iterations/neb0_image06_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849312849619 0.307842965856 0.0635316157757} Si1 1 0.0 1
14 {} {0.849692700534 0.385101553066 0.444312549371} Si2 2 0.0 1
14 {} {0.0993282230443 0.307598442759 0.192596805624} Si3 3 0.0 1
14 {} {0.0990825327682 0.383615807794 0.318796996813} Si4 4 0.0 1
14 {} {0.856555534155 0.53971643071 0.436887253272} Si5 5 0.0 1
14 {} {0.102459387643 0.537034887016 0.307273692382} Si6 6 0.0 1
14 {} {0.851074784116 0.459265604173 0.0638765491574} Si7 7 0.0 1
14 {} {0.84546454768 0.229819026525 0.442023492466} Si8 8 0.0 1
14 {} {0.0991735482228 0.458449046295 0.191601468712} Si9 9 0.0 1
14 {} {0.0953144450657 0.229188798604 0.314172100809} Si10 10 0.0 1
8 {} {0.346970455608 0.593721279351 0.514442300443} O1 11 0.0 1
14 {} {0.319378395327 0.655936934589 0.52179534795} Si11 12 0.0 1
8 {} {0.110119519569 0.590022983109 0.212312123471} O2 13 0.0 1
1 {} {0.0114720981891 0.593352248444 0.151031637949} H1 14 0.0 1
8 {} {0.334743698127 0.1784467416 0.540757060046} O3 15 0.0 1
1 {} {0.933583533956 0.175305322897 0.601319956486} H2 16 0.0 1
8 {} {0.0844783487384 0.17736808275 0.216191813942} O4 17 0.0 1
1 {} {0.183239011614 0.173952379634 0.155873156918} H3 18 0.0 1
14 {} {0.849697391697 0.307984148063 0.565507445123} Si12 19 0.0 1
14 {} {0.85027208119 0.384212355021 0.937828773326} Si13 20 0.0 1
14 {} {0.0997249814559 0.30919687407 0.693548263539} Si14 21 0.0 1
14 {} {0.100046970821 0.38740816437 0.812647639019} Si15 22 0.0 1
14 {} {0.852257710014 0.538390337336 0.94774877499} Si16 23 0.0 1
14 {} {0.10756448486 0.541478125319 0.828124444974} Si17 24 0.0 1
14 {} {0.850959876472 0.463422821902 0.564221715186} Si18 25 0.0 1
14 {} {0.845553205597 0.229161538122 0.942433259546} Si19 26 0.0 1
14 {} {0.0996922695523 0.466215068812 0.693316102335} Si20 27 0.0 1
14 {} {0.0957542020775 0.230303052895 0.81502355799} Si21 28 0.0 1
8 {} {0.36565938458 0.589153595806 0.0480130392401} O5 29 0.0 1
1 {} {0.263958393106 0.593900258883 0.105877818501} H4 30 0.0 1
8 {} {0.140056636364 0.600006258573 0.76253547637} O6 31 0.0 1
1 {} {0.0432914746313 0.618920123746 0.725024980844} H5 32 0.0 1
8 {} {0.334579452453 0.17738627415 0.0409396698247} O7 33 0.0 1
1 {} {0.933447217635 0.174047179685 0.1010535643} H6 34 0.0 1
8 {} {0.084810747468 0.179425336727 0.714440689337} O8 35 0.0 1
1 {} {0.184079267147 0.175896343904 0.654409420856} H7 36 0.0 1
14 {} {0.349260010053 0.307609418631 0.0635432333168} Si22 37 0.0 1
14 {} {0.349505364613 0.385390935442 0.443502751191} Si23 38 0.0 1
14 {} {0.599203971436 0.307979585505 0.192764519739} Si24 39 0.0 1
14 {} {0.60029805198 0.384102262228 0.318948172309} Si25 40 0.0 1
14 {} {0.353713565459 0.53803203681 0.43028911729} Si26 41 0.0 1
14 {} {0.607956355151 0.538255389833 0.309299546327} Si27 42 0.0 1
14 {} {0.35231521507 0.457856549095 0.0693323077672} Si28 43 0.0 1
14 {} {0.34526005807 0.229917131458 0.441828103643} Si29 44 0.0 1
14 {} {0.604060436255 0.459118078448 0.192618217547} Si30 45 0.0 1
14 {} {0.595389925602 0.229430156348 0.31422158027} Si31 46 0.0 1
8 {} {0.858461477845 0.591395372792 0.533561912283} O9 47 0.0 1
1 {} {0.931031339859 0.622006629234 0.514310358391} H8 48 0.0 1
8 {} {0.613776212489 0.59097806163 0.213901502077} O10 49 0.0 1
1 {} {0.513536035778 0.593818231932 0.153265703044} H9 50 0.0 1
8 {} {0.834592220639 0.178330191567 0.540933604397} O11 51 0.0 1
1 {} {0.433833661594 0.175080367911 0.600911696974} H10 52 0.0 1
8 {} {0.58478560568 0.177659865668 0.216057104488} O12 53 0.0 1
1 {} {0.683551408931 0.174280887897 0.155719967485} H11 54 0.0 1
14 {} {0.348924027192 0.308170068641 0.56483093421} Si32 55 0.0 1
14 {} {0.34949024692 0.384094748354 0.938726164909} Si33 56 0.0 1
14 {} {0.59893374059 0.308407196954 0.692796313478} Si34 57 0.0 1
14 {} {0.599554652944 0.386150500032 0.813367883663} Si35 58 0.0 1
14 {} {0.354976706233 0.536074184902 0.953678612227} Si36 59 0.0 1
14 {} {0.600212217301 0.539144706095 0.824563198924} Si37 60 0.0 1
14 {} {0.349029327955 0.463545235795 0.564704259383} Si38 61 0.0 1
14 {} {0.345578271355 0.229046121596 0.942571194959} Si39 62 0.0 1
14 {} {0.600156016374 0.464250307582 0.69142734759} Si40 63 0.0 1
14 {} {0.595408532382 0.229793170549 0.81493280623} Si41 64 0.0 1
8 {} {0.859959334166 0.590743606786 0.0443648533016} O13 65 0.0 1
1 {} {0.760932200908 0.59422063832 0.105407643713} H12 66 0.0 1
8 {} {0.591521080955 0.59587851373 0.742917995063} O14 67 0.0 1
14 {} {0.599991232489 0.658757245606 0.738625455112} Si42 68 0.0 1
8 {} {0.834704538167 0.17744376218 0.0407009813393} O15 69 0.0 1
1 {} {0.433387740194 0.174111814762 0.101276147977} H13 70 0.0 1
8 {} {0.584787705179 0.178766507049 0.714732665968} O16 71 0.0 1
1 {} {0.683908562965 0.175489698145 0.654492483509} H14 72 0.0 1
7 {} {0.480591891273 0.686171364363 0.614102677949} N 73 0.0 1
1 {} {0.429417372753 0.756223329954 0.656820716413} H16 74 0.0 1
9 {} {0.795116434832 0.67870317406 0.718312862355} F4 75 0.0 1
9 {} {0.322562563515 0.682347696912 0.389223398598} F5 76 0.0 1
9 {} {0.526697001518 0.684186740124 0.862355472678} F3 77 0.0 1
9 {} {0.128629935967 0.668967658614 0.574687493} F1 78 0.0 1
9 {} {0.425600839523 0.793415287901 0.669004731776} F2 79 0.0 1
9 {} {0.612590264667 0.696843444354 0.519127031692} F6 80 0.0 1
@end
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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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@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end