iterations/neb0_image07_iter46.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 {} {0.849071136613 0.307551846068 0.0630092132979} Si1 1 0.0 1
14 {} {0.849784069325 0.38518954831 0.444579665525} Si2 2 0.0 1
14 {} {0.0990656770933 0.307346857102 0.192700734595} Si3 3 0.0 1
14 {} {0.0991936058125 0.383474729018 0.317655213184} Si4 4 0.0 1
14 {} {0.857060908548 0.541361373608 0.437133506337} Si5 5 0.0 1
14 {} {0.104662853234 0.538211829448 0.308080977032} Si6 6 0.0 1
14 {} {0.849949435711 0.458750178728 0.0658973093799} Si7 7 0.0 1
14 {} {0.845366461106 0.229658898871 0.442083138934} Si8 8 0.0 1
14 {} {0.10028990965 0.458843722512 0.193503218277} Si9 9 0.0 1
14 {} {0.0952233611123 0.228915642192 0.31390949183} Si10 10 0.0 1
8 {} {0.368906441111 0.596428983048 0.515013167059} O1 11 0.0 1
14 {} {0.341551761844 0.660893122519 0.517342648837} Si11 12 0.0 1
8 {} {0.111669463956 0.589595390881 0.210340322096} O2 13 0.0 1
1 {} {0.0118719989886 0.593421364508 0.150045313881} H1 14 0.0 1
8 {} {0.334540926862 0.178130373959 0.540699362415} O3 15 0.0 1
1 {} {0.933409830895 0.175129907731 0.601274897819} H2 16 0.0 1
8 {} {0.0841975249088 0.177181137178 0.216011317748} O4 17 0.0 1
1 {} {0.183114253635 0.173726814835 0.155801821221} H3 18 0.0 1
14 {} {0.849427996855 0.307932737934 0.564977875277} Si12 19 0.0 1
14 {} {0.849621222856 0.384124457492 0.939105329167} Si13 20 0.0 1
14 {} {0.0993916554884 0.308922038166 0.694020995252} Si14 21 0.0 1
14 {} {0.100137634749 0.38742957817 0.812727258899} Si15 22 0.0 1
14 {} {0.849915172341 0.537320401364 0.949174960847} Si16 23 0.0 1
14 {} {0.101783454452 0.542838506446 0.824977199719} Si17 24 0.0 1
14 {} {0.851007894407 0.463983028111 0.562145212364} Si18 25 0.0 1
14 {} {0.845379022281 0.22892592277 0.942565372365} Si19 26 0.0 1
14 {} {0.100159312951 0.46653095335 0.69232946872} Si20 27 0.0 1
14 {} {0.0955702922091 0.229959366038 0.815038740225} Si21 28 0.0 1
8 {} {0.364394725852 0.588805498011 0.0466923724899} O5 29 0.0 1
1 {} {0.263754170941 0.593858302476 0.105549977621} H4 30 0.0 1
8 {} {0.136627310712 0.602905554732 0.773324710682} O6 31 0.0 1
1 {} {0.0648095072826 0.621693715586 0.713846218262} H5 32 0.0 1
8 {} {0.334332038476 0.177339252499 0.0410116406681} O7 33 0.0 1
1 {} {0.933346498766 0.173850924352 0.101087401559} H6 34 0.0 1
8 {} {0.0845044256006 0.179279489078 0.714193361021} O8 35 0.0 1
1 {} {0.183946059218 0.175648677798 0.654315854919} H7 36 0.0 1
14 {} {0.349050165305 0.307586621384 0.0629963116942} Si22 37 0.0 1
14 {} {0.349190692699 0.385977302986 0.444493797899} Si23 38 0.0 1
14 {} {0.599049346572 0.307641244205 0.192619763581} Si24 39 0.0 1
14 {} {0.599810960943 0.383694128686 0.318187997459} Si25 40 0.0 1
14 {} {0.356832397184 0.541385690545 0.432235298384} Si26 41 0.0 1
14 {} {0.607395575616 0.539151303406 0.309021582469} Si27 42 0.0 1
14 {} {0.351696584025 0.458563318323 0.067762627154} Si28 43 0.0 1
14 {} {0.345295445039 0.229552137486 0.441868712182} Si29 44 0.0 1
14 {} {0.602048693219 0.459516649911 0.195191709854} Si30 45 0.0 1
14 {} {0.595391277166 0.229238313749 0.313999908903} Si31 46 0.0 1
8 {} {0.862201459252 0.592135547349 0.533499354861} O9 47 0.0 1
1 {} {0.942310224905 0.621914676319 0.520996386426} H8 48 0.0 1
8 {} {0.614581070228 0.590962421643 0.212458112611} O10 49 0.0 1
1 {} {0.513824465851 0.594206950829 0.15269707293} H9 50 0.0 1
8 {} {0.834271566149 0.178296197027 0.541013635269} O11 51 0.0 1
1 {} {0.433615350065 0.174725918691 0.600913454828} H10 52 0.0 1
8 {} {0.584537003097 0.177578845898 0.215905804433} O12 53 0.0 1
1 {} {0.683450943385 0.174082343929 0.155712174977} H11 54 0.0 1
14 {} {0.348941397471 0.308147854385 0.564547747754} Si32 55 0.0 1
14 {} {0.350147752104 0.384315759661 0.93974474957} Si33 56 0.0 1
14 {} {0.599004933114 0.308294975626 0.693536652647} Si34 57 0.0 1
14 {} {0.599594243149 0.386286091892 0.812537714969} Si35 58 0.0 1
14 {} {0.349476146338 0.536612953255 0.951658424368} Si36 59 0.0 1
14 {} {0.598137037324 0.539420645658 0.824733681979} Si37 60 0.0 1
14 {} {0.350192812364 0.465414376618 0.562087411525} Si38 61 0.0 1
14 {} {0.345574710643 0.228901222091 0.942678992025} Si39 62 0.0 1
14 {} {0.600401049878 0.464584011103 0.691551898318} Si40 63 0.0 1
14 {} {0.595396179173 0.229598823562 0.814788260785} Si41 64 0.0 1
8 {} {0.861186624873 0.58973133232 0.0442878335083} O13 65 0.0 1
1 {} {0.762138857941 0.594268085482 0.104698106863} H12 66 0.0 1
8 {} {0.598144555146 0.595304656803 0.74538726961} O14 67 0.0 1
14 {} {0.598150614105 0.6595621976 0.74498248214} Si42 68 0.0 1
8 {} {0.834453293559 0.177360235184 0.0408707268303} O15 69 0.0 1
1 {} {0.433259098322 0.173934250153 0.101223907698} H13 70 0.0 1
8 {} {0.584417856049 0.178719195722 0.714537712556} O16 71 0.0 1
1 {} {0.683691735623 0.175339018735 0.654422714489} H14 72 0.0 1
7 {} {0.448500629288 0.688059620427 0.646162560646} N 73 0.0 1
1 {} {0.435315738133 0.752710025815 0.65751923919} H16 74 0.0 1
9 {} {0.791989987888 0.678980828696 0.717764050432} F4 75 0.0 1
9 {} {0.294821484072 0.679169109185 0.378307940198} F5 76 0.0 1
9 {} {0.548239507879 0.680206035062 0.879074880439} F3 77 0.0 1
9 {} {0.136978590658 0.667639211355 0.569660002389} F1 78 0.0 1
9 {} {0.432989627077 0.791205671675 0.662020924933} F2 79 0.0 1
9 {} {0.563307022121 0.689298379002 0.491726447648} F6 80 0.0 1
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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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Key int 0
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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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