./iterations/neb0_image04_iter26.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.84834479722 0.307131298764 0.0629151429578} Si1 1 0.0 1
14 {} {0.848698183127 0.385129939371 0.444583661189} Si2 2 0.0 1
14 {} {0.098279671423 0.306995998534 0.193004351812} Si3 3 0.0 1
14 {} {0.0984372787433 0.383148918125 0.317858351703} Si4 4 0.0 1
14 {} {0.855758802141 0.541437797982 0.436794545812} Si5 5 0.0 1
14 {} {0.103495414978 0.537383238865 0.307188545195} Si6 6 0.0 1
14 {} {0.848497221482 0.458281220417 0.0656356685581} Si7 7 0.0 1
14 {} {0.844912203341 0.229318075401 0.442178817324} Si8 8 0.0 1
14 {} {0.0992679114201 0.458323365243 0.192719641862} Si9 9 0.0 1
14 {} {0.0948071456183 0.228570664721 0.313938065244} Si10 10 0.0 1
8 {} {0.358926608291 0.594744697067 0.517828990141} O1 11 0.0 1
14 {} {0.334177700227 0.659144036617 0.527180497858} Si11 12 0.0 1
8 {} {0.111858138535 0.589501905896 0.21151865045} O2 13 0.0 1
1 {} {0.0121537049454 0.59357024219 0.151226686305} H1 14 0.0 1
8 {} {0.333865844341 0.177848991276 0.541186412098} O3 15 0.0 1
1 {} {0.933051126085 0.174751156758 0.601596006746} H2 16 0.0 1
8 {} {0.083583181491 0.176935093074 0.215915518112} O4 17 0.0 1
1 {} {0.182696937218 0.173332984876 0.155861258901} H3 18 0.0 1
14 {} {0.848717511022 0.307665762273 0.564492663076} Si12 19 0.0 1
14 {} {0.849107582119 0.383671892062 0.939022911208} Si13 20 0.0 1
14 {} {0.0986070421572 0.308108953347 0.693920712443} Si14 21 0.0 1
14 {} {0.09943661997 0.386168027327 0.81258698402} Si15 22 0.0 1
14 {} {0.848475531015 0.537121881636 0.9494928785} Si16 23 0.0 1
14 {} {0.099021229557 0.54245165307 0.822505826228} Si17 24 0.0 1
14 {} {0.850026260441 0.464011690237 0.561711131208} Si18 25 0.0 1
14 {} {0.844984291288 0.228519094531 0.942696501307} Si19 26 0.0 1
14 {} {0.0990130407036 0.464878602093 0.692733298055} Si20 27 0.0 1
14 {} {0.0950151503916 0.229414617622 0.814830070723} Si21 28 0.0 1
8 {} {0.362425012117 0.588695911595 0.0464330722199} O5 29 0.0 1
1 {} {0.262210175709 0.593605000039 0.106045143089} H4 30 0.0 1
8 {} {0.129162980709 0.598974580745 0.754578477652} O6 31 0.0 1
1 {} {0.0352855774922 0.623137438457 0.730793527447} H5 32 0.0 1
8 {} {0.333685706759 0.176977303708 0.0411328847914} O7 33 0.0 1
1 {} {0.932871971135 0.173436214518 0.101234807781} H6 34 0.0 1
8 {} {0.0838857774623 0.178627774485 0.714470707784} O8 35 0.0 1
1 {} {0.183391763771 0.175019246771 0.654593896857} H7 36 0.0 1
14 {} {0.348326376668 0.307094726105 0.0629657724102} Si22 37 0.0 1
14 {} {0.349060429943 0.384869560623 0.444062227942} Si23 38 0.0 1
14 {} {0.598371589194 0.307151029891 0.192968879648} Si24 39 0.0 1
14 {} {0.599266296868 0.383197209637 0.317911487849} Si25 40 0.0 1
14 {} {0.354385120768 0.54094809828 0.435378416269} Si26 41 0.0 1
14 {} {0.606008721528 0.53843679956 0.308499652233} Si27 42 0.0 1
14 {} {0.350749523456 0.458308564562 0.0666528812504} Si28 43 0.0 1
14 {} {0.344920959668 0.22907642054 0.442044449403} Si29 44 0.0 1
14 {} {0.600554577973 0.458869151847 0.194770261031} Si30 45 0.0 1
14 {} {0.594934129158 0.228695171166 0.313884110245} Si31 46 0.0 1
8 {} {0.852295022127 0.594158140504 0.525818807873} O9 47 0.0 1
1 {} {0.943873910853 0.621470115701 0.521916017635} H8 48 0.0 1
8 {} {0.614030555753 0.589761407083 0.211211500804} O10 49 0.0 1
1 {} {0.513458150333 0.593860272771 0.151403528304} H9 50 0.0 1
8 {} {0.8337348603 0.178148218983 0.541483962731} O11 51 0.0 1
1 {} {0.433069487202 0.174423073791 0.601351780962} H10 52 0.0 1
8 {} {0.583895747704 0.177070168045 0.215833453676} O12 53 0.0 1
1 {} {0.682917029743 0.173463337737 0.155688662988} H11 54 0.0 1
14 {} {0.348354494817 0.307432639556 0.564367388035} Si32 55 0.0 1
14 {} {0.349537303446 0.383744113847 0.939537270083} Si33 56 0.0 1
14 {} {0.598502587804 0.307861629671 0.693501591364} Si34 57 0.0 1
14 {} {0.599270437492 0.385834518971 0.812242600265} Si35 58 0.0 1
14 {} {0.348455097503 0.53672064179 0.950876416944} Si36 59 0.0 1
14 {} {0.596815781537 0.54038819766 0.822531691411} Si37 60 0.0 1
14 {} {0.349749861363 0.463605258804 0.562656873522} Si38 61 0.0 1
14 {} {0.344920110373 0.228497647544 0.942802060965} Si39 62 0.0 1
14 {} {0.600223821857 0.464313952141 0.69254103177} Si40 63 0.0 1
14 {} {0.594916114955 0.22926325198 0.814823614319} Si41 64 0.0 1
8 {} {0.861976007569 0.589342236633 0.0444369916687} O13 65 0.0 1
1 {} {0.762548844108 0.593847504226 0.104762544573} H12 66 0.0 1
8 {} {0.593718938539 0.595467416197 0.743368426283} O14 67 0.0 1
14 {} {0.600207463594 0.661064263691 0.738953536536} Si42 68 0.0 1
8 {} {0.833843245076 0.177019979306 0.0410785367747} O15 69 0.0 1
1 {} {0.432794479452 0.173408854433 0.101208913689} H13 70 0.0 1
8 {} {0.583749463176 0.178397933253 0.714674166899} O16 71 0.0 1
1 {} {0.683187064069 0.174923544314 0.654680643581} H14 72 0.0 1
7 {} {0.463247711926 0.684144938442 0.634215261616} N 73 0.0 1
1 {} {0.439039814162 0.743698471464 0.652063247859} H16 74 0.0 1
9 {} {0.803672779733 0.674845699931 0.721102225962} F4 75 0.0 1
9 {} {0.362196415494 0.677845351029 0.388689472113} F5 76 0.0 1
9 {} {0.555303845758 0.680258324679 0.876271463097} F3 77 0.0 1
9 {} {0.127805490813 0.66855032356 0.55520698433} F1 78 0.0 1
9 {} {0.420047590541 0.781749257684 0.673668263248} F2 79 0.0 1
9 {} {0.591970332571 0.747171619966 0.507737946641} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end