./iterations/neb0_image06_iter69.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849349836033 0.307863943587 0.0634535665191} Si1 1 0.0 1
14 {} {0.849668577314 0.385112915611 0.444450116851} Si2 2 0.0 1
14 {} {0.0993857044333 0.307632602234 0.192725372883} Si3 3 0.0 1
14 {} {0.099145411198 0.383633654033 0.318801596174} Si4 4 0.0 1
14 {} {0.856598753574 0.539586552448 0.436959302077} Si5 5 0.0 1
14 {} {0.102168552036 0.536964567531 0.307207605226} Si6 6 0.0 1
14 {} {0.851315620947 0.459314329116 0.0635559405167} Si7 7 0.0 1
14 {} {0.845474201605 0.22984666532 0.442045162995} Si8 8 0.0 1
14 {} {0.0990525652636 0.458433138431 0.191755783439} Si9 9 0.0 1
14 {} {0.0953424893596 0.229222744411 0.314184462244} Si10 10 0.0 1
8 {} {0.345839310418 0.593762476554 0.513962186103} O1 11 0.0 1
14 {} {0.31945357445 0.656080986497 0.522169535829} Si11 12 0.0 1
8 {} {0.109969474083 0.590033842694 0.212442603638} O2 13 0.0 1
1 {} {0.0114211241769 0.593343441557 0.15108424183} H1 14 0.0 1
8 {} {0.334781888349 0.178491946532 0.540749416456} O3 15 0.0 1
1 {} {0.933601989859 0.175312729821 0.601325328032} H2 16 0.0 1
8 {} {0.0845096434778 0.177387471938 0.216204225216} O4 17 0.0 1
1 {} {0.183253680178 0.173961244899 0.15586819036} H3 18 0.0 1
14 {} {0.849734786042 0.308000958787 0.56542686441} Si12 19 0.0 1
14 {} {0.850406112029 0.384238786337 0.937892506094} Si13 20 0.0 1
14 {} {0.0997960320002 0.309266974071 0.693680439414} Si14 21 0.0 1
14 {} {0.100049634069 0.38748433035 0.812314466824} Si15 22 0.0 1
14 {} {0.852513629088 0.538497432957 0.947598626066} Si16 23 0.0 1
14 {} {0.108065683757 0.541423684434 0.828642214619} Si17 24 0.0 1
14 {} {0.85100493515 0.463338465507 0.56418957667} Si18 25 0.0 1
14 {} {0.845572729699 0.229181420859 0.942437984647} Si19 26 0.0 1
14 {} {0.0996979834421 0.466219303811 0.693604696132} Si20 27 0.0 1
14 {} {0.0957808470574 0.230358407312 0.814970830053} Si21 28 0.0 1
8 {} {0.36576685926 0.589144667914 0.0481536643096} O5 29 0.0 1
1 {} {0.263961724905 0.593957445735 0.105922526158} H4 30 0.0 1
8 {} {0.140486934565 0.59970945462 0.761787529643} O6 31 0.0 1
1 {} {0.0419064948383 0.618698661715 0.725634512257} H5 32 0.0 1
8 {} {0.334610675474 0.177400018846 0.0409369281662} O7 33 0.0 1
1 {} {0.933467699685 0.174054888789 0.101053999165} H6 34 0.0 1
8 {} {0.0848439804462 0.17944324134 0.714461692071} O8 35 0.0 1
1 {} {0.184095510048 0.175909046994 0.654410338024} H7 36 0.0 1
14 {} {0.34925835151 0.307609878746 0.0634450054978} Si22 37 0.0 1
14 {} {0.349521280534 0.38540480373 0.443715200448} Si23 38 0.0 1
14 {} {0.599191419638 0.30802530303 0.192921680054} Si24 39 0.0 1
14 {} {0.600264393335 0.384170894958 0.318886712857} Si25 40 0.0 1
14 {} {0.353672349464 0.538088397874 0.430407448826} Si26 41 0.0 1
14 {} {0.608352987417 0.538093917844 0.309106632163} Si27 42 0.0 1
14 {} {0.352350429463 0.457753488656 0.0693851760688} Si28 43 0.0 1
14 {} {0.345264953276 0.229987276228 0.441868659412} Si29 44 0.0 1
14 {} {0.604389433854 0.459042496046 0.19239119153} Si30 45 0.0 1
14 {} {0.595379923645 0.229444214074 0.314238213455} Si31 46 0.0 1
8 {} {0.858580112239 0.591289326381 0.53361977532} O9 47 0.0 1
1 {} {0.929895851249 0.622080301139 0.51356079325} H8 48 0.0 1
8 {} {0.613696344388 0.5909715999 0.21404265311} O10 49 0.0 1
1 {} {0.513456421786 0.593830762368 0.153314862599} H9 50 0.0 1
8 {} {0.834626960578 0.178335160061 0.540921465972} O11 51 0.0 1
1 {} {0.433862494979 0.175102680591 0.60090831738} H10 52 0.0 1
8 {} {0.584811065566 0.177664467646 0.216059957651} O12 53 0.0 1
1 {} {0.68357634359 0.174290850546 0.155706006133} H11 54 0.0 1
14 {} {0.348918161139 0.30823392098 0.564667907648} Si32 55 0.0 1
14 {} {0.349363675136 0.384066115418 0.938804142498} Si33 56 0.0 1
14 {} {0.5988877797 0.308421240991 0.692876712255} Si34 57 0.0 1
14 {} {0.5995200174 0.38614769294 0.813212523793} Si35 58 0.0 1
14 {} {0.355651267221 0.536002930724 0.953956330161} Si36 59 0.0 1
14 {} {0.600534474104 0.539295085205 0.8242668219} Si37 60 0.0 1
14 {} {0.348889648953 0.463318234297 0.564739609646} Si38 61 0.0 1
14 {} {0.345578983963 0.22907260556 0.942579693067} Si39 62 0.0 1
14 {} {0.600063328441 0.464187860655 0.691632912219} Si40 63 0.0 1
14 {} {0.595406801279 0.229821630502 0.814902429753} Si41 64 0.0 1
8 {} {0.859800569559 0.590783189602 0.0443864964995} O13 65 0.0 1
1 {} {0.760736319822 0.594265866294 0.105487596807} H12 66 0.0 1
8 {} {0.591358725748 0.595897200082 0.742835817866} O14 67 0.0 1
14 {} {0.59945868786 0.658725483977 0.738468159548} Si42 68 0.0 1
8 {} {0.834715980912 0.177448626706 0.0406988485195} O15 69 0.0 1
1 {} {0.43340940054 0.174119473846 0.101290338291} H13 70 0.0 1
8 {} {0.584827887203 0.178770541521 0.714745638553} O16 71 0.0 1
1 {} {0.683936843492 0.175492934356 0.654487856371} H14 72 0.0 1
7 {} {0.482032691709 0.685878181967 0.613536184081} N 73 0.0 1
1 {} {0.428771019093 0.756752502471 0.657173361707} H16 74 0.0 1
9 {} {0.794506272134 0.678635400781 0.717904848712} F4 75 0.0 1
9 {} {0.323546465137 0.682631248327 0.389958793269} F5 76 0.0 1
9 {} {0.525104120922 0.684438003901 0.861528073322} F3 77 0.0 1
9 {} {0.128764217024 0.668778154575 0.574816559936} F1 78 0.0 1
9 {} {0.425172624243 0.793594531865 0.669285270282} F2 79 0.0 1
9 {} {0.614840985384 0.696157344067 0.519444566807} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@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
@end
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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