./iterations/neb0_image09_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849559365055 0.308060496869 0.0623846741619} Si1 1 0.0 1
14 {} {0.850242168662 0.385375420297 0.444297321366} Si2 2 0.0 1
14 {} {0.0995098724645 0.30771385658 0.192374265949} Si3 3 0.0 1
14 {} {0.0996878150366 0.383673054908 0.317570887171} Si4 4 0.0 1
14 {} {0.860671838096 0.543212660802 0.43964517978} Si5 5 0.0 1
14 {} {0.102880255104 0.53774105883 0.304617637283} Si6 6 0.0 1
14 {} {0.84688044483 0.459252682866 0.0667305887425} Si7 7 0.0 1
14 {} {0.845956862459 0.230099950469 0.442253373905} Si8 8 0.0 1
14 {} {0.0992946778623 0.458717129735 0.192027949726} Si9 9 0.0 1
14 {} {0.0956639136809 0.22929747186 0.313590077931} Si10 10 0.0 1
8 {} {0.329163106013 0.591378846857 0.526011235726} O1 11 0.0 1
14 {} {0.348817543355 0.658627669911 0.517827132398} Si11 12 0.0 1
8 {} {0.113215221219 0.589514005511 0.208435646716} O2 13 0.0 1
1 {} {0.0132233781646 0.594416601523 0.148891220635} H1 14 0.0 1
8 {} {0.334831185661 0.178085537953 0.540238815244} O3 15 0.0 1
1 {} {0.933725172972 0.175374415499 0.600941220364} H2 16 0.0 1
8 {} {0.0845480107992 0.177540167865 0.215925098317} O4 17 0.0 1
1 {} {0.183556824289 0.174000580978 0.155809056349} H3 18 0.0 1
14 {} {0.85025849174 0.308342018584 0.565101985134} Si12 19 0.0 1
14 {} {0.849305108338 0.384831090385 0.939006123662} Si13 20 0.0 1
14 {} {0.0998482315431 0.309735847706 0.694789239795} Si14 21 0.0 1
14 {} {0.100715947816 0.388376546441 0.813198632671} Si15 22 0.0 1
14 {} {0.852386473969 0.537629663839 0.950855953613} Si16 23 0.0 1
14 {} {0.104198551299 0.543104056575 0.820785360657} Si17 24 0.0 1
14 {} {0.851323744827 0.464517007561 0.55995098336} Si18 25 0.0 1
14 {} {0.845971526967 0.229356474867 0.942521383118} Si19 26 0.0 1
14 {} {0.101364218395 0.466471630435 0.689982833173} Si20 27 0.0 1
14 {} {0.0961347085555 0.230585054158 0.814911887814} Si21 28 0.0 1
8 {} {0.363542353464 0.589585672277 0.0466749109035} O5 29 0.0 1
1 {} {0.2634558664 0.594199643652 0.107041836914} H4 30 0.0 1
8 {} {0.10930030038 0.603865266645 0.781650912702} O6 31 0.0 1
1 {} {0.107465443804 0.626784907161 0.705268508104} H5 32 0.0 1
8 {} {0.334865691065 0.177876897105 0.0410511653688} O7 33 0.0 1
1 {} {0.933867254825 0.174204261224 0.100993630893} H6 34 0.0 1
8 {} {0.0850264440191 0.180074815921 0.713808798069} O8 35 0.0 1
1 {} {0.184582014659 0.176188428774 0.654079845717} H7 36 0.0 1
14 {} {0.349654522881 0.308084720748 0.0625308455146} Si22 37 0.0 1
14 {} {0.350294971391 0.384686266773 0.443314353568} Si23 38 0.0 1
14 {} {0.599679855499 0.308326892884 0.192365785479} Si24 39 0.0 1
14 {} {0.600799139188 0.384334145602 0.317932468531} Si25 40 0.0 1
14 {} {0.349565022967 0.54052430459 0.435595413911} Si26 41 0.0 1
14 {} {0.606962213168 0.542683214364 0.313166068853} Si27 42 0.0 1
14 {} {0.354468925938 0.459024276648 0.069202696695} Si28 43 0.0 1
14 {} {0.345484287202 0.229705257442 0.442148932559} Si29 44 0.0 1
14 {} {0.602321915385 0.461747246517 0.200525681636} Si30 45 0.0 1
14 {} {0.595801315214 0.229862173781 0.31387625436} Si31 46 0.0 1
8 {} {0.873791974068 0.591006126614 0.540448881334} O9 47 0.0 1
1 {} {0.953262658106 0.621625471463 0.535158582158} H8 48 0.0 1
8 {} {0.617133678746 0.591430431764 0.209137571946} O10 49 0.0 1
1 {} {0.515429209914 0.595737189339 0.150653681942} H9 50 0.0 1
8 {} {0.834576018644 0.178629140654 0.540714751946} O11 51 0.0 1
1 {} {0.433815040222 0.174757045869 0.600531462375} H10 52 0.0 1
8 {} {0.585039051806 0.17820210355 0.215901440566} O12 53 0.0 1
1 {} {0.684022477534 0.174559350866 0.155782767744} H11 54 0.0 1
14 {} {0.349072079572 0.307878413287 0.564851852248} Si32 55 0.0 1
14 {} {0.351544518933 0.384979016467 0.93968762093} Si33 56 0.0 1
14 {} {0.599528189167 0.308800290983 0.693505799227} Si34 57 0.0 1
14 {} {0.600346486297 0.386986871529 0.81194483564} Si35 58 0.0 1
14 {} {0.354485248565 0.537193154326 0.953606650299} Si36 59 0.0 1
14 {} {0.601247417844 0.541537101743 0.818880263573} Si37 60 0.0 1
14 {} {0.351768589852 0.463228440704 0.560501636509} Si38 61 0.0 1
14 {} {0.346211638059 0.229368274961 0.942678914797} Si39 62 0.0 1
14 {} {0.601634048449 0.465092288772 0.690596194504} Si40 63 0.0 1
14 {} {0.595989138297 0.230082764646 0.814595225656} Si41 64 0.0 1
8 {} {0.861802954313 0.590238544473 0.0435302536681} O13 65 0.0 1
1 {} {0.763388363658 0.594381096035 0.105603415575} H12 66 0.0 1
8 {} {0.595753678607 0.596880847735 0.742858973378} O14 67 0.0 1
14 {} {0.593528068556 0.66251185947 0.743031863609} Si42 68 0.0 1
8 {} {0.83487142173 0.177862426629 0.0408786461914} O15 69 0.0 1
1 {} {0.43388645514 0.174372070474 0.101180670869} H13 70 0.0 1
8 {} {0.584735386381 0.179302255565 0.714257588154} O16 71 0.0 1
1 {} {0.684083877704 0.175762864334 0.654245989536} H14 72 0.0 1
7 {} {0.44786340776 0.688400619059 0.642918063701} N 73 0.0 1
1 {} {0.441909835763 0.752127156847 0.647043785911} H16 74 0.0 1
9 {} {0.790655460478 0.680735744588 0.721209754526} F4 75 0.0 1
9 {} {0.264612528724 0.682257504927 0.392498038894} F5 76 0.0 1
9 {} {0.540477440102 0.680231890727 0.879509103256} F3 77 0.0 1
9 {} {0.138277842319 0.663092620036 0.587667812289} F1 78 0.0 1
9 {} {0.436186008305 0.790424689245 0.662006015352} F2 79 0.0 1
9 {} {0.555040278949 0.657969245465 0.454729354344} F6 80 0.0 1
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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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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 {{}}
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Type string atom
UseColor int 0
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@data
@end