157288337} F4 75 0.0 1
9 {} {0.30154945022 0.681835136917 0.390686981616} F5 76 0.0 1
9 {} {0.544960211942 0.680441963315 0.876874093545} F3 77 0.0 1
9 {} {0.142577944603 0.664708810817 0.574947125974} F1 78 0.0 1
9 {} {0.434121480235 0.789725245601 0.662776895489} F2 79 0.0 1
9 {} {0.555294021777 0.693372578926 0.481510740364} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end