./iterations/neb0_image08_iter52.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849365899917 0.307673268786 0.0627873536379} Si1 1 0.0 1
14 {} {0.849940963752 0.385170987867 0.444455262931} Si2 2 0.0 1
14 {} {0.0993085689214 0.307451061856 0.192736761361} Si3 3 0.0 1
14 {} {0.0995171824963 0.383455349752 0.317881214559} Si4 4 0.0 1
14 {} {0.85882450922 0.542001370322 0.438473109581} Si5 5 0.0 1
14 {} {0.105005127211 0.53822746488 0.306653161265} Si6 6 0.0 1
14 {} {0.849751895134 0.458681719079 0.0661012895769} Si7 7 0.0 1
14 {} {0.845585097441 0.229765308376 0.442207330788} Si8 8 0.0 1
14 {} {0.100199846913 0.458815758149 0.193727286624} Si9 9 0.0 1
14 {} {0.095409457845 0.229022230342 0.313742562102} Si10 10 0.0 1
8 {} {0.360852279796 0.594985433263 0.517669769708} O1 11 0.0 1
14 {} {0.351295462832 0.661805634533 0.516658762536} Si11 12 0.0 1
8 {} {0.112346228586 0.589450852146 0.209038665996} O2 13 0.0 1
1 {} {0.011998732254 0.593875116679 0.149526509589} H1 14 0.0 1
8 {} {0.334648448244 0.178212689683 0.540592729691} O3 15 0.0 1
1 {} {0.933548596105 0.175147718931 0.601171373621} H2 16 0.0 1
8 {} {0.0843040295535 0.177304342833 0.215950467094} O4 17 0.0 1
1 {} {0.183295195074 0.173752693008 0.155798409145} H3 18 0.0 1
14 {} {0.849733966279 0.308008547888 0.564972398783} Si12 19 0.0 1
14 {} {0.849800316633 0.384257307731 0.938859693859} Si13 20 0.0 1
14 {} {0.0996672909844 0.309202734068 0.694281257681} Si14 21 0.0 1
14 {} {0.100386725862 0.387763530948 0.812654921166} Si15 22 0.0 1
14 {} {0.851114268515 0.537298857719 0.950897155444} Si16 23 0.0 1
14 {} {0.101874079231 0.542780814769 0.822568282032} Si17 24 0.0 1
14 {} {0.850897569268 0.464122456856 0.561244095552} Si18 25 0.0 1
14 {} {0.845606004998 0.229035294121 0.942619057072} Si19 26 0.0 1
14 {} {0.100563150384 0.466627319794 0.691529780827} Si20 27 0.0 1
14 {} {0.0957819079785 0.230160529899 0.814910074472} Si21 28 0.0 1
8 {} {0.36414182368 0.588964691182 0.0468791964418} O5 29 0.0 1
1 {} {0.263554687008 0.59408061393 0.106278851096} H4 30 0.0 1
8 {} {0.120549864043 0.603723739209 0.778616896364} O6 31 0.0 1
1 {} {0.0914284093224 0.624400850554 0.704583827881} H5 32 0.0 1
8 {} {0.334495371412 0.177518139088 0.0410754257073} O7 33 0.0 1
1 {} {0.933556118789 0.173898654161 0.101052427403} H6 34 0.0 1
8 {} {0.0846354380981 0.179549995031 0.71403433796} O8 35 0.0 1
1 {} {0.184173422933 0.175770876782 0.654247881485} H7 36 0.0 1
14 {} {0.34922298258 0.307712137709 0.0627876122908} Si22 37 0.0 1
14 {} {0.349472790438 0.385894214935 0.444445145399} Si23 38 0.0 1
14 {} {0.599252548847 0.307830245766 0.192659232184} Si24 39 0.0 1
14 {} {0.599940233982 0.383776606071 0.318406679799} Si25 40 0.0 1
14 {} {0.356254973422 0.54212610811 0.434172234551} Si26 41 0.0 1
14 {} {0.608380213382 0.539889162894 0.309014768991} Si27 42 0.0 1
14 {} {0.352279215708 0.458566789237 0.0680099859982} Si28 43 0.0 1
14 {} {0.345400704835 0.229677391063 0.442028452434} Si29 44 0.0 1
14 {} {0.60252057819 0.459824854285 0.196310088002} Si30 45 0.0 1
14 {} {0.595546293783 0.229401413738 0.313872018102} Si31 46 0.0 1
8 {} {0.868996532293 0.591642412213 0.535924892361} O9 47 0.0 1
1 {} {0.945678973886 0.622496717768 0.52497222106} H8 48 0.0 1
8 {} {0.615637999478 0.591022830277 0.211305805082} O10 49 0.0 1
1 {} {0.514161611715 0.594985532599 0.15244583736} H9 50 0.0 1
8 {} {0.834381197332 0.178379146537 0.54092395975} O11 51 0.0 1
1 {} {0.433744509773 0.174709887048 0.600775764706} H10 52 0.0 1
8 {} {0.584685592183 0.177758835702 0.215859849576} O12 53 0.0 1
1 {} {0.68367666825 0.174168627428 0.155717146375} H11 54 0.0 1
14 {} {0.34904127865 0.308228264518 0.564398498588} Si32 55 0.0 1
14 {} {0.350359027054 0.384429557046 0.939583312117} Si33 56 0.0 1
14 {} {0.599167731722 0.308466233674 0.69357429782} Si34 57 0.0 1
14 {} {0.599778327967 0.386500127136 0.812457893496} Si35 58 0.0 1
14 {} {0.351707301291 0.536797009206 0.952842187924} Si36 59 0.0 1
14 {} {0.599724738892 0.540681863243 0.821250363809} Si37 60 0.0 1
14 {} {0.350665147983 0.465192908206 0.560939967008} Si38 61 0.0 1
14 {} {0.345785841898 0.229028970626 0.942743243344} Si39 62 0.0 1
14 {} {0.600493320646 0.464781407364 0.691431293493} Si40 63 0.0 1
14 {} {0.595592207258 0.229751645076 0.814657659663} Si41 64 0.0 1
8 {} {0.861132450977 0.58975338664 0.0444250453714} O13 65 0.0 1
1 {} {0.76198329651 0.59456555758 0.105263710675} H12 66 0.0 1
8 {} {0.596856072367 0.596268001867 0.745650527166} O14 67 0.0 1
14 {} {0.590268965757 0.661709026269 0.747415764611} Si42 68 0.0 1
8 {} {0.834567378851 0.177513816786 0.0409081836985} O15 69 0.0 1
1 {} {0.433508397576 0.1740157028 0.101231441314} H13 70 0.0 1
8 {} {0.5845246872 0.178913069796 0.714443988953} O16 71 0.0 1
1 {} {0.683849554811 0.175401796493 0.654390055994} H14 72 0.0 1
7 {} {0.438325813815 0.688430032271 0.652513130647} N 73 0.0 1
1 {} {0.436081706138 0.752039974347 0.657952785602} H16 74 0.0 1
9 {} {0.785735391597 0.679595487955 0.718304351} F4 75 0.0 1
9 {} {0.275278257769 0.680741925929 0.383790185275} F5 76 0.0 1
9 {} {0.551171580729 0.678841243433 0.886498595153} F3 77 0.0 1
9 {} {0.140975712067 0.663856840992 0.575822887314} F1 78 0.0 1
9 {} {0.43612752283 0.791552471035 0.658723484372} F2 79 0.0 1
9 {} {0.556949453391 0.675551120202 0.466929232434} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end