iterations/neb0_image06_iter1.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 {} {0.848920513498 0.307566140068 0.0626673306136} Si1 1 0.0 1
14 {} {0.849496912456 0.385258439518 0.444361781872} Si2 2 0.0 1
14 {} {0.0988082733766 0.307365559048 0.192658336349} Si3 3 0.0 1
14 {} {0.0991550726298 0.383374469425 0.317788196343} Si4 4 0.0 1
14 {} {0.858025178852 0.54236053498 0.438256572803} Si5 5 0.0 1
14 {} {0.103116685341 0.537520027071 0.305797209916} Si6 6 0.0 1
14 {} {0.847584309813 0.458753319884 0.0662068489603} Si7 7 0.0 1
14 {} {0.845290835344 0.229673123269 0.442166748648} Si8 8 0.0 1
14 {} {0.0991624857691 0.458473555674 0.192292787485} Si9 9 0.0 1
14 {} {0.0951352067362 0.22893863068 0.313846620122} Si10 10 0.0 1
8 {} {0.33265437579 0.590171698705 0.52683918621} O1 11 0.0 1
14 {} {0.349549643711 0.655702018277 0.518480020736} Si11 12 0.0 1
8 {} {0.112605153663 0.589611015023 0.20992573775} O2 13 0.0 1
1 {} {0.0126603907152 0.593964855139 0.150006488284} H1 14 0.0 1
8 {} {0.334262486551 0.17793097804 0.540717857072} O3 15 0.0 1
1 {} {0.933291047657 0.175076345601 0.601327746823} H2 16 0.0 1
8 {} {0.0840538960551 0.177217405149 0.215996239262} O4 17 0.0 1
1 {} {0.183014542055 0.173686697845 0.15583692927} H3 18 0.0 1
14 {} {0.849348353529 0.308000494146 0.564770459077} Si12 19 0.0 1
14 {} {0.849353445435 0.384191241066 0.938915358605} Si13 20 0.0 1
14 {} {0.0990736164052 0.308908907375 0.694294649108} Si14 21 0.0 1
14 {} {0.100110770664 0.387345022485 0.812789232329} Si15 22 0.0 1
14 {} {0.851862075527 0.537338353935 0.950322970149} Si16 23 0.0 1
14 {} {0.10219790863 0.542312299071 0.820778757037} Si17 24 0.0 1
14 {} {0.850947986801 0.464282057918 0.561104107507} Si18 25 0.0 1
14 {} {0.845271403372 0.228917942687 0.94260432005} Si19 26 0.0 1
14 {} {0.100502504083 0.465688317285 0.691231561264} Si20 27 0.0 1
14 {} {0.0954017908462 0.229990313457 0.814970271654} Si21 28 0.0 1
8 {} {0.362465945251 0.58928126214 0.0464376965717} O5 29 0.0 1
1 {} {0.262606441475 0.593845682494 0.106805690016} H4 30 0.0 1
8 {} {0.108252639642 0.601148686425 0.765563358448} O6 31 0.0 1
1 {} {0.0762867099991 0.624669579411 0.719948356181} H5 32 0.0 1
8 {} {0.334253181596 0.17738999917 0.0410636246849} O7 33 0.0 1
1 {} {0.933246369471 0.173850260255 0.101179382499} H6 34 0.0 1
8 {} {0.0844550255114 0.179302049318 0.714257438952} O8 35 0.0 1
1 {} {0.18387347645 0.17562157037 0.654346236579} H7 36 0.0 1
14 {} {0.348903815584 0.30757480376 0.0627834299653} Si22 37 0.0 1
14 {} {0.349698474718 0.38467799686 0.443743244691} Si23 38 0.0 1
14 {} {0.59899437349 0.307697128368 0.192607597455} Si24 39 0.0 1
14 {} {0.599950922031 0.383796352878 0.317773157505} Si25 40 0.0 1
14 {} {0.351306864296 0.539664650307 0.435383924197} Si26 41 0.0 1
14 {} {0.605796808233 0.541251697876 0.311710696711} Si27 42 0.0 1
14 {} {0.35248529364 0.458547353028 0.06789147278} Si28 43 0.0 1
14 {} {0.345060102226 0.229374388515 0.442083277017} Si29 44 0.0 1
14 {} {0.60129938664 0.460569773768 0.197851725772} Si30 45 0.0 1
14 {} {0.595204977093 0.229242818877 0.313910361688} Si31 46 0.0 1
8 {} {0.863098053339 0.592714324975 0.531870638832} O9 47 0.0 1
1 {} {0.948756087838 0.621249342304 0.530563244752} H8 48 0.0 1
8 {} {0.616779577017 0.590227392638 0.208385868853} O10 49 0.0 1
1 {} {0.51444501636 0.594756876591 0.150622645103} H9 50 0.0 1
8 {} {0.834096473017 0.178349267689 0.541127665821} O11 51 0.0 1
1 {} {0.433271030768 0.174617080368 0.601014667743} H10 52 0.0 1
8 {} {0.584425808194 0.177571271766 0.215894196857} O12 53 0.0 1
1 {} {0.683368095532 0.174009228091 0.155712022334} H11 54 0.0 1
14 {} {0.348590272624 0.307619407812 0.564618482484} Si32 55 0.0 1
14 {} {0.350498048332 0.384276981885 0.939396582089} Si33 56 0.0 1
14 {} {0.598875240587 0.30830857774 0.693433783145} Si34 57 0.0 1
14 {} {0.599869127286 0.386328303851 0.812111610224} Si35 58 0.0 1
14 {} {0.352023348665 0.536968342541 0.95249529075} Si36 59 0.0 1
14 {} {0.599553091185 0.540740114486 0.820407663765} Si37 60 0.0 1
14 {} {0.350602449103 0.463129820049 0.5615845025} Si38 61 0.0 1
14 {} {0.345350107634 0.228935345538 0.942750052212} Si39 62 0.0 1
14 {} {0.600850475568 0.464545395633 0.691124160606} Si40 63 0.0 1
14 {} {0.595259214372 0.229675166419 0.814814435102} Si41 64 0.0 1
8 {} {0.862026848819 0.589867440706 0.043831680388} O13 65 0.0 1
1 {} {0.762790423824 0.593874327052 0.105430441053} H12 66 0.0 1
8 {} {0.594150014095 0.596025216617 0.742868739918} O14 67 0.0 1
14 {} {0.596191791064 0.661190547692 0.740723155186} Si42 68 0.0 1
8 {} {0.834336281105 0.177381871937 0.0409480848633} O15 69 0.0 1
1 {} {0.433270089419 0.173893639774 0.101206563799} H13 70 0.0 1
8 {} {0.584209961187 0.178831331522 0.714557690231} O16 71 0.0 1
1 {} {0.683512732213 0.175386182532 0.654469300222} H14 72 0.0 1
7 {} {0.461203488304 0.686365270007 0.63362084103} N 73 0.0 1
1 {} {0.44790025239 0.742508134557 0.644138791408} H16 74 0.0 1
9 {} {0.796321578124 0.677648284885 0.721720792016} F4 75 0.0 1
9 {} {0.318697197268 0.681643936465 0.394062102976} F5 76 0.0 1
9 {} {0.548048245517 0.680478205875 0.876684393656} F3 77 0.0 1
9 {} {0.143034146804 0.665643768244 0.568807901704} F1 78 0.0 1
9 {} {0.431682869823 0.79242682937 0.664321694128} F2 79 0.0 1
9 {} {0.553957569975 0.710121265749 0.496636647242} 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