./iterations/neb0_image01_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847880514051 0.306676599162 0.0634407232693} Si1 1 0.0 1
14 {} {0.848065243354 0.385063290056 0.444797805576} Si2 2 0.0 1
14 {} {0.0977279671293 0.306707527814 0.19321508753} Si3 3 0.0 1
14 {} {0.0979737372777 0.38297724912 0.318079703229} Si4 4 0.0 1
14 {} {0.853460997971 0.540652516733 0.434931859286} Si5 5 0.0 1
14 {} {0.103131433665 0.537168213395 0.308802069022} Si6 6 0.0 1
14 {} {0.849600865759 0.458144835174 0.0647434035858} Si7 7 0.0 1
14 {} {0.844299945225 0.228863685352 0.441977590142} Si8 8 0.0 1
14 {} {0.0990894909671 0.458239023125 0.193152003442} Si9 9 0.0 1
14 {} {0.0943360921295 0.228211134022 0.314225584846} Si10 10 0.0 1
8 {} {0.362825533978 0.593082738171 0.518103534693} O1 11 0.0 1
14 {} {0.345665470082 0.657091707513 0.52108539608} Si11 12 0.0 1
8 {} {0.111416798908 0.58956988825 0.213022350477} O2 13 0.0 1
1 {} {0.0116386572785 0.593037732289 0.152710291567} H1 14 0.0 1
8 {} {0.333510911739 0.177651068301 0.54156619021} O3 15 0.0 1
1 {} {0.932734323958 0.174516729496 0.601924576397} H2 16 0.0 1
8 {} {0.0833059720683 0.17655471027 0.216017287101} O4 17 0.0 1
1 {} {0.182303356025 0.173102872559 0.155829389409} H3 18 0.0 1
14 {} {0.847785119998 0.307326688291 0.564254179273} Si12 19 0.0 1
14 {} {0.849083623397 0.383082109719 0.939022272813} Si13 20 0.0 1
14 {} {0.0979364636299 0.307428329057 0.693093670204} Si14 21 0.0 1
14 {} {0.0989582785615 0.385348946668 0.812071607306} Si15 22 0.0 1
14 {} {0.849907251178 0.536900563518 0.948713089479} Si16 23 0.0 1
14 {} {0.0987213965404 0.540649904312 0.822497552606} Si17 24 0.0 1
14 {} {0.849743993088 0.463896685372 0.563177342694} Si18 25 0.0 1
14 {} {0.844252843759 0.228116451923 0.942718642803} Si19 26 0.0 1
14 {} {0.0986747334367 0.464126616757 0.693231440235} Si20 27 0.0 1
14 {} {0.0942779694362 0.22887488294 0.814970480854} Si21 28 0.0 1
8 {} {0.360963136598 0.588606703554 0.0461252465682} O5 29 0.0 1
1 {} {0.261351080304 0.593173665101 0.106120325535} H4 30 0.0 1
8 {} {0.112299501405 0.596287667302 0.742389687895} O6 31 0.0 1
1 {} {0.0150505744316 0.621451738859 0.740546362639} H5 32 0.0 1
8 {} {0.333256828699 0.176436735017 0.0410778122376} O7 33 0.0 1
1 {} {0.932405478228 0.173167607831 0.101347958772} H6 34 0.0 1
8 {} {0.0834977761915 0.177861274544 0.714958444147} O8 35 0.0 1
1 {} {0.182840795036 0.174536279316 0.654861643703} H7 36 0.0 1
14 {} {0.347687867463 0.30662448696 0.0634937996099} Si22 37 0.0 1
14 {} {0.348289409371 0.384965412385 0.444533888033} Si23 38 0.0 1
14 {} {0.597761621094 0.306578872019 0.193021739533} Si24 39 0.0 1
14 {} {0.598393978622 0.382839395621 0.317751194005} Si25 40 0.0 1
14 {} {0.355469413904 0.538856651955 0.432818346171} Si26 41 0.0 1
14 {} {0.605474899457 0.536886245047 0.307185442398} Si27 42 0.0 1
14 {} {0.348651506577 0.457874776572 0.0656488258436} Si28 43 0.0 1
14 {} {0.344460627855 0.228796312429 0.441942322614} Si29 44 0.0 1
14 {} {0.599851756955 0.457982790421 0.192264868043} Si30 45 0.0 1
14 {} {0.594389148475 0.228112244814 0.314046779646} Si31 46 0.0 1
8 {} {0.842897891167 0.595718050371 0.51755886638} O9 47 0.0 1
1 {} {0.939758678165 0.620893355632 0.51801132653} H8 48 0.0 1
8 {} {0.613598702046 0.588888027544 0.210679983718} O10 49 0.0 1
1 {} {0.512396394626 0.59285647561 0.151597340205} H9 50 0.0 1
8 {} {0.833434272649 0.177774952854 0.541753635672} O11 51 0.0 1
1 {} {0.432733269197 0.174380021448 0.601776643298} H10 52 0.0 1
8 {} {0.583451640315 0.176422338409 0.215933708979} O12 53 0.0 1
1 {} {0.682392072271 0.173027894 0.15568250061} H11 54 0.0 1
14 {} {0.348006837221 0.307273318113 0.564198830287} Si32 55 0.0 1
14 {} {0.348483167867 0.383032433197 0.939267269609} Si33 56 0.0 1
14 {} {0.597891658324 0.307419094746 0.693306146493} Si34 57 0.0 1
14 {} {0.598744585184 0.385209651035 0.812619886334} Si35 58 0.0 1
14 {} {0.34731605945 0.536509435989 0.950177164585} Si36 59 0.0 1
14 {} {0.596882663095 0.538720416931 0.824863513884} Si37 60 0.0 1
14 {} {0.349022097951 0.463415653799 0.563919570031} Si38 61 0.0 1
14 {} {0.344122226441 0.228066983324 0.942810214172} Si39 62 0.0 1
14 {} {0.599513932179 0.463561444038 0.69263992926} Si40 63 0.0 1
14 {} {0.594195459443 0.228870247583 0.81508738187} Si41 64 0.0 1
8 {} {0.861838315304 0.58925894214 0.0443414035559} O13 65 0.0 1
1 {} {0.761873286077 0.593250154954 0.104722776024} H12 66 0.0 1
8 {} {0.591907849214 0.593786889459 0.742865463683} O14 67 0.0 1
14 {} {0.603825267467 0.657868727292 0.741129623348} Si42 68 0.0 1
8 {} {0.833484761572 0.176509079686 0.0410448735349} O15 69 0.0 1
1 {} {0.432276400136 0.173030494175 0.101267433659} H13 70 0.0 1
8 {} {0.583434280021 0.177879884241 0.715031959664} O16 71 0.0 1
1 {} {0.682787506279 0.174605049736 0.654918589736} H14 72 0.0 1
7 {} {0.468281097557 0.683919910909 0.634310018709} N 73 0.0 1
1 {} {0.45789240601 0.724937376287 0.640229428588} H16 74 0.0 1
9 {} {0.80723451163 0.672190333556 0.721472658096} F4 75 0.0 1
9 {} {0.390677221914 0.680276747615 0.388001982637} F5 76 0.0 1
9 {} {0.562245619293 0.681098892275 0.874838104027} F3 77 0.0 1
9 {} {0.140529284774 0.6705356104 0.536514974618} F1 78 0.0 1
9 {} {0.423603677384 0.793502027464 0.666130236192} F2 79 0.0 1
9 {} {0.578905220887 0.795642841643 0.564038068563} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end