./iterations/neb0_image09_iter56.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 {} {0.849650247022 0.307897593908 0.0626062719141} Si1 1 0.0 1
14 {} {0.850222676302 0.385224781755 0.44443019518} Si2 2 0.0 1
14 {} {0.0995756856206 0.307612883251 0.192663240036} Si3 3 0.0 1
14 {} {0.0998980880357 0.383579158381 0.317982318356} Si4 4 0.0 1
14 {} {0.860774643835 0.542580460458 0.439457271729} Si5 5 0.0 1
14 {} {0.10435926814 0.537940937475 0.304967292353} Si6 6 0.0 1
14 {} {0.848918707886 0.458885433774 0.0660373712566} Si7 7 0.0 1
14 {} {0.845903529405 0.229945349033 0.442286968497} Si8 8 0.0 1
14 {} {0.0998568253969 0.458735123931 0.192999454892} Si9 9 0.0 1
14 {} {0.0956567943538 0.229169464838 0.313656162897} Si10 10 0.0 1
8 {} {0.338421099992 0.592002619622 0.524741618161} O1 11 0.0 1
14 {} {0.352728620229 0.659136226171 0.517012900937} Si11 12 0.0 1
8 {} {0.112898978793 0.589537798151 0.208329040401} O2 13 0.0 1
1 {} {0.0124078657252 0.594255232668 0.149044795208} H1 14 0.0 1
8 {} {0.334892098667 0.178246715935 0.540412563521} O3 15 0.0 1
1 {} {0.933785844886 0.17527074159 0.601016825171} H2 16 0.0 1
8 {} {0.0846022145782 0.177436995218 0.215922903743} O4 17 0.0 1
1 {} {0.183601314683 0.173866166013 0.155803190281} H3 18 0.0 1
14 {} {0.850096368981 0.308162616537 0.565179633076} Si12 19 0.0 1
14 {} {0.849860928113 0.384493073049 0.938627666086} Si13 20 0.0 1
14 {} {0.100002931098 0.309580856828 0.694580173025} Si14 21 0.0 1
14 {} {0.100764790953 0.388286943848 0.812635867392} Si15 22 0.0 1
14 {} {0.852075632928 0.53768027911 0.951188743265} Si16 23 0.0 1
14 {} {0.10332722644 0.543355012881 0.820820896257} Si17 24 0.0 1
14 {} {0.851187552929 0.464290466288 0.560664470398} Si18 25 0.0 1
14 {} {0.846000863666 0.229255465844 0.942596987306} Si19 26 0.0 1
14 {} {0.101382375606 0.466932952144 0.690623950079} Si20 27 0.0 1
14 {} {0.0962428880609 0.23045439622 0.814939551335} Si21 28 0.0 1
8 {} {0.364052000927 0.589283869373 0.0469626721786} O5 29 0.0 1
1 {} {0.2635871987 0.594194956961 0.106764677678} H4 30 0.0 1
8 {} {0.110182238327 0.604588741373 0.779765607091} O6 31 0.0 1
1 {} {0.112143364174 0.625741060519 0.701849694485} H5 32 0.0 1
8 {} {0.334863600084 0.177747687463 0.0410757084864} O7 33 0.0 1
1 {} {0.933893119527 0.174045768227 0.100966777877} H6 34 0.0 1
8 {} {0.0849602985343 0.179919924165 0.713901180554} O8 35 0.0 1
1 {} {0.184519079999 0.176021475778 0.654194236681} H7 36 0.0 1
14 {} {0.34951370594 0.307924407495 0.0626719412394} Si22 37 0.0 1
14 {} {0.350002889054 0.385479721254 0.444264198652} Si23 38 0.0 1
14 {} {0.599572625816 0.308068685266 0.192575903996} Si24 39 0.0 1
14 {} {0.600322975238 0.383981335727 0.318417849057} Si25 40 0.0 1
14 {} {0.353520658104 0.541226196958 0.434721975733} Si26 41 0.0 1
14 {} {0.608846795289 0.541348783337 0.310590868992} Si27 42 0.0 1
14 {} {0.353339796494 0.458770523215 0.0685411842847} Si28 43 0.0 1
14 {} {0.345561236383 0.229795916253 0.442128529123} Si29 44 0.0 1
14 {} {0.602934258536 0.460619966107 0.198086661973} Si30 45 0.0 1
14 {} {0.595798182874 0.229627913616 0.313876595287} Si31 46 0.0 1
8 {} {0.875345633838 0.590754229739 0.539309185793} O9 47 0.0 1
1 {} {0.949192103851 0.622547710195 0.530351097764} H8 48 0.0 1
8 {} {0.617086476819 0.591302551972 0.209672701579} O10 49 0.0 1
1 {} {0.514658178628 0.595645546493 0.151919012991} H9 50 0.0 1
8 {} {0.834640291477 0.178478283248 0.540774017233} O11 51 0.0 1
1 {} {0.433975218181 0.174745704856 0.600562163596} H10 52 0.0 1
8 {} {0.585008659766 0.1779933006 0.215841106217} O12 53 0.0 1
1 {} {0.68401397577 0.174380808178 0.155725779137} H11 54 0.0 1
14 {} {0.349160996914 0.308198173565 0.564485014049} Si32 55 0.0 1
14 {} {0.350751674605 0.384718188331 0.939640027048} Si33 56 0.0 1
14 {} {0.599292748044 0.308707301529 0.693564684073} Si34 57 0.0 1
14 {} {0.599938314959 0.386824474585 0.812309046941} Si35 58 0.0 1
14 {} {0.353668615976 0.537034688488 0.95349962268} Si36 59 0.0 1
14 {} {0.60061744092 0.541607955634 0.819040708104} Si37 60 0.0 1
14 {} {0.351390781363 0.464373115857 0.560358078957} Si38 61 0.0 1
14 {} {0.34622474652 0.229251694564 0.942748186808} Si39 62 0.0 1
14 {} {0.600994139005 0.465102558308 0.690975031724} Si40 63 0.0 1
14 {} {0.595994886459 0.229965559425 0.814594228998} Si41 64 0.0 1
8 {} {0.861242285152 0.59005139804 0.0444562802283} O13 65 0.0 1
1 {} {0.762059525827 0.594728943695 0.105763228019} H12 66 0.0 1
8 {} {0.593649569716 0.597236655626 0.744488762413} O14 67 0.0 1
14 {} {0.58771071141 0.663046069932 0.745807177947} Si42 68 0.0 1
8 {} {0.834873830346 0.177740993622 0.0408952379642} O15 69 0.0 1
1 {} {0.433860817183 0.174205100405 0.101215351806} H13 70 0.0 1
8 {} {0.584836589269 0.17914858496 0.714338548491} O16 71 0.0 1
1 {} {0.684151835662 0.175552468666 0.654318059798} H14 72 0.0 1
7 {} {0.44178930078 0.68899161998 0.646339106349} N 73 0.0 1
1 {} {0.436156657946 0.753422200142 0.654747990185} H16 74 0.0 1
9 {} {0.783514065425 0.681066959831 0.718672628278} F4 75 0.0 1
9 {} {0.266418277633 0.683288543673 0.393034782602} F5 76 0.0 1
9 {} {0.546899248539 0.678928377688 0.885816900168} F3 77 0.0 1
9 {} {0.140841904986 0.661449923603 0.58510081254} F1 78 0.0 1
9 {} {0.436919446413 0.791960177209 0.659230175352} F2 79 0.0 1
9 {} {0.552453632983 0.659781756482 0.452072072335} F6 80 0.0 1
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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@data
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