./iterations/neb0_image07_iter23.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 {} {0.849093960042 0.307657998354 0.0627652736508} Si1 1 0.0 1
14 {} {0.849682771109 0.385235478416 0.444590917018} Si2 2 0.0 1
14 {} {0.0990135529377 0.30739972163 0.192583247616} Si3 3 0.0 1
14 {} {0.0989887578513 0.383478919645 0.317471335471} Si4 4 0.0 1
14 {} {0.858708459455 0.542246225827 0.437794723331} Si5 5 0.0 1
14 {} {0.102947807223 0.537638642633 0.306158741327} Si6 6 0.0 1
14 {} {0.847388363716 0.458989944656 0.0662852729021} Si7 7 0.0 1
14 {} {0.845447019032 0.229741319253 0.442157647457} Si8 8 0.0 1
14 {} {0.0993303484337 0.45859095933 0.19219505277} Si9 9 0.0 1
14 {} {0.0952340718559 0.228991624255 0.31381180805} Si10 10 0.0 1
8 {} {0.358031562264 0.596019094999 0.516210076109} O1 11 0.0 1
14 {} {0.336895015978 0.661779752853 0.519833647281} Si11 12 0.0 1
8 {} {0.112312786804 0.589551565153 0.210093122776} O2 13 0.0 1
1 {} {0.0129376189057 0.593819220937 0.150042951194} H1 14 0.0 1
8 {} {0.33445429746 0.178010145788 0.540606571644} O3 15 0.0 1
1 {} {0.93341289504 0.175162796064 0.601229915616} H2 16 0.0 1
8 {} {0.0841352353897 0.177259129198 0.215978843842} O4 17 0.0 1
1 {} {0.183156497156 0.173768996085 0.155843634755} H3 18 0.0 1
14 {} {0.849609236462 0.307993048367 0.564895320931} Si12 19 0.0 1
14 {} {0.849350541623 0.384396838683 0.939284123764} Si13 20 0.0 1
14 {} {0.0992859266401 0.309025014816 0.694325213292} Si14 21 0.0 1
14 {} {0.100102495506 0.387380618341 0.812749507738} Si15 22 0.0 1
14 {} {0.850156218866 0.537168319278 0.949625623335} Si16 23 0.0 1
14 {} {0.100905365736 0.542639352459 0.823596212461} Si17 24 0.0 1
14 {} {0.850867436341 0.464222080578 0.560825063122} Si18 25 0.0 1
14 {} {0.845492084612 0.228988192738 0.942601465268} Si19 26 0.0 1
14 {} {0.100163326241 0.465327995986 0.690630325805} Si20 27 0.0 1
14 {} {0.0955991203913 0.230090187685 0.814896980308} Si21 28 0.0 1
8 {} {0.363408539184 0.589124206976 0.0463573665052} O5 29 0.0 1
1 {} {0.26318816782 0.593758145001 0.106023613072} H4 30 0.0 1
8 {} {0.120527534912 0.602734573487 0.77594511783} O6 31 0.0 1
1 {} {0.0771702002669 0.624788636029 0.710712479225} H5 32 0.0 1
8 {} {0.334332372527 0.177433933561 0.0410575294154} O7 33 0.0 1
1 {} {0.933408178986 0.173920759384 0.101105686186} H6 34 0.0 1
8 {} {0.0845096414005 0.179413445896 0.714123500673} O8 35 0.0 1
1 {} {0.18403235738 0.17573609478 0.654309642986} H7 36 0.0 1
14 {} {0.349110718142 0.30765373702 0.0628744146927} Si22 37 0.0 1
14 {} {0.349680796687 0.384828769601 0.443571896565} Si23 38 0.0 1
14 {} {0.599167837856 0.307851615064 0.192542325492} Si24 39 0.0 1
14 {} {0.600287170941 0.383889318391 0.317907987717} Si25 40 0.0 1
14 {} {0.352756182418 0.541171683564 0.434123028642} Si26 41 0.0 1
14 {} {0.607126363279 0.540031908216 0.310382683607} Si27 42 0.0 1
14 {} {0.35296168347 0.458917861595 0.0680762869835} Si28 43 0.0 1
14 {} {0.345243869011 0.229453952288 0.441973491934} Si29 44 0.0 1
14 {} {0.601608224631 0.460262553788 0.197595887239} Si30 45 0.0 1
14 {} {0.595412150189 0.229358796025 0.313964406671} Si31 46 0.0 1
8 {} {0.862564852497 0.592537867219 0.534090420401} O9 47 0.0 1
1 {} {0.948188207244 0.621132717734 0.527430856062} H8 48 0.0 1
8 {} {0.614175758772 0.591124375403 0.211850638071} O10 49 0.0 1
1 {} {0.514638323957 0.594558321859 0.151118327908} H9 50 0.0 1
8 {} {0.834224231124 0.178383811941 0.541002271689} O11 51 0.0 1
1 {} {0.433493093617 0.174678275406 0.600879878051} H10 52 0.0 1
8 {} {0.584556484482 0.17769513705 0.21591779616} O12 53 0.0 1
1 {} {0.683516534968 0.17413840352 0.155741150498} H11 54 0.0 1
14 {} {0.348771798875 0.307732714869 0.564773395094} Si32 55 0.0 1
14 {} {0.350562436855 0.384486456211 0.939857079222} Si33 56 0.0 1
14 {} {0.599148290893 0.308400047346 0.693428740711} Si34 57 0.0 1
14 {} {0.599887548393 0.386494381693 0.812084647347} Si35 58 0.0 1
14 {} {0.351670600018 0.536988979261 0.951500400854} Si36 59 0.0 1
14 {} {0.59983524738 0.539966879837 0.823671794617} Si37 60 0.0 1
14 {} {0.351024005909 0.463554142553 0.561989564266} Si38 61 0.0 1
14 {} {0.345582790251 0.228983999686 0.942721867187} Si39 62 0.0 1
14 {} {0.601178874853 0.464773374175 0.691441379911} Si40 63 0.0 1
14 {} {0.595467845868 0.229723891247 0.814754553268} Si41 64 0.0 1
8 {} {0.862091642074 0.589780579305 0.0435841290614} O13 65 0.0 1
1 {} {0.763514369908 0.593936404362 0.104560621867} H12 66 0.0 1
8 {} {0.594787294012 0.595200270481 0.743374634153} O14 67 0.0 1
14 {} {0.601693302179 0.66003312666 0.74517002332} Si42 68 0.0 1
8 {} {0.834422013022 0.177441051455 0.0409315218424} O15 69 0.0 1
1 {} {0.433374767265 0.174008711928 0.101199633358} H13 70 0.0 1
8 {} {0.584325660125 0.17886953995 0.714491609494} O16 71 0.0 1
1 {} {0.683672487693 0.175451151158 0.654438505013} H14 72 0.0 1
7 {} {0.449458906332 0.685620678571 0.645575391388} N 73 0.0 1
1 {} {0.439843918576 0.750147701154 0.650809795156} H16 74 0.0 1
9 {} {0.79795674324 0.679308333069 0.719674015241} F4 75 0.0 1
9 {} {0.289994882488 0.677054253873 0.380150926706} F5 76 0.0 1
9 {} {0.545249060067 0.680769833726 0.879057125288} F3 77 0.0 1
9 {} {0.128975406173 0.666886309902 0.576863885153} F1 78 0.0 1
9 {} {0.434899360962 0.788546449485 0.661450468913} F2 79 0.0 1
9 {} {0.576661240737 0.69312295412 0.486934307843} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end