iterations/neb0_image09_iter28.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 {} {0.849544102283 0.308033570727 0.062426756127} Si1 1 0.0 1
14 {} {0.850209522214 0.385357576609 0.444313777564} Si2 2 0.0 1
14 {} {0.0995063385938 0.30769553751 0.192449035048} Si3 3 0.0 1
14 {} {0.099623288328 0.383654356939 0.317611529371} Si4 4 0.0 1
14 {} {0.86024811462 0.543014023324 0.439726595513} Si5 5 0.0 1
14 {} {0.103088003614 0.537749853183 0.304676395703} Si6 6 0.0 1
14 {} {0.84704672 0.459174407015 0.0666802493857} Si7 7 0.0 1
14 {} {0.845933848221 0.230068501581 0.442248603595} Si8 8 0.0 1
14 {} {0.0992941950108 0.458713178632 0.192186639625} Si9 9 0.0 1
14 {} {0.0956660685338 0.229266671477 0.313602547566} Si10 10 0.0 1
8 {} {0.333295590763 0.592521267641 0.523645086494} O1 11 0.0 1
14 {} {0.351329947218 0.65868149087 0.517693661271} Si11 12 0.0 1
8 {} {0.113166649046 0.58950021595 0.208411620621} O2 13 0.0 1
1 {} {0.0131577334684 0.594394704833 0.148998762696} H1 14 0.0 1
8 {} {0.334849527008 0.178089874718 0.540268586841} O3 15 0.0 1
1 {} {0.933725184138 0.175357439298 0.600955965402} H2 16 0.0 1
8 {} {0.084557661879 0.177515909956 0.215910035077} O4 17 0.0 1
1 {} {0.183555551845 0.173970894812 0.155807835268} H3 18 0.0 1
14 {} {0.850207992842 0.308308269611 0.565088124465} Si12 19 0.0 1
14 {} {0.84936095024 0.384787386358 0.939000341992} Si13 20 0.0 1
14 {} {0.0998312516063 0.309681759124 0.694777887837} Si14 21 0.0 1
14 {} {0.100608036614 0.388305797249 0.813201470591} Si15 22 0.0 1
14 {} {0.852434871637 0.537569154143 0.95095098422} Si16 23 0.0 1
14 {} {0.10396996598 0.54307336353 0.820736328743} Si17 24 0.0 1
14 {} {0.851255944074 0.464506554503 0.559905371957} Si18 25 0.0 1
14 {} {0.845960009983 0.229341951734 0.942549968417} Si19 26 0.0 1
14 {} {0.101316740832 0.466515348969 0.690106886313} Si20 27 0.0 1
14 {} {0.0961501430901 0.230559373536 0.814891115172} Si21 28 0.0 1
8 {} {0.363679376245 0.589549268136 0.0467076534568} O5 29 0.0 1
1 {} {0.263493239365 0.594168884772 0.106953828249} H4 30 0.0 1
8 {} {0.109227844744 0.60433202642 0.781085364574} O6 31 0.0 1
1 {} {0.107910150412 0.626335819916 0.705092892513} H5 32 0.0 1
8 {} {0.334866955076 0.177845094021 0.0410615267536} O7 33 0.0 1
1 {} {0.933862280807 0.174169703174 0.100988164824} H6 34 0.0 1
8 {} {0.085003869795 0.180036610037 0.713801302189} O8 35 0.0 1
1 {} {0.184556053419 0.176148261942 0.654108041266} H7 36 0.0 1
14 {} {0.349637226622 0.308046238966 0.0625497609335} Si22 37 0.0 1
14 {} {0.350234481123 0.384779124118 0.443328392168} Si23 38 0.0 1
14 {} {0.599662196757 0.308291135886 0.192431986047} Si24 39 0.0 1
14 {} {0.600773874913 0.384227551887 0.318033649545} Si25 40 0.0 1
14 {} {0.35071414877 0.54118217248 0.436072443669} Si26 41 0.0 1
14 {} {0.606939930577 0.542318767684 0.312517057032} Si27 42 0.0 1
14 {} {0.354297848637 0.458996872819 0.0691119825748} Si28 43 0.0 1
14 {} {0.345493835194 0.22968915504 0.442131646988} Si29 44 0.0 1
14 {} {0.602470061908 0.461470935197 0.200006544381} Si30 45 0.0 1
14 {} {0.595785567508 0.229829516656 0.313862508034} Si31 46 0.0 1
8 {} {0.87390711103 0.591034826543 0.54025839893} O9 47 0.0 1
1 {} {0.952631801366 0.621782469209 0.534208433084} H8 48 0.0 1
8 {} {0.616818832072 0.591473485485 0.20959927165} O10 49 0.0 1
1 {} {0.515322153874 0.595656949627 0.150980603425} H9 50 0.0 1
8 {} {0.834597474327 0.178601253021 0.540731074774} O11 51 0.0 1
1 {} {0.433826763661 0.174743533061 0.600538724179} H10 52 0.0 1
8 {} {0.585045678659 0.178166973562 0.215889344527} O12 53 0.0 1
1 {} {0.68400537836 0.174522697051 0.155771621179} H11 54 0.0 1
14 {} {0.349087702594 0.307892073133 0.564806088339} Si32 55 0.0 1
14 {} {0.351390308891 0.38495016405 0.939744481869} Si33 56 0.0 1
14 {} {0.599502524261 0.308785398663 0.69354292869} Si34 57 0.0 1
14 {} {0.600283937163 0.386941573376 0.812026714045} Si35 58 0.0 1
14 {} {0.354301500034 0.537154197968 0.953576891726} Si36 59 0.0 1
14 {} {0.601113349061 0.541452179468 0.818966261717} Si37 60 0.0 1
14 {} {0.351712416117 0.463566890328 0.560423441294} Si38 61 0.0 1
14 {} {0.346193287079 0.229346390907 0.942690583288} Si39 62 0.0 1
14 {} {0.601632624846 0.465050513624 0.690713785966} Si40 63 0.0 1
14 {} {0.595997086605 0.230056958017 0.81458891874} Si41 64 0.0 1
8 {} {0.861571492311 0.590189916256 0.0436685037821} O13 65 0.0 1
1 {} {0.763302338368 0.594440849825 0.105561942157} H12 66 0.0 1
8 {} {0.596157706079 0.596968214024 0.743155431584} O14 67 0.0 1
14 {} {0.591641464396 0.662837082901 0.74315696708} Si42 68 0.0 1
8 {} {0.834876512541 0.177838121194 0.0408945071895} O15 69 0.0 1
1 {} {0.433860805504 0.174338316703 0.101190199787} H13 70 0.0 1
8 {} {0.584745799751 0.179266591311 0.714250563413} O16 71 0.0 1
1 {} {0.684079101258 0.175719407121 0.654257074008} H14 72 0.0 1
7 {} {0.445760154079 0.688539428113 0.643974840312} N 73 0.0 1
1 {} {0.441384511889 0.752714270634 0.648616955122} H16 74 0.0 1
9 {} {0.789207990426 0.680535904298 0.720951393335} F4 75 0.0 1
9 {} {0.264183605188 0.682038719722 0.392628693247} F5 76 0.0 1
9 {} {0.542085443756 0.679986857906 0.880717920498} F3 77 0.0 1
9 {} {0.139192829482 0.662995637073 0.587015459382} F1 78 0.0 1
9 {} {0.436191985333 0.79001231868 0.661221862788} F2 79 0.0 1
9 {} {0.552928114604 0.658008564917 0.455264554149} F6 80 0.0 1
@end
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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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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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