iterations/neb0_image07_iter72.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 {} {0.84922949163 0.307634300279 0.0631855848739} Si1 1 0.0 1
14 {} {0.849660336454 0.385253078901 0.444910617328} Si2 2 0.0 1
14 {} {0.0992855994178 0.307464544458 0.19322067674} Si3 3 0.0 1
14 {} {0.0994690033403 0.383618470501 0.318523420216} Si4 4 0.0 1
14 {} {0.857805341269 0.540720945772 0.438396101677} Si5 5 0.0 1
14 {} {0.105444003017 0.538122930314 0.307495973369} Si6 6 0.0 1
14 {} {0.852333244655 0.459063672116 0.0643589606182} Si7 7 0.0 1
14 {} {0.845401745837 0.229643707975 0.442207874046} Si8 8 0.0 1
14 {} {0.100574003238 0.458792619385 0.193906062676} Si9 9 0.0 1
14 {} {0.0953056024783 0.228954061124 0.314015544334} Si10 10 0.0 1
8 {} {0.367523301159 0.596541542523 0.512778725968} O1 11 0.0 1
14 {} {0.346333204204 0.661907274446 0.516863501133} Si11 12 0.0 1
8 {} {0.110090234881 0.589825052347 0.210866427104} O2 13 0.0 1
1 {} {0.0106141074664 0.593193996074 0.150172817751} H1 14 0.0 1
8 {} {0.334553353792 0.178538196938 0.54094293827} O3 15 0.0 1
1 {} {0.933488683791 0.175087616499 0.601342644482} H2 16 0.0 1
8 {} {0.0843402801573 0.17723753835 0.216121400186} O4 17 0.0 1
1 {} {0.183168966618 0.173717386354 0.155839302847} H3 18 0.0 1
14 {} {0.849498336806 0.30791797542 0.564959016273} Si12 19 0.0 1
14 {} {0.850560498893 0.384130250034 0.938702308844} Si13 20 0.0 1
14 {} {0.0996905419025 0.309035282611 0.693962682032} Si14 21 0.0 1
14 {} {0.100140732048 0.387452650654 0.811789710727} Si15 22 0.0 1
14 {} {0.851043332593 0.538067077725 0.948685135813} Si16 23 0.0 1
14 {} {0.105588527025 0.542312004547 0.827069758052} Si17 24 0.0 1
14 {} {0.850899381215 0.463806107669 0.56322239451} Si18 25 0.0 1
14 {} {0.845459764748 0.228934537246 0.942670539805} Si19 26 0.0 1
14 {} {0.0998921243857 0.466665357847 0.694108470794} Si20 27 0.0 1
14 {} {0.0956803008946 0.230088276298 0.814806596655} Si21 28 0.0 1
8 {} {0.3653547557 0.588669088305 0.0483965458062} O5 29 0.0 1
1 {} {0.263500403517 0.594150701508 0.105808233895} H4 30 0.0 1
8 {} {0.142152618934 0.599903762944 0.763765453914} O6 31 0.0 1
1 {} {0.05077578196 0.619963093313 0.721214203613} H5 32 0.0 1
8 {} {0.33433467048 0.177252945979 0.0410355684485} O7 33 0.0 1
1 {} {0.933354557168 0.173797930985 0.101076126536} H6 34 0.0 1
8 {} {0.0845790055461 0.179290597271 0.714368057525} O8 35 0.0 1
1 {} {0.183952728617 0.175678391709 0.654409966074} H7 36 0.0 1
14 {} {0.349088450956 0.307429719966 0.0630853167345} Si22 37 0.0 1
14 {} {0.349417671491 0.386281451582 0.444797148084} Si23 38 0.0 1
14 {} {0.59896878617 0.307797483896 0.193321359944} Si24 39 0.0 1
14 {} {0.599848098583 0.383987585182 0.318594546117} Si25 40 0.0 1
14 {} {0.357839030438 0.542006903837 0.434486684875} Si26 41 0.0 1
14 {} {0.608902299065 0.538438702585 0.307671405249} Si27 42 0.0 1
14 {} {0.352066833831 0.457954226998 0.0682692240827} Si28 43 0.0 1
14 {} {0.345301014197 0.229884639782 0.44202833503} Si29 44 0.0 1
14 {} {0.604075972894 0.45903184604 0.19338567504} Si30 45 0.0 1
14 {} {0.595362137224 0.22920006324 0.313999956136} Si31 46 0.0 1
8 {} {0.863472870829 0.591686737459 0.533238470671} O9 47 0.0 1
1 {} {0.935374037657 0.622894892038 0.515022170392} H8 48 0.0 1
8 {} {0.615082519785 0.590588239775 0.212494054854} O10 49 0.0 1
1 {} {0.513721905315 0.594103983707 0.153059939774} H9 50 0.0 1
8 {} {0.834385938253 0.178258697941 0.541043633495} O11 51 0.0 1
1 {} {0.433796616509 0.174911683167 0.600936639929} H10 52 0.0 1
8 {} {0.584581310642 0.177517362888 0.215970599096} O12 53 0.0 1
1 {} {0.683428249224 0.174013310331 0.155687207023} H11 54 0.0 1
14 {} {0.348964458861 0.308459581908 0.56414255964} Si32 55 0.0 1
14 {} {0.349508242537 0.384009216667 0.939338927723} Si33 56 0.0 1
14 {} {0.598821992561 0.308267415571 0.693426155508} Si34 57 0.0 1
14 {} {0.599749360374 0.386171014884 0.812667516733} Si35 58 0.0 1
14 {} {0.352556821646 0.536251954117 0.953687063821} Si36 59 0.0 1
14 {} {0.598839041935 0.539937571812 0.824112587944} Si37 60 0.0 1
14 {} {0.349341397994 0.465279030555 0.563206693611} Si38 61 0.0 1
14 {} {0.345509742059 0.228817893193 0.942771992078} Si39 62 0.0 1
14 {} {0.59989044481 0.464523164359 0.692483285134} Si40 63 0.0 1
14 {} {0.595334199679 0.229558649747 0.814671143682} Si41 64 0.0 1
8 {} {0.860404235177 0.590164849573 0.0447495348212} O13 65 0.0 1
1 {} {0.760807484988 0.594426466192 0.10512154768} H12 66 0.0 1
8 {} {0.596882020717 0.595571900701 0.745535764385} O14 67 0.0 1
14 {} {0.594582457894 0.660077761821 0.744201383989} Si42 68 0.0 1
8 {} {0.83451562029 0.177302465307 0.0408037999393} O15 69 0.0 1
1 {} {0.433270643518 0.173854970153 0.101269220412} H13 70 0.0 1
8 {} {0.584629175211 0.178615868877 0.714631969515} O16 71 0.0 1
1 {} {0.683844413119 0.175238613446 0.654450276127} H14 72 0.0 1
7 {} {0.443010489225 0.68768169845 0.648647293494} N 73 0.0 1
1 {} {0.431393901712 0.756000674556 0.660840567538} H16 74 0.0 1
9 {} {0.789465604334 0.678584638319 0.715282802281} F4 75 0.0 1
9 {} {0.303508438953 0.680982208342 0.378575685651} F5 76 0.0 1
9 {} {0.545615450269 0.680527948387 0.878783360496} F3 77 0.0 1
9 {} {0.138538841949 0.667067690884 0.56339864111} F1 78 0.0 1
9 {} {0.428607161035 0.793866293982 0.665653585349} F2 79 0.0 1
9 {} {0.572658742103 0.684774271497 0.489506234122} 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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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end