iterations/neb0_image03_iter40.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848360304444 0.30712139333 0.0629846119927} Si1 1 0.0 1
14 {} {0.848824014576 0.385135918657 0.444720788113} Si2 2 0.0 1
14 {} {0.0983357291371 0.307014282007 0.19291434353} Si3 3 0.0 1
14 {} {0.0985725808851 0.383163002353 0.317823267022} Si4 4 0.0 1
14 {} {0.855699885355 0.541331357911 0.436708434384} Si5 5 0.0 1
14 {} {0.104048734779 0.537618623203 0.307777553948} Si6 6 0.0 1
14 {} {0.849415863274 0.458608546989 0.0650119635934} Si7 7 0.0 1
14 {} {0.84502067393 0.229339408314 0.442181034472} Si8 8 0.0 1
14 {} {0.0997527250863 0.458452348131 0.193138952236} Si9 9 0.0 1
14 {} {0.0948798080293 0.228583524386 0.313906729046} Si10 10 0.0 1
8 {} {0.357493664178 0.593386144443 0.521027160013} O1 11 0.0 1
14 {} {0.332077564986 0.657987667196 0.529993882518} Si11 12 0.0 1
8 {} {0.111538223642 0.589624930073 0.21159361946} O2 13 0.0 1
1 {} {0.0119614940231 0.59342273281 0.151179544452} H1 14 0.0 1
8 {} {0.333999635904 0.177837149466 0.541145382758} O3 15 0.0 1
1 {} {0.933118601282 0.174775915486 0.601552407741} H2 16 0.0 1
8 {} {0.0837038542567 0.176896222741 0.215945202408} O4 17 0.0 1
1 {} {0.182743538219 0.173362637445 0.155853278798} H3 18 0.0 1
14 {} {0.848814743206 0.307691497281 0.564563160426} Si12 19 0.0 1
14 {} {0.849067561518 0.383620355029 0.939103324672} Si13 20 0.0 1
14 {} {0.0987919936228 0.308153160279 0.69380412933} Si14 21 0.0 1
14 {} {0.0995223952017 0.386373288257 0.812454061064} Si15 22 0.0 1
14 {} {0.849256635414 0.537488106365 0.948677956408} Si16 23 0.0 1
14 {} {0.100392249567 0.541891518863 0.823302091016} Si17 24 0.0 1
14 {} {0.850145813764 0.464057283252 0.562250122722} Si18 25 0.0 1
14 {} {0.845039290376 0.228532343397 0.942713107184} Si19 26 0.0 1
14 {} {0.0990901275676 0.46536819461 0.693342288352} Si20 27 0.0 1
14 {} {0.0951095501244 0.229387184596 0.814873581479} Si21 28 0.0 1
8 {} {0.362544462607 0.588671778212 0.0466722188284} O5 29 0.0 1
1 {} {0.262584868666 0.593615897659 0.106000374368} H4 30 0.0 1
8 {} {0.130354847555 0.599046208201 0.753679216299} O6 31 0.0 1
1 {} {0.0324454114315 0.622883267651 0.732817964781} H5 32 0.0 1
8 {} {0.333821109461 0.176944224679 0.0410977306893} O7 33 0.0 1
1 {} {0.932933378976 0.173465934342 0.101192069839} H6 34 0.0 1
8 {} {0.0840170796478 0.178575751488 0.714467601152} O8 35 0.0 1
1 {} {0.183476649673 0.175036158048 0.654547272199} H7 36 0.0 1
14 {} {0.348409310154 0.30710722748 0.0630255763273} Si22 37 0.0 1
14 {} {0.348913908842 0.3852130294 0.444474354342} Si23 38 0.0 1
14 {} {0.598400440744 0.307101575498 0.192861367402} Si24 39 0.0 1
14 {} {0.59913228491 0.383177518738 0.317867099684} Si25 40 0.0 1
14 {} {0.35468525803 0.539928177374 0.433669822187} Si26 41 0.0 1
14 {} {0.605713023853 0.538531881551 0.308858946719} Si27 42 0.0 1
14 {} {0.350491857776 0.458391813796 0.0663199806406} Si28 43 0.0 1
14 {} {0.345010128983 0.229116485443 0.442015380806} Si29 44 0.0 1
14 {} {0.60064366075 0.458959885403 0.194611067585} Si30 45 0.0 1
14 {} {0.595044380624 0.228715843769 0.313918118191} Si31 46 0.0 1
8 {} {0.853488246698 0.593963231243 0.526297673707} O9 47 0.0 1
1 {} {0.942897558865 0.621677487129 0.52111174959} H8 48 0.0 1
8 {} {0.614157913627 0.589978337394 0.211370376489} O10 49 0.0 1
1 {} {0.513403153913 0.593879053517 0.151929162543} H9 50 0.0 1
8 {} {0.833844121112 0.178119352178 0.54142912238} O11 51 0.0 1
1 {} {0.433188231933 0.174451248289 0.601304667146} H10 52 0.0 1
8 {} {0.584011176236 0.177059182555 0.215893391038} O12 53 0.0 1
1 {} {0.682974864312 0.173522479681 0.155739253695} H11 54 0.0 1
14 {} {0.348552477463 0.307585702665 0.564347157903} Si32 55 0.0 1
14 {} {0.349552932615 0.383717886221 0.939588291453} Si33 56 0.0 1
14 {} {0.598609265771 0.307928133974 0.693530846669} Si34 57 0.0 1
14 {} {0.599149945031 0.385921740179 0.812162693322} Si35 58 0.0 1
14 {} {0.34829995924 0.536777111464 0.950958188826} Si36 59 0.0 1
14 {} {0.596720300483 0.539718697445 0.823748142416} Si37 60 0.0 1
14 {} {0.349330236924 0.464165981043 0.562640203281} Si38 61 0.0 1
14 {} {0.345053453789 0.228500415264 0.94279950309} Si39 62 0.0 1
14 {} {0.599842327183 0.464383075861 0.692418936181} Si40 63 0.0 1
14 {} {0.595031221712 0.229272954364 0.814808046851} Si41 64 0.0 1
8 {} {0.861682858648 0.589484481056 0.0447096306513} O13 65 0.0 1
1 {} {0.762167107107 0.594066954371 0.104971883321} H12 66 0.0 1
8 {} {0.594973298576 0.594559901498 0.743062053402} O14 67 0.0 1
14 {} {0.596837238142 0.65932871312 0.742716876206} Si42 68 0.0 1
8 {} {0.833959972949 0.176986286998 0.0410214317117} O15 69 0.0 1
1 {} {0.432853925923 0.173456987378 0.101213441561} H13 70 0.0 1
8 {} {0.583893762393 0.17835661292 0.714695313118} O16 71 0.0 1
1 {} {0.683266481893 0.174935252336 0.654665450383} H14 72 0.0 1
7 {} {0.452402543791 0.68404204078 0.642417137446} N 73 0.0 1
1 {} {0.443848436688 0.725817213433 0.647893478805} H16 74 0.0 1
9 {} {0.798330985085 0.674938575455 0.720979145536} F4 75 0.0 1
9 {} {0.36213520531 0.679230247225 0.392938308318} F5 76 0.0 1
9 {} {0.559572833213 0.680259921443 0.879451910874} F3 77 0.0 1
9 {} {0.12344184747 0.668323426381 0.550718759461} F1 78 0.0 1
9 {} {0.448732202376 0.783599752911 0.646225791614} F2 79 0.0 1
9 {} {0.57643724065 0.765718481911 0.515855194978} 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
@end
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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