./iterations/neb0_image07_iter70.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 {} {0.849257469971 0.307618169866 0.0631658181143} Si1 1 0.0 1
14 {} {0.849627701721 0.385262791617 0.444946632996} Si2 2 0.0 1
14 {} {0.0993303513215 0.307460864549 0.193274993945} Si3 3 0.0 1
14 {} {0.0995675043877 0.383636856589 0.318600743994} Si4 4 0.0 1
14 {} {0.857979079866 0.540681609635 0.438574192017} Si5 5 0.0 1
14 {} {0.105220672979 0.538129460697 0.307337825533} Si6 6 0.0 1
14 {} {0.852576800391 0.459094990348 0.0642953056542} Si7 7 0.0 1
14 {} {0.84540666882 0.229646328668 0.442243898856} Si8 8 0.0 1
14 {} {0.100586965819 0.458825012785 0.194062656856} Si9 9 0.0 1
14 {} {0.0953175843773 0.22894736971 0.31401785125} Si10 10 0.0 1
8 {} {0.367401695347 0.596486885823 0.512799774868} O1 11 0.0 1
14 {} {0.34646353869 0.662079948858 0.516908211118} Si11 12 0.0 1
8 {} {0.110060551424 0.589863455727 0.210940313481} O2 13 0.0 1
1 {} {0.0105475544113 0.593130697098 0.150201633416} H1 14 0.0 1
8 {} {0.334564855721 0.178564915442 0.540932094262} O3 15 0.0 1
1 {} {0.933489914013 0.175086570436 0.601346604859} H2 16 0.0 1
8 {} {0.0843424376571 0.177230230308 0.216132517934} O4 17 0.0 1
1 {} {0.183171035689 0.173714910263 0.155830914302} H3 18 0.0 1
14 {} {0.849499530332 0.307913410755 0.56492812014} Si12 19 0.0 1
14 {} {0.850676039667 0.384142917239 0.938717858291} Si13 20 0.0 1
14 {} {0.0997332785043 0.309066132801 0.694024309271} Si14 21 0.0 1
14 {} {0.100153848991 0.38751508283 0.811560752603} Si15 22 0.0 1
14 {} {0.850943020671 0.538123212152 0.948714223817} Si16 23 0.0 1
14 {} {0.105888578383 0.54245650705 0.82731816491} Si17 24 0.0 1
14 {} {0.850906557663 0.463814717215 0.563242147581} Si18 25 0.0 1
14 {} {0.845467975966 0.22891887426 0.942682136393} Si19 26 0.0 1
14 {} {0.0998965839527 0.466710859201 0.694179077551} Si20 27 0.0 1
14 {} {0.0956974187564 0.230104151032 0.814750483205} Si21 28 0.0 1
8 {} {0.365394699566 0.588639441314 0.0484223446772} O5 29 0.0 1
1 {} {0.26345847184 0.594168429842 0.105793114617} H4 30 0.0 1
8 {} {0.143151220275 0.599697416261 0.762963620473} O6 31 0.0 1
1 {} {0.0497694536836 0.619728840205 0.721919201803} H5 32 0.0 1
8 {} {0.334331935305 0.17724560793 0.0410321016723} O7 33 0.0 1
1 {} {0.933362652661 0.173795173591 0.101078676529} H6 34 0.0 1
8 {} {0.0845807450837 0.179280191537 0.714393090585} O8 35 0.0 1
1 {} {0.183951281332 0.175675775987 0.65441291105} H7 36 0.0 1
14 {} {0.349071360213 0.30740240171 0.0630460936571} Si22 37 0.0 1
14 {} {0.349417127003 0.386339768507 0.4449290077} Si23 38 0.0 1
14 {} {0.598923183046 0.307806103087 0.193408127482} Si24 39 0.0 1
14 {} {0.599740181276 0.384040181368 0.318636418661} Si25 40 0.0 1
14 {} {0.357923776011 0.542134598572 0.434740357524} Si26 41 0.0 1
14 {} {0.609375435678 0.538339466198 0.307341234404} Si27 42 0.0 1
14 {} {0.352028218431 0.45792776831 0.0683102742946} Si28 43 0.0 1
14 {} {0.345295254567 0.229928588052 0.442079758316} Si29 44 0.0 1
14 {} {0.604207826797 0.458984885427 0.193175386714} Si30 45 0.0 1
14 {} {0.595346329044 0.229180784944 0.313994844211} Si31 46 0.0 1
8 {} {0.863535439451 0.591660966439 0.533200435338} O9 47 0.0 1
1 {} {0.934842802753 0.622918287408 0.514452720581} H8 48 0.0 1
8 {} {0.615129511104 0.590577729707 0.212519262768} O10 49 0.0 1
1 {} {0.513652505978 0.594095078025 0.15306141462} H9 50 0.0 1
8 {} {0.834387186773 0.178249482992 0.541033535898} O11 51 0.0 1
1 {} {0.433807793625 0.174918650371 0.600937346251} H10 52 0.0 1
8 {} {0.584577293837 0.177495788065 0.215974157623} O12 53 0.0 1
1 {} {0.683436590579 0.174007941503 0.155670509351} H11 54 0.0 1
14 {} {0.348947057503 0.308519005132 0.564020247974} Si32 55 0.0 1
14 {} {0.349400481065 0.383979540269 0.939349323567} Si33 56 0.0 1
14 {} {0.598773174934 0.308259540078 0.693436263551} Si34 57 0.0 1
14 {} {0.599717168061 0.386179755324 0.812574401779} Si35 58 0.0 1
14 {} {0.352711134987 0.536196232886 0.953921101716} Si36 59 0.0 1
14 {} {0.598736857235 0.53996026994 0.824058936306} Si37 60 0.0 1
14 {} {0.349224802566 0.465163683672 0.563356887472} Si38 61 0.0 1
14 {} {0.345492941396 0.228814725279 0.942794628765} Si39 62 0.0 1
14 {} {0.599809091658 0.464504126245 0.692531958535} Si40 63 0.0 1
14 {} {0.595316833768 0.229555850483 0.814637947807} Si41 64 0.0 1
8 {} {0.860356851683 0.590173567339 0.044745660424} O13 65 0.0 1
1 {} {0.76064149341 0.594426655149 0.105156017669} H12 66 0.0 1
8 {} {0.596659159117 0.595496844721 0.745476737487} O14 67 0.0 1
14 {} {0.594751557352 0.660155590861 0.744250657542} Si42 68 0.0 1
8 {} {0.834496805351 0.177284009814 0.0408054706751} O15 69 0.0 1
1 {} {0.433278309088 0.173850680021 0.101276915752} H13 70 0.0 1
8 {} {0.584639264375 0.178599726037 0.714643109193} O16 71 0.0 1
1 {} {0.683856650837 0.175232304294 0.654443922028} H14 72 0.0 1
7 {} {0.442268626459 0.687407836885 0.64931861812} N 73 0.0 1
1 {} {0.431098011562 0.756194438595 0.661163066496} H16 74 0.0 1
9 {} {0.789494817312 0.678623570013 0.714790965987} F4 75 0.0 1
9 {} {0.30404669386 0.681062508461 0.378684999669} F5 76 0.0 1
9 {} {0.545132586215 0.680569481084 0.878723935077} F3 77 0.0 1
9 {} {0.138339183995 0.666945709662 0.562998695584} F1 78 0.0 1
9 {} {0.428356398147 0.794190776207 0.665856447337} F2 79 0.0 1
9 {} {0.574023248869 0.684621604252 0.488979177352} 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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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 {{}}
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Type string atom
UseColor int 0
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@data
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