iterations/neb0_image07_iter17.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849116689063 0.307697663524 0.062748446962} Si1 1 0.0 1
14 {} {0.849725817377 0.385279235168 0.444478413871} Si2 2 0.0 1
14 {} {0.0990344003157 0.307452976284 0.192470634383} Si3 3 0.0 1
14 {} {0.0991752115048 0.383477679309 0.31758146941} Si4 4 0.0 1
14 {} {0.859132348073 0.542310222367 0.437638125616} Si5 5 0.0 1
14 {} {0.102812472178 0.53759913732 0.305915173991} Si6 6 0.0 1
14 {} {0.847291662607 0.459009767986 0.0664087334478} Si7 7 0.0 1
14 {} {0.845470177536 0.229786026762 0.442096111819} Si8 8 0.0 1
14 {} {0.0992897125999 0.458553559553 0.192103937684} Si9 9 0.0 1
14 {} {0.0952643235453 0.229032754511 0.31387005968} Si10 10 0.0 1
8 {} {0.344445271865 0.592905611225 0.522621503984} O1 11 0.0 1
14 {} {0.33784572512 0.65970664743 0.520768335368} Si11 12 0.0 1
8 {} {0.112723322191 0.589588588969 0.209863186072} O2 13 0.0 1
1 {} {0.012821618495 0.59397817597 0.149750543169} H1 14 0.0 1
8 {} {0.33443975048 0.177997041868 0.540585397274} O3 15 0.0 1
1 {} {0.933428816898 0.175171404334 0.601213867835} H2 16 0.0 1
8 {} {0.0841660898256 0.177297989072 0.215969334803} O4 17 0.0 1
1 {} {0.183182133648 0.173786099906 0.155831870821} H3 18 0.0 1
14 {} {0.849655151493 0.308063284484 0.564971967903} Si12 19 0.0 1
14 {} {0.849322839343 0.384413069081 0.939087212348} Si13 20 0.0 1
14 {} {0.099320062782 0.309129156118 0.694319344576} Si14 21 0.0 1
14 {} {0.10025222246 0.387572190314 0.812802887993} Si15 22 0.0 1
14 {} {0.851117399225 0.537292962945 0.949631443876} Si16 23 0.0 1
14 {} {0.101675367475 0.54133668251 0.823774081785} Si17 24 0.0 1
14 {} {0.851012464044 0.464261881313 0.560872226065} Si18 25 0.0 1
14 {} {0.845500769227 0.229024323779 0.942518674584} Si19 26 0.0 1
14 {} {0.10046017056 0.465600780079 0.690522878502} Si20 27 0.0 1
14 {} {0.0956194701352 0.230143288561 0.814993990666} Si21 28 0.0 1
8 {} {0.363229103891 0.589316590306 0.0464470908067} O5 29 0.0 1
1 {} {0.262856516231 0.593864610724 0.106552808588} H4 30 0.0 1
8 {} {0.115981388637 0.601818958302 0.775862229593} O6 31 0.0 1
1 {} {0.0804094386435 0.627003513673 0.709165076697} H5 32 0.0 1
8 {} {0.334388170389 0.177501774453 0.0410670943425} O7 33 0.0 1
1 {} {0.93343643032 0.173953421065 0.101115059536} H6 34 0.0 1
8 {} {0.0845756364204 0.179495826508 0.71410908712} O8 35 0.0 1
1 {} {0.184081036659 0.17578197531 0.654274964862} H7 36 0.0 1
14 {} {0.34914243015 0.307712284087 0.0628799673403} Si22 37 0.0 1
14 {} {0.349805521509 0.384722560911 0.443551300338} Si23 38 0.0 1
14 {} {0.599197674769 0.307896550814 0.192413296417} Si24 39 0.0 1
14 {} {0.600266168245 0.383987287776 0.317814304566} Si25 40 0.0 1
14 {} {0.351235774699 0.53977320925 0.433603599679} Si26 41 0.0 1
14 {} {0.606840886975 0.540833918509 0.311651096591} Si27 42 0.0 1
14 {} {0.353120913233 0.458826020878 0.0682914480588} Si28 43 0.0 1
14 {} {0.345225248884 0.22946532814 0.441935045757} Si29 44 0.0 1
14 {} {0.601491796897 0.460702315014 0.19839753463} Si30 45 0.0 1
14 {} {0.595411785804 0.229402122063 0.314037902882} Si31 46 0.0 1
8 {} {0.864224914304 0.59249344003 0.534860009758} O9 47 0.0 1
1 {} {0.950012076309 0.621318300486 0.530143303278} H8 48 0.0 1
8 {} {0.615729260668 0.590960529403 0.210233205084} O10 49 0.0 1
1 {} {0.514514547513 0.594852345946 0.150542873927} H9 50 0.0 1
8 {} {0.834223288811 0.178420516694 0.541004775098} O11 51 0.0 1
1 {} {0.433474776959 0.174669969699 0.600873114198} H10 52 0.0 1
8 {} {0.584577911103 0.177746361519 0.215896768395} O12 53 0.0 1
1 {} {0.683560815232 0.174172625137 0.155738831329} H11 54 0.0 1
14 {} {0.34874510093 0.307724265705 0.564865090929} Si32 55 0.0 1
14 {} {0.350767805179 0.384501169225 0.939628809026} Si33 56 0.0 1
14 {} {0.599135238714 0.308441702497 0.693324227749} Si34 57 0.0 1
14 {} {0.599951556496 0.386531133578 0.812112284689} Si35 58 0.0 1
14 {} {0.35232058699 0.537013060412 0.951748155589} Si36 59 0.0 1
14 {} {0.600124327616 0.540594169536 0.822072829369} Si37 60 0.0 1
14 {} {0.35107581628 0.46318230935 0.561789680926} Si38 61 0.0 1
14 {} {0.345602218849 0.229034696612 0.942655030331} Si39 62 0.0 1
14 {} {0.601097242815 0.464773102995 0.690964615783} Si40 63 0.0 1
14 {} {0.59547570257 0.229778148827 0.814830232709} Si41 64 0.0 1
8 {} {0.862333678238 0.589931491912 0.043586899519} O13 65 0.0 1
1 {} {0.763169579621 0.593962582547 0.105076929196} H12 66 0.0 1
8 {} {0.593855687581 0.595683356849 0.74268684104} O14 67 0.0 1
14 {} {0.601237163827 0.660307507029 0.744723406427} Si42 68 0.0 1
8 {} {0.834456069863 0.177497099219 0.0409364283112} O15 69 0.0 1
1 {} {0.433439104783 0.174038151004 0.101197891672} H13 70 0.0 1
8 {} {0.58434297184 0.178940092287 0.71446316101} O16 71 0.0 1
1 {} {0.68369584438 0.175491537499 0.65440863622} H14 72 0.0 1
7 {} {0.452978126493 0.686550213622 0.64300343393} N 73 0.0 1
1 {} {0.442173465672 0.749084817289 0.648190420282} H16 74 0.0 1
9 {} {0.797184761714 0.679202781723 0.720318583586} F4 75 0.0 1
9 {} {0.294491698221 0.679348194881 0.383621748582} F5 76 0.0 1
9 {} {0.54425928462 0.680800989852 0.878244330163} F3 77 0.0 1
9 {} {0.135134153233 0.665639619451 0.5765417704} F1 78 0.0 1
9 {} {0.434805797331 0.788414600939 0.661895774651} F2 79 0.0 1
9 {} {0.569874753688 0.693806954912 0.483492470803} 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}}}
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@data
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@end
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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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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