iterations/neb0_image08_iter54.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 {} {0.849388983567 0.307650716404 0.0628079726115} Si1 1 0.0 1
14 {} {0.849923886581 0.385162624378 0.444492101367} Si2 2 0.0 1
14 {} {0.0993595112027 0.307436804468 0.192793806252} Si3 3 0.0 1
14 {} {0.0996329942132 0.383451476429 0.317979281658} Si4 4 0.0 1
14 {} {0.859057181009 0.541934092565 0.438523914532} Si5 5 0.0 1
14 {} {0.105072658669 0.538277166648 0.306602188631} Si6 6 0.0 1
14 {} {0.850190151121 0.458652911169 0.0660252034303} Si7 7 0.0 1
14 {} {0.845574335606 0.229752352701 0.442230367216} Si8 8 0.0 1
14 {} {0.10033697405 0.458856938309 0.194015890732} Si9 9 0.0 1
14 {} {0.095423770832 0.229005348264 0.313747565909} Si10 10 0.0 1
8 {} {0.361671087816 0.595058011938 0.517988333646} O1 11 0.0 1
14 {} {0.352561093956 0.661796992928 0.516061644653} Si11 12 0.0 1
8 {} {0.112247058486 0.589480488978 0.208994092606} O2 13 0.0 1
1 {} {0.0118267315706 0.593814125027 0.149525792587} H1 14 0.0 1
8 {} {0.334656871858 0.178264415991 0.540615458611} O3 15 0.0 1
1 {} {0.933550471705 0.175130521696 0.601174520242} H2 16 0.0 1
8 {} {0.0843084452271 0.177292207571 0.215952786391} O4 17 0.0 1
1 {} {0.183295604355 0.173736953854 0.155795637182} H3 18 0.0 1
14 {} {0.849719670998 0.30799057685 0.564961584251} Si12 19 0.0 1
14 {} {0.84991868988 0.384223881223 0.938798239824} Si13 20 0.0 1
14 {} {0.099726319352 0.309206137365 0.694256137554} Si14 21 0.0 1
14 {} {0.100408508172 0.387778679206 0.812480595984} Si15 22 0.0 1
14 {} {0.850960241318 0.537324813783 0.950992844391} Si16 23 0.0 1
14 {} {0.101888609702 0.542856281814 0.82275641942} Si17 24 0.0 1
14 {} {0.850891631053 0.464111074733 0.561402549553} Si18 25 0.0 1
14 {} {0.845607625604 0.229018841475 0.942639548323} Si19 26 0.0 1
14 {} {0.100576447177 0.466708712005 0.69164245024} Si20 27 0.0 1
14 {} {0.09579881422 0.230158790783 0.814875187157} Si21 28 0.0 1
8 {} {0.364182274094 0.588910587172 0.0470011376107} O5 29 0.0 1
1 {} {0.263553831663 0.594120158872 0.106264241612} H4 30 0.0 1
8 {} {0.122103335234 0.603667318278 0.77835549012} O6 31 0.0 1
1 {} {0.0911911349597 0.624197433239 0.704194868667} H5 32 0.0 1
8 {} {0.3344848484 0.177495673337 0.0410789441338} O7 33 0.0 1
1 {} {0.933554055155 0.173876846311 0.101047651923} H6 34 0.0 1
8 {} {0.0846290165936 0.179530707309 0.71404963693} O8 35 0.0 1
1 {} {0.184161067439 0.175754166026 0.654256851884} H7 36 0.0 1
14 {} {0.349200920128 0.307676305119 0.0627755332963} Si22 37 0.0 1
14 {} {0.349425058094 0.386036856658 0.444676000113} Si23 38 0.0 1
14 {} {0.599202071719 0.30780516121 0.192727102393} Si24 39 0.0 1
14 {} {0.599804851493 0.383779895454 0.318475041743} Si25 40 0.0 1
14 {} {0.356712173541 0.542249156247 0.434223400636} Si26 41 0.0 1
14 {} {0.60900397498 0.53970442781 0.308570471957} Si27 42 0.0 1
14 {} {0.352129394417 0.458494889718 0.0679333672856} Si28 43 0.0 1
14 {} {0.345410710611 0.229730222505 0.44206021725} Si29 44 0.0 1
14 {} {0.602722064035 0.45970404352 0.195934707344} Si30 45 0.0 1
14 {} {0.595535648695 0.229365732392 0.313868097648} Si31 46 0.0 1
8 {} {0.869208037521 0.591527418946 0.535871938925} O9 47 0.0 1
1 {} {0.944775617279 0.622723797544 0.523928719735} H8 48 0.0 1
8 {} {0.615783270535 0.590983008994 0.211202801951} O10 49 0.0 1
1 {} {0.514056928261 0.5949994862 0.152584482722} H9 50 0.0 1
8 {} {0.834382151627 0.178360848096 0.540926723933} O11 51 0.0 1
1 {} {0.433766759548 0.174721843298 0.600772987097} H10 52 0.0 1
8 {} {0.584669265642 0.177727408581 0.215845955015} O12 53 0.0 1
1 {} {0.68367341325 0.174143597483 0.15570588488} H11 54 0.0 1
14 {} {0.349065070709 0.308317762914 0.564284384151} Si32 55 0.0 1
14 {} {0.350231002113 0.384360909051 0.939548559464} Si33 56 0.0 1
14 {} {0.599120994737 0.308451062635 0.693581162486} Si34 57 0.0 1
14 {} {0.59972183652 0.386498386314 0.812441788691} Si35 58 0.0 1
14 {} {0.351655228147 0.536731034942 0.952982010252} Si36 59 0.0 1
14 {} {0.599551596083 0.540653169132 0.821388242549} Si37 60 0.0 1
14 {} {0.350537131567 0.465257821652 0.561032086879} Si38 61 0.0 1
14 {} {0.345782426248 0.229011356244 0.942765236576} Si39 62 0.0 1
14 {} {0.600337608141 0.464794813269 0.691483014403} Si40 63 0.0 1
14 {} {0.59557702575 0.229731326134 0.814632734004} Si41 64 0.0 1
8 {} {0.861028166762 0.589744666038 0.0445881912516} O13 65 0.0 1
1 {} {0.761747035138 0.594618258024 0.105297147287} H12 66 0.0 1
8 {} {0.596451104727 0.596294229626 0.745885384427} O14 67 0.0 1
14 {} {0.589600788826 0.661794010468 0.747809586309} Si42 68 0.0 1
8 {} {0.834559141624 0.177488774863 0.0409074664913} O15 69 0.0 1
1 {} {0.433502293926 0.173991688805 0.101234916085} H13 70 0.0 1
8 {} {0.584542645988 0.178884286468 0.714452772225} O16 71 0.0 1
1 {} {0.683863981283 0.175373066607 0.65439515076} H14 72 0.0 1
7 {} {0.437371765471 0.688481782545 0.652746952756} N 73 0.0 1
1 {} {0.434944036024 0.752606364754 0.659156129061} H16 74 0.0 1
9 {} {0.784777418404 0.679728731712 0.717787426024} F4 75 0.0 1
9 {} {0.275361382311 0.680955542259 0.383978443476} F5 76 0.0 1
9 {} {0.551824067542 0.678600202988 0.887394863729} F3 77 0.0 1
9 {} {0.14073430417 0.663520045693 0.575218174515} F1 78 0.0 1
9 {} {0.436204733832 0.791689961141 0.658546337313} F2 79 0.0 1
9 {} {0.557053690629 0.675436126851 0.466248827264} 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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@data
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@Columns Subset
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