iterations/neb0_image03_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848438271664 0.307140872054 0.0630541675725} Si1 1 0.0 1
14 {} {0.848947813553 0.385234358438 0.44486454787} Si2 2 0.0 1
14 {} {0.0984165155994 0.307052308377 0.193034716549} Si3 3 0.0 1
14 {} {0.0987021982661 0.383287745979 0.317994362224} Si4 4 0.0 1
14 {} {0.855938022719 0.541041043934 0.436677288757} Si5 5 0.0 1
14 {} {0.10340289578 0.537547566251 0.307620487188} Si6 6 0.0 1
14 {} {0.850483207077 0.458928726706 0.0645581297097} Si7 7 0.0 1
14 {} {0.845151936085 0.22934514212 0.442135765156} Si8 8 0.0 1
14 {} {0.0996338535409 0.458545205965 0.193180295642} Si9 9 0.0 1
14 {} {0.095029023567 0.22858367417 0.314001197578} Si10 10 0.0 1
8 {} {0.353960455374 0.592781744328 0.522757985043} O1 11 0.0 1
14 {} {0.332846360402 0.657058953714 0.528841966725} Si11 12 0.0 1
8 {} {0.111208992158 0.58977276202 0.211820725791} O2 13 0.0 1
1 {} {0.0114886728895 0.593301376188 0.151311506192} H1 14 0.0 1
8 {} {0.334174273135 0.177928579693 0.541090865774} O3 15 0.0 1
1 {} {0.933199866531 0.174783283744 0.601520815892} H2 16 0.0 1
8 {} {0.0838442448797 0.176876096892 0.2160310094} O4 17 0.0 1
1 {} {0.182792640866 0.173359977437 0.155839823772} H3 18 0.0 1
14 {} {0.848865717009 0.307694985476 0.564624848537} Si12 19 0.0 1
14 {} {0.849303324799 0.383814416911 0.939070059761} Si13 20 0.0 1
14 {} {0.099008551104 0.30829585085 0.693824338511} Si14 21 0.0 1
14 {} {0.099479621983 0.386601072402 0.812254728708} Si15 22 0.0 1
14 {} {0.850577979484 0.537775909405 0.948658038211} Si16 23 0.0 1
14 {} {0.101912458766 0.54172142328 0.82418840561} Si17 24 0.0 1
14 {} {0.850162939466 0.464015132401 0.562868280637} Si18 25 0.0 1
14 {} {0.845096948289 0.228505954316 0.942615091263} Si19 26 0.0 1
14 {} {0.0991722971512 0.465460309624 0.693412765466} Si20 27 0.0 1
14 {} {0.0952233890082 0.229416066552 0.814850317649} Si21 28 0.0 1
8 {} {0.362833183284 0.588761113116 0.0471250141762} O5 29 0.0 1
1 {} {0.262457068888 0.593767540263 0.106248142493} H4 30 0.0 1
8 {} {0.127974094676 0.59884793658 0.753572755849} O6 31 0.0 1
1 {} {0.0285820914332 0.622167595051 0.735438589446} H5 32 0.0 1
8 {} {0.333990612149 0.176907417495 0.0410335813402} O7 33 0.0 1
1 {} {0.932990601469 0.173456775867 0.10118257385} H6 34 0.0 1
8 {} {0.0842032186211 0.178545607595 0.714551653666} O8 35 0.0 1
1 {} {0.183538564455 0.175024791756 0.654516218029} H7 36 0.0 1
14 {} {0.348328626201 0.307063460814 0.0630485161461} Si22 37 0.0 1
14 {} {0.348714165874 0.385482844948 0.44477110866} Si23 38 0.0 1
14 {} {0.598314166679 0.307096499823 0.192993911015} Si24 39 0.0 1
14 {} {0.59895530821 0.38343846751 0.31789656279} Si25 40 0.0 1
14 {} {0.354191333555 0.539901086266 0.433883933944} Si26 41 0.0 1
14 {} {0.606491741088 0.538344033903 0.308632942518} Si27 42 0.0 1
14 {} {0.350322032481 0.458186405826 0.0667672703273} Si28 43 0.0 1
14 {} {0.345093108717 0.229238149254 0.442017616382} Si29 44 0.0 1
14 {} {0.601484409013 0.459011034161 0.193611733022} Si30 45 0.0 1
14 {} {0.595111316298 0.228658866529 0.314048119554} Si31 46 0.0 1
8 {} {0.853551890882 0.593532803645 0.526932685659} O9 47 0.0 1
1 {} {0.940135877575 0.62213630366 0.519108688199} H8 48 0.0 1
8 {} {0.614315343112 0.590147910055 0.21180327273} O10 49 0.0 1
1 {} {0.513108180511 0.593928094156 0.152538676717} H9 50 0.0 1
8 {} {0.833978857029 0.178092022169 0.54134569928} O11 51 0.0 1
1 {} {0.433311586213 0.174496562803 0.601273144109} H10 52 0.0 1
8 {} {0.584148179709 0.17699981739 0.215964656967} O12 53 0.0 1
1 {} {0.683063236796 0.173526925503 0.155725699338} H11 54 0.0 1
14 {} {0.348666386953 0.307775371495 0.56418273047} Si32 55 0.0 1
14 {} {0.349309230949 0.383700875836 0.939449564519} Si33 56 0.0 1
14 {} {0.598560514344 0.307931254505 0.693517574812} Si34 57 0.0 1
14 {} {0.599103178879 0.385855073539 0.812290219762} Si35 58 0.0 1
14 {} {0.349619615931 0.536556623298 0.951825076282} Si36 59 0.0 1
14 {} {0.597618501926 0.539284568049 0.824623346522} Si37 60 0.0 1
14 {} {0.348874534921 0.463985520119 0.563169146213} Si38 61 0.0 1
14 {} {0.345143236484 0.228468118371 0.94268981683} Si39 62 0.0 1
14 {} {0.599358595077 0.464175403333 0.692385453488} Si40 63 0.0 1
14 {} {0.595080746502 0.229278741766 0.814761211377} Si41 64 0.0 1
8 {} {0.861656595429 0.589835863373 0.0448573672383} O13 65 0.0 1
1 {} {0.761646866161 0.594193668744 0.104922005475} H12 66 0.0 1
8 {} {0.594483606631 0.59420538615 0.743647286459} O14 67 0.0 1
14 {} {0.5964881216 0.658840738222 0.743078391221} Si42 68 0.0 1
8 {} {0.834051406983 0.17693980474 0.0409543366044} O15 69 0.0 1
1 {} {0.432927846726 0.173454350013 0.101256845246} H13 70 0.0 1
8 {} {0.584108125366 0.178312775562 0.714770308847} O16 71 0.0 1
1 {} {0.683372177185 0.174919984666 0.654637201182} H14 72 0.0 1
7 {} {0.450734733638 0.683858987739 0.643153117014} N 73 0.0 1
1 {} {0.438840999211 0.72628772185 0.65093898933} H16 74 0.0 1
9 {} {0.797549778067 0.675007166134 0.719158153467} F4 75 0.0 1
9 {} {0.36343325789 0.680084582588 0.39334682639} F5 76 0.0 1
9 {} {0.560478232246 0.67970815044 0.880360672129} F3 77 0.0 1
9 {} {0.125455302691 0.667954450898 0.54696180754} F1 78 0.0 1
9 {} {0.45315659943 0.784789062056 0.641323509706} F2 79 0.0 1
9 {} {0.580673131256 0.766399463719 0.513255121359} F6 80 0.0 1
@end
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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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@end
@Columns AsymmetricBond
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