iterations/neb0_image05_iter73.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 {} {0.848792798163 0.307683818737 0.0637232590019} Si1 1 0.0 1
14 {} {0.849278837108 0.38511950022 0.44415569095} Si2 2 0.0 1
14 {} {0.0987760558201 0.307421089393 0.192576524522} Si3 3 0.0 1
14 {} {0.0982145992551 0.383641620176 0.318155002886} Si4 4 0.0 1
14 {} {0.854517356951 0.539774640547 0.43640096368} Si5 5 0.0 1
14 {} {0.101283896306 0.536591806613 0.307377839427} Si6 6 0.0 1
14 {} {0.850121289788 0.459305749991 0.0629679813813} Si7 7 0.0 1
14 {} {0.845232962754 0.229654382571 0.442025659721} Si8 8 0.0 1
14 {} {0.0980272132947 0.458384286767 0.190404997332} Si9 9 0.0 1
14 {} {0.0950510856652 0.228981267317 0.314192299174} Si10 10 0.0 1
8 {} {0.345773931046 0.593063823962 0.513882977473} O1 11 0.0 1
14 {} {0.33147188791 0.655736291152 0.515732647752} Si11 12 0.0 1
8 {} {0.110258938212 0.589889633172 0.213250420327} O2 13 0.0 1
1 {} {0.0116669234871 0.593436554712 0.152182549901} H1 14 0.0 1
8 {} {0.334437753161 0.178222852547 0.54094357233} O3 15 0.0 1
1 {} {0.933458727201 0.175172480203 0.601519450627} H2 16 0.0 1
8 {} {0.0842231155005 0.177184513174 0.21617807237} O4 17 0.0 1
1 {} {0.183032057504 0.173795692671 0.155839628299} H3 18 0.0 1
14 {} {0.849332642953 0.307889541095 0.565327171588} Si12 19 0.0 1
14 {} {0.849567537385 0.384003928416 0.937877500824} Si13 20 0.0 1
14 {} {0.0993143415038 0.308673190504 0.693145019844} Si14 21 0.0 1
14 {} {0.099486963948 0.386592591952 0.813168064608} Si15 22 0.0 1
14 {} {0.85263657217 0.538433535682 0.947588809498} Si16 23 0.0 1
14 {} {0.106486973056 0.541045492334 0.826275657206} Si17 24 0.0 1
14 {} {0.850184731335 0.463499332121 0.564458412897} Si18 25 0.0 1
14 {} {0.845242856733 0.229014590796 0.942437251116} Si19 26 0.0 1
14 {} {0.0987712808438 0.465314566229 0.693367149577} Si20 27 0.0 1
14 {} {0.095455087298 0.229968803765 0.815013063386} Si21 28 0.0 1
8 {} {0.364470997429 0.589230592319 0.0476002521847} O5 29 0.0 1
1 {} {0.26340144321 0.593654653298 0.106098979927} H4 30 0.0 1
8 {} {0.131896524864 0.599216281069 0.756352096831} O6 31 0.0 1
1 {} {0.0303225992205 0.619648531985 0.732905835882} H5 32 0.0 1
8 {} {0.334352869189 0.177183992114 0.040908725611} O7 33 0.0 1
1 {} {0.933111102949 0.173885766492 0.10108663395} H6 34 0.0 1
8 {} {0.0846025791682 0.178987896033 0.714733383442} O8 35 0.0 1
1 {} {0.183800568762 0.17555826624 0.654567192871} H7 36 0.0 1
14 {} {0.348940121046 0.30745797691 0.0637626308118} Si22 37 0.0 1
14 {} {0.349100687949 0.385035675291 0.442706922584} Si23 38 0.0 1
14 {} {0.598908228628 0.307726017416 0.192824672357} Si24 39 0.0 1
14 {} {0.600226576758 0.383930010831 0.318507138721} Si25 40 0.0 1
14 {} {0.35244584707 0.536846505017 0.430366648991} Si26 41 0.0 1
14 {} {0.606311188621 0.537521681832 0.309032023009} Si27 42 0.0 1
14 {} {0.351395827278 0.457912336392 0.0683847391189} Si28 43 0.0 1
14 {} {0.345064360626 0.229610881063 0.441812831874} Si29 44 0.0 1
14 {} {0.603210007887 0.458884937424 0.191650228949} Si30 45 0.0 1
14 {} {0.59517971818 0.229183229261 0.31423663191} Si31 46 0.0 1
8 {} {0.851054516711 0.593193966973 0.527936952634} O9 47 0.0 1
1 {} {0.93534923746 0.621208651778 0.514382656079} H8 48 0.0 1
8 {} {0.612939151525 0.590359212028 0.214142740304} O10 49 0.0 1
1 {} {0.513066368356 0.593418147046 0.15353963228} H9 50 0.0 1
8 {} {0.834402255972 0.178250736937 0.541149881344} O11 51 0.0 1
1 {} {0.433568978539 0.174991405642 0.601164058027} H10 52 0.0 1
8 {} {0.584473052886 0.177385827207 0.216187899132} O12 53 0.0 1
1 {} {0.683225841087 0.174041776392 0.155806224389} H11 54 0.0 1
14 {} {0.348765840691 0.307857238517 0.564726814968} Si32 55 0.0 1
14 {} {0.34922697338 0.383886026227 0.938593564961} Si33 56 0.0 1
14 {} {0.598779562632 0.30831503206 0.69260604096} Si34 57 0.0 1
14 {} {0.599290759651 0.38596796745 0.813456935573} Si35 58 0.0 1
14 {} {0.353611503264 0.536303925474 0.952873582461} Si36 59 0.0 1
14 {} {0.600009568646 0.539138229028 0.824434135827} Si37 60 0.0 1
14 {} {0.34844496882 0.462926592287 0.565323773709} Si38 61 0.0 1
14 {} {0.345273567707 0.228881971733 0.942641705247} Si39 62 0.0 1
14 {} {0.599789971327 0.464022941826 0.69142430757} Si40 63 0.0 1
14 {} {0.595117901307 0.229691450628 0.814958242078} Si41 64 0.0 1
8 {} {0.859926518277 0.590869179438 0.0439195856996} O13 65 0.0 1
1 {} {0.761230022293 0.593921514321 0.105129459859} H12 66 0.0 1
8 {} {0.590372986863 0.595843608748 0.742841507697} O14 67 0.0 1
14 {} {0.606476087525 0.65858622231 0.736450357433} Si42 68 0.0 1
8 {} {0.83437168586 0.177300107671 0.0406925573857} O15 69 0.0 1
1 {} {0.433154508162 0.173916851949 0.101298276535} H13 70 0.0 1
8 {} {0.584480452702 0.178636028762 0.714874088131} O16 71 0.0 1
1 {} {0.683661937531 0.175355285938 0.654640691503} H14 72 0.0 1
7 {} {0.48836001869 0.68588543459 0.611555295164} N 73 0.0 1
1 {} {0.412857243238 0.757502219731 0.669922065095} H16 74 0.0 1
9 {} {0.804830712029 0.675923997463 0.719089066937} F4 75 0.0 1
9 {} {0.351787598548 0.680562720679 0.381763582874} F5 76 0.0 1
9 {} {0.536268701308 0.685668612249 0.859051788297} F3 77 0.0 1
9 {} {0.139236875801 0.671612410446 0.562130267894} F1 78 0.0 1
9 {} {0.407705608785 0.793905314388 0.68671432664} F2 79 0.0 1
9 {} {0.618091848851 0.710132888135 0.53112400325} 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