iterations/neb0_image05_iter68.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848845119558 0.307663175278 0.0635702006599} Si1 1 0.0 1
14 {} {0.849243446703 0.385160927622 0.444253982686} Si2 2 0.0 1
14 {} {0.0988048860939 0.307412049681 0.192723889272} Si3 3 0.0 1
14 {} {0.0983051447886 0.383680821873 0.318141141498} Si4 4 0.0 1
14 {} {0.854718006382 0.539742824509 0.436515399703} Si5 5 0.0 1
14 {} {0.101050961176 0.536570926447 0.307382685601} Si6 6 0.0 1
14 {} {0.850166997928 0.459491496012 0.0626139311873} Si7 7 0.0 1
14 {} {0.845214799277 0.229669060003 0.441986230175} Si8 8 0.0 1
14 {} {0.0977266510161 0.458455811026 0.190573742495} Si9 9 0.0 1
14 {} {0.0950744682563 0.228983011664 0.314253263062} Si10 10 0.0 1
8 {} {0.344958017631 0.59304529668 0.513635801961} O1 11 0.0 1
14 {} {0.331577180996 0.655813650209 0.516120722292} Si11 12 0.0 1
8 {} {0.110131990311 0.589919887134 0.213368606681} O2 13 0.0 1
1 {} {0.0117664127762 0.593400693001 0.152097776368} H1 14 0.0 1
8 {} {0.334505596827 0.178251978568 0.540896395034} O3 15 0.0 1
1 {} {0.933421611728 0.175159876264 0.601528719132} H2 16 0.0 1
8 {} {0.0842689827817 0.177179994403 0.216188941895} O4 17 0.0 1
1 {} {0.183002438043 0.173771686517 0.155810225642} H3 18 0.0 1
14 {} {0.84935991407 0.307901481495 0.565231533804} Si12 19 0.0 1
14 {} {0.849679246137 0.384101373734 0.938016794152} Si13 20 0.0 1
14 {} {0.09943587723 0.308780106 0.693388757844} Si14 21 0.0 1
14 {} {0.0994485336514 0.386709183277 0.812796226035} Si15 22 0.0 1
14 {} {0.852648639649 0.538555253929 0.947128362653} Si16 23 0.0 1
14 {} {0.106402123636 0.541033519131 0.826937312276} Si17 24 0.0 1
14 {} {0.850181529986 0.463436907835 0.564285667232} Si18 25 0.0 1
14 {} {0.845208529459 0.228985120503 0.942391118674} Si19 26 0.0 1
14 {} {0.0988215896976 0.465207992896 0.693401838633} Si20 27 0.0 1
14 {} {0.0954512694571 0.230000121976 0.814979434458} Si21 28 0.0 1
8 {} {0.364286329523 0.589226434271 0.0475989700645} O5 29 0.0 1
1 {} {0.26327133143 0.593741378014 0.106183144262} H4 30 0.0 1
8 {} {0.1318095682 0.599121490576 0.756132741667} O6 31 0.0 1
1 {} {0.0298808012758 0.61961531442 0.733234663135} H5 32 0.0 1
8 {} {0.334409697046 0.17719415949 0.0409043481687} O7 33 0.0 1
1 {} {0.933094437001 0.173862195247 0.101117080587} H6 34 0.0 1
8 {} {0.0846683093599 0.178971556924 0.71476838199} O8 35 0.0 1
1 {} {0.183763321364 0.175533524991 0.654543463429} H7 36 0.0 1
14 {} {0.348855463891 0.307432568098 0.0635889829868} Si22 37 0.0 1
14 {} {0.349033609843 0.385035795209 0.442994360677} Si23 38 0.0 1
14 {} {0.598858887451 0.307738951648 0.193020888529} Si24 39 0.0 1
14 {} {0.600065012618 0.384055790566 0.318473944892} Si25 40 0.0 1
14 {} {0.352460539266 0.536712177871 0.430367345182} Si26 41 0.0 1
14 {} {0.606812005077 0.537394338897 0.308887339466} Si27 42 0.0 1
14 {} {0.351446035269 0.457858743949 0.0685028582265} Si28 43 0.0 1
14 {} {0.345043965023 0.229670402782 0.441827505792} Si29 44 0.0 1
14 {} {0.603546448303 0.458846425354 0.191353899253} Si30 45 0.0 1
14 {} {0.595117439034 0.229154043579 0.314327717673} Si31 46 0.0 1
8 {} {0.851102177713 0.593266750013 0.52800660984} O9 47 0.0 1
1 {} {0.93512069207 0.62112292161 0.514186195401} H8 48 0.0 1
8 {} {0.612652715148 0.590430257588 0.214280506768} O10 49 0.0 1
1 {} {0.512991876665 0.59342323348 0.153347090579} H9 50 0.0 1
8 {} {0.834450942514 0.178257909037 0.541123288708} O11 51 0.0 1
1 {} {0.433533975993 0.174976964135 0.601159456481} H10 52 0.0 1
8 {} {0.584505802844 0.17736627811 0.216193270429} O12 53 0.0 1
1 {} {0.683219174421 0.174025310785 0.15578208734} H11 54 0.0 1
14 {} {0.348732615469 0.307908687481 0.564521095253} Si32 55 0.0 1
14 {} {0.349076290769 0.383885600117 0.938598555386} Si33 56 0.0 1
14 {} {0.598683556228 0.308341784521 0.692735785239} Si34 57 0.0 1
14 {} {0.599296360377 0.386057891187 0.8132265249} Si35 58 0.0 1
14 {} {0.354507007389 0.536271686057 0.952913259332} Si36 59 0.0 1
14 {} {0.600408764667 0.538931606233 0.824521504186} Si37 60 0.0 1
14 {} {0.348351631358 0.462578981038 0.565296427407} Si38 61 0.0 1
14 {} {0.345207928689 0.22888383031 0.942575933322} Si39 62 0.0 1
14 {} {0.599650232322 0.464065178344 0.691803249667} Si40 63 0.0 1
14 {} {0.595051258659 0.229713318463 0.814950719257} Si41 64 0.0 1
8 {} {0.859870856371 0.590834707302 0.0438398458427} O13 65 0.0 1
1 {} {0.761210755231 0.593937829123 0.105152872786} H12 66 0.0 1
8 {} {0.590995225069 0.595619567238 0.742052135641} O14 67 0.0 1
14 {} {0.606045048313 0.658590956102 0.736465227017} Si42 68 0.0 1
8 {} {0.834378911861 0.177270155415 0.0407092728462} O15 69 0.0 1
1 {} {0.433137472468 0.173897501835 0.101329541448} H13 70 0.0 1
8 {} {0.584541795622 0.178628914274 0.714906479777} O16 71 0.0 1
1 {} {0.683625703877 0.175337160613 0.654616964258} H14 72 0.0 1
7 {} {0.48961605189 0.685816399901 0.611210630882} N 73 0.0 1
1 {} {0.411873505259 0.757555620896 0.670470724088} H16 74 0.0 1
9 {} {0.804480308264 0.676016510149 0.717880983674} F4 75 0.0 1
9 {} {0.351732952595 0.680444025449 0.382121869144} F5 76 0.0 1
9 {} {0.535802812877 0.686124975216 0.8588478014} F3 77 0.0 1
9 {} {0.138904041991 0.671453181691 0.561832102005} F1 78 0.0 1
9 {} {0.407666845783 0.794195462522 0.68705709077} F2 79 0.0 1
9 {} {0.61977403811 0.709953629805 0.532489840854} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
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