./iterations/neb0_image06_iter68.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849343779278 0.307847937365 0.0634254441647} Si1 1 0.0 1
14 {} {0.849686373023 0.385125636913 0.444443621031} Si2 2 0.0 1
14 {} {0.0993808699585 0.307630127108 0.192713441335} Si3 3 0.0 1
14 {} {0.0991776948176 0.38363839804 0.318756614873} Si4 4 0.0 1
14 {} {0.856549204026 0.539621431999 0.436985558619} Si5 5 0.0 1
14 {} {0.102104585394 0.537005984181 0.307212844674} Si6 6 0.0 1
14 {} {0.851308194998 0.45928941722 0.0636946927957} Si7 7 0.0 1
14 {} {0.845462961234 0.229845991206 0.442046498246} Si8 8 0.0 1
14 {} {0.0991020119104 0.458459401421 0.191852322576} Si9 9 0.0 1
14 {} {0.0953370817235 0.229209865221 0.314178228733} Si10 10 0.0 1
8 {} {0.346741587607 0.593788235066 0.514287413805} O1 11 0.0 1
14 {} {0.319217435144 0.655954431255 0.522181413133} Si11 12 0.0 1
8 {} {0.110056870089 0.590065330713 0.212430195846} O2 13 0.0 1
1 {} {0.0114666291213 0.593305006793 0.151013052191} H1 14 0.0 1
8 {} {0.334774779388 0.17846363425 0.540719372762} O3 15 0.0 1
1 {} {0.933601489228 0.175311447687 0.601333626748} H2 16 0.0 1
8 {} {0.0844853648177 0.177364009246 0.216212928865} O4 17 0.0 1
1 {} {0.183254775263 0.173953478523 0.155850136103} H3 18 0.0 1
14 {} {0.849713496693 0.308008334712 0.565405798344} Si12 19 0.0 1
14 {} {0.850368977874 0.384242878613 0.93796348303} Si13 20 0.0 1
14 {} {0.0997822326983 0.309267511717 0.693711886983} Si14 21 0.0 1
14 {} {0.100059491862 0.387520157743 0.812301459949} Si15 22 0.0 1
14 {} {0.852378442197 0.538467702795 0.947553019212} Si16 23 0.0 1
14 {} {0.107819131917 0.541498237824 0.828632901841} Si17 24 0.0 1
14 {} {0.851030968107 0.463348466817 0.564130980939} Si18 25 0.0 1
14 {} {0.845552935682 0.229166218336 0.942435362532} Si19 26 0.0 1
14 {} {0.0997098898155 0.466287948598 0.693550344178} Si20 27 0.0 1
14 {} {0.0957653502359 0.230340444089 0.81497365276} Si21 28 0.0 1
8 {} {0.365698531524 0.589142844761 0.0480001708761} O5 29 0.0 1
1 {} {0.263972420939 0.593945930217 0.105874149074} H4 30 0.0 1
8 {} {0.141108664596 0.600069610358 0.761972854167} O6 31 0.0 1
1 {} {0.0424204258469 0.618567235227 0.725584894328} H5 32 0.0 1
8 {} {0.334590398695 0.177389305422 0.0409239711414} O7 33 0.0 1
1 {} {0.933474373344 0.174049546022 0.101067539409} H6 34 0.0 1
8 {} {0.084822930613 0.179417028764 0.714469876408} O8 35 0.0 1
1 {} {0.184095858986 0.175897282479 0.654392891811} H7 36 0.0 1
14 {} {0.349244651901 0.307617452367 0.0634120038517} Si22 37 0.0 1
14 {} {0.349459293838 0.385461148802 0.443800222542} Si23 38 0.0 1
14 {} {0.599176936804 0.308011862034 0.192906943132} Si24 39 0.0 1
14 {} {0.600200981729 0.384160810826 0.318869751063} Si25 40 0.0 1
14 {} {0.35385656862 0.538057499767 0.430293327955} Si26 41 0.0 1
14 {} {0.608521811444 0.538081027607 0.308968743378} Si27 42 0.0 1
14 {} {0.352256961394 0.457786671163 0.0693309415932} Si28 43 0.0 1
14 {} {0.345267303107 0.22997805518 0.441875194792} Si29 44 0.0 1
14 {} {0.604258586009 0.459043571316 0.192399462678} Si30 45 0.0 1
14 {} {0.595374107849 0.229433511112 0.314239397846} Si31 46 0.0 1
8 {} {0.85837828269 0.591321685261 0.533633089862} O9 47 0.0 1
1 {} {0.930519298919 0.622036339016 0.51373255092} H8 48 0.0 1
8 {} {0.613633814321 0.591037747352 0.214072889514} O10 49 0.0 1
1 {} {0.513423687742 0.593806851768 0.153265373352} H9 50 0.0 1
8 {} {0.834603646482 0.178325501154 0.54090663224} O11 51 0.0 1
1 {} {0.433861279949 0.175087606572 0.600918884082} H10 52 0.0 1
8 {} {0.584790727454 0.177648410954 0.21606895816} O12 53 0.0 1
1 {} {0.683584810092 0.174286783644 0.155692367292} H11 54 0.0 1
14 {} {0.348920065697 0.308259637624 0.564637290445} Si32 55 0.0 1
14 {} {0.349381265536 0.384087193104 0.938872822411} Si33 56 0.0 1
14 {} {0.598883849201 0.30842492486 0.69291293619} Si34 57 0.0 1
14 {} {0.59948626286 0.386163526736 0.813163475601} Si35 58 0.0 1
14 {} {0.355211637305 0.535998777737 0.953865692066} Si36 59 0.0 1
14 {} {0.600244811628 0.539307526495 0.824262959746} Si37 60 0.0 1
14 {} {0.348892870333 0.46333392664 0.564706511582} Si38 61 0.0 1
14 {} {0.345575265068 0.229070715154 0.942579423842} Si39 62 0.0 1
14 {} {0.600055108133 0.464180906648 0.691568649841} Si40 63 0.0 1
14 {} {0.59539839201 0.229817473132 0.81489252282} Si41 64 0.0 1
8 {} {0.859827383528 0.590751670651 0.044377880595} O13 65 0.0 1
1 {} {0.760784231089 0.594264199507 0.105465967528} H12 66 0.0 1
8 {} {0.591594669838 0.595777533748 0.74284583067} O14 67 0.0 1
14 {} {0.599639377392 0.658724662983 0.738448791477} Si42 68 0.0 1
8 {} {0.834688182174 0.17743136145 0.0406949871827} O15 69 0.0 1
1 {} {0.433410645267 0.174115482133 0.101301761409} H13 70 0.0 1
8 {} {0.584800449664 0.178756901076 0.714755459812} O16 71 0.0 1
1 {} {0.683934566745 0.175491125812 0.654471649852} H14 72 0.0 1
7 {} {0.481955563721 0.68600078276 0.613121893487} N 73 0.0 1
1 {} {0.428604521169 0.756364897917 0.657350546981} H16 74 0.0 1
9 {} {0.794239620269 0.678759070841 0.71748115603} F4 75 0.0 1
9 {} {0.322511275962 0.682501137966 0.38972640807} F5 76 0.0 1
9 {} {0.525948010674 0.684372076729 0.8616159815} F3 77 0.0 1
9 {} {0.128400996507 0.668848488202 0.574731497384} F1 78 0.0 1
9 {} {0.42545627682 0.793921694403 0.669226926857} F2 79 0.0 1
9 {} {0.61436845253 0.696019587953 0.520502877938} 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
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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 {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end