iterations/neb0_image06_iter41.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 {} {0.849121211575 0.307628686519 0.0637161908389} Si1 1 0.0 1
14 {} {0.84992042754 0.385148023678 0.443570028597} Si2 2 0.0 1
14 {} {0.0990641462534 0.307435841641 0.191905011254} Si3 3 0.0 1
14 {} {0.0990916521634 0.383581473195 0.318575208699} Si4 4 0.0 1
14 {} {0.856112943789 0.540430458736 0.436493105025} Si5 5 0.0 1
14 {} {0.103266796551 0.537714057781 0.307787469195} Si6 6 0.0 1
14 {} {0.850104073979 0.458922105548 0.0663338556038} Si7 7 0.0 1
14 {} {0.845334667575 0.229710603198 0.441840372026} Si8 8 0.0 1
14 {} {0.100044683058 0.458705612444 0.191613512005} Si9 9 0.0 1
14 {} {0.095170886162 0.228962489911 0.314184619594} Si10 10 0.0 1
8 {} {0.36012409223 0.593048625816 0.518405057467} O1 11 0.0 1
14 {} {0.314800070507 0.655469538556 0.520134237574} Si11 12 0.0 1
8 {} {0.111326516005 0.590188957266 0.211709330771} O2 13 0.0 1
1 {} {0.0120971182087 0.593094322841 0.150245058075} H1 14 0.0 1
8 {} {0.334552296069 0.178043922279 0.540588969573} O3 15 0.0 1
1 {} {0.933488398834 0.175259095239 0.601355814026} H2 16 0.0 1
8 {} {0.084181512463 0.177099870383 0.216159052096} O4 17 0.0 1
1 {} {0.183163819368 0.173847333837 0.155757587958} H3 18 0.0 1
14 {} {0.849392717861 0.307975801447 0.565779634483} Si12 19 0.0 1
14 {} {0.849413296489 0.38414547551 0.937983908528} Si13 20 0.0 1
14 {} {0.0993620342692 0.308934248948 0.693158689012} Si14 21 0.0 1
14 {} {0.100085521611 0.387419889312 0.813956283214} Si15 22 0.0 1
14 {} {0.849720521511 0.537690786701 0.947723543539} Si16 23 0.0 1
14 {} {0.103632020154 0.54206793343 0.826539145715} Si17 24 0.0 1
14 {} {0.85098009456 0.463826813003 0.564014041286} Si18 25 0.0 1
14 {} {0.845314651778 0.228961072522 0.942286823051} Si19 26 0.0 1
14 {} {0.0996901016764 0.466665437237 0.691547920822} Si20 27 0.0 1
14 {} {0.0955358748958 0.229950792388 0.815347800422} Si21 28 0.0 1
8 {} {0.364622617873 0.589163147703 0.0462815118282} O5 29 0.0 1
1 {} {0.26405997129 0.59359640138 0.10527427602} H4 30 0.0 1
8 {} {0.144113673027 0.604167410785 0.767340715673} O6 31 0.0 1
1 {} {0.0523546993029 0.619003344505 0.721581457661} H5 32 0.0 1
8 {} {0.334316654089 0.177244639893 0.0408970431814} O7 33 0.0 1
1 {} {0.933391023065 0.173966565819 0.1011462898} H6 34 0.0 1
8 {} {0.0845234712626 0.179144621052 0.714379099902} O8 35 0.0 1
1 {} {0.184002631294 0.17574200483 0.654270214114} H7 36 0.0 1
14 {} {0.349162591813 0.307656531399 0.0637812250012} Si22 37 0.0 1
14 {} {0.348948556215 0.385729151809 0.443135660942} Si23 38 0.0 1
14 {} {0.599110314247 0.307683929101 0.191918370458} Si24 39 0.0 1
14 {} {0.599906429605 0.383777420441 0.319207733447} Si25 40 0.0 1
14 {} {0.355251949519 0.537588720527 0.428757544631} Si26 41 0.0 1
14 {} {0.607733203456 0.538738295315 0.309073890014} Si27 42 0.0 1
14 {} {0.35141334819 0.458541679474 0.0689107040082} Si28 43 0.0 1
14 {} {0.345250807807 0.229578888006 0.441599145129} Si29 44 0.0 1
14 {} {0.60166073043 0.459409902137 0.193477499798} Si30 45 0.0 1
14 {} {0.59537551659 0.229290522168 0.314269644339} Si31 46 0.0 1
8 {} {0.857418666749 0.592616065918 0.533453903062} O9 47 0.0 1
1 {} {0.939582707179 0.620952652574 0.518845770851} H8 48 0.0 1
8 {} {0.613529181092 0.591564777295 0.213709038067} O10 49 0.0 1
1 {} {0.513514497889 0.593588098629 0.152576850534} H9 50 0.0 1
8 {} {0.834282511446 0.17823056352 0.540907783679} O11 51 0.0 1
1 {} {0.433696856686 0.174861062983 0.601001316297} H10 52 0.0 1
8 {} {0.584547630782 0.177509666183 0.216068415586} O12 53 0.0 1
1 {} {0.68349507269 0.174201742664 0.155674986526} H11 54 0.0 1
14 {} {0.348940400532 0.308114273962 0.565375211185} Si32 55 0.0 1
14 {} {0.350126907876 0.384378081714 0.938794461013} Si33 56 0.0 1
14 {} {0.599070372081 0.308372120157 0.692628741753} Si34 57 0.0 1
14 {} {0.599441017686 0.386283289848 0.813791374496} Si35 58 0.0 1
14 {} {0.348933969761 0.536358926167 0.951521290566} Si36 59 0.0 1
14 {} {0.596734300719 0.538672425477 0.826044009324} Si37 60 0.0 1
14 {} {0.349682152417 0.464593012111 0.564507710102} Si38 61 0.0 1
14 {} {0.345541780629 0.228930532016 0.94242285457} Si39 62 0.0 1
14 {} {0.600475136176 0.464467590762 0.689922559767} Si40 63 0.0 1
14 {} {0.595332946705 0.229646275974 0.815085034945} Si41 64 0.0 1
8 {} {0.861092186619 0.590330974409 0.0441388431544} O13 65 0.0 1
1 {} {0.761930474896 0.594036278598 0.104964774955} H12 66 0.0 1
8 {} {0.593902724198 0.594815687807 0.743154219475} O14 67 0.0 1
14 {} {0.602906712089 0.658453756258 0.739233145116} Si42 68 0.0 1
8 {} {0.834457863915 0.177278260418 0.040731787497} O15 69 0.0 1
1 {} {0.433287020322 0.174044100058 0.101298942711} H13 70 0.0 1
8 {} {0.584430873193 0.17863762545 0.714702533054} O16 71 0.0 1
1 {} {0.683753512272 0.175455707574 0.654388387374} H14 72 0.0 1
7 {} {0.476935599928 0.688691082804 0.612677400024} N 73 0.0 1
1 {} {0.430068973922 0.753635691518 0.65769710359} H16 74 0.0 1
9 {} {0.797175207247 0.680186501064 0.716095421338} F4 75 0.0 1
9 {} {0.31015108574 0.679866649834 0.383708130366} F5 76 0.0 1
9 {} {0.539328518992 0.682816071582 0.867098390651} F3 77 0.0 1
9 {} {0.124228577349 0.670180805381 0.573943279896} F1 78 0.0 1
9 {} {0.430061080543 0.792558479246 0.666546326967} F2 79 0.0 1
9 {} {0.598695863333 0.698153019397 0.52752701505} 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
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end