iterations/neb0_image01_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847808597275 0.306654170448 0.0634333214931} Si1 1 0.0 1
14 {} {0.848074859237 0.385022081151 0.444707418438} Si2 2 0.0 1
14 {} {0.0976334331155 0.306687066922 0.193217555358} Si3 3 0.0 1
14 {} {0.0980115594211 0.382909061363 0.318090381378} Si4 4 0.0 1
14 {} {0.853698963037 0.540607612943 0.434641001499} Si5 5 0.0 1
14 {} {0.103304048376 0.53709237344 0.308527028703} Si6 6 0.0 1
14 {} {0.849156568895 0.457894177515 0.0651677018662} Si7 7 0.0 1
14 {} {0.844135464791 0.228834124361 0.441984616294} Si8 8 0.0 1
14 {} {0.0990424895946 0.458103999188 0.193078849662} Si9 9 0.0 1
14 {} {0.09420879088 0.2282007136 0.314261168181} Si10 10 0.0 1
8 {} {0.362783681884 0.593193929736 0.518632738907} O1 11 0.0 1
14 {} {0.348416840785 0.657676889883 0.521102839312} Si11 12 0.0 1
8 {} {0.111574786047 0.589498184503 0.212914328229} O2 13 0.0 1
1 {} {0.0117564068533 0.59308404935 0.152585182508} H1 14 0.0 1
8 {} {0.333271646988 0.177612851103 0.541599423847} O3 15 0.0 1
1 {} {0.932576728128 0.174525597729 0.602043633587} H2 16 0.0 1
8 {} {0.0831323990808 0.176550511115 0.216064050578} O4 17 0.0 1
1 {} {0.182151569921 0.173079909679 0.155875900953} H3 18 0.0 1
14 {} {0.847626253681 0.307313744284 0.56420945588} Si12 19 0.0 1
14 {} {0.849067015836 0.383022779669 0.938961404407} Si13 20 0.0 1
14 {} {0.0977103522157 0.307378181993 0.693120132872} Si14 21 0.0 1
14 {} {0.0988979403888 0.385284138546 0.81197880347} Si15 22 0.0 1
14 {} {0.849561467933 0.536593335641 0.949150822562} Si16 23 0.0 1
14 {} {0.0977240445011 0.539940743713 0.823495439162} Si17 24 0.0 1
14 {} {0.849709844973 0.463849714247 0.562914779077} Si18 25 0.0 1
14 {} {0.844114634287 0.228088565105 0.942796317958} Si19 26 0.0 1
14 {} {0.0987043618236 0.463919006634 0.692975549731} Si20 27 0.0 1
14 {} {0.0941045520806 0.228860280651 0.815025800353} Si21 28 0.0 1
8 {} {0.3606472663 0.588583478684 0.0459551411013} O5 29 0.0 1
1 {} {0.261103137774 0.593136395566 0.106157513006} H4 30 0.0 1
8 {} {0.110497849401 0.596488811367 0.742367222273} O6 31 0.0 1
1 {} {0.0179730515796 0.621979748007 0.73849270442} H5 32 0.0 1
8 {} {0.333092336883 0.176422909305 0.041099422965} O7 33 0.0 1
1 {} {0.932231077529 0.173145864269 0.101475044871} H6 34 0.0 1
8 {} {0.0833201259513 0.177855976487 0.715012906917} O8 35 0.0 1
1 {} {0.182655975494 0.174529647174 0.65488669235} H7 36 0.0 1
14 {} {0.347561121794 0.306611556927 0.0634582408054} Si22 37 0.0 1
14 {} {0.348416508188 0.384767757596 0.444364548648} Si23 38 0.0 1
14 {} {0.597670575828 0.306544336365 0.192982491661} Si24 39 0.0 1
14 {} {0.598472117308 0.382762380231 0.317709794262} Si25 40 0.0 1
14 {} {0.355330560327 0.538847355365 0.433039797255} Si26 41 0.0 1
14 {} {0.605371749254 0.536876188498 0.307171716109} Si27 42 0.0 1
14 {} {0.348658648411 0.457809735699 0.065571110631} Si28 43 0.0 1
14 {} {0.344328747981 0.228737685309 0.441944211892} Si29 44 0.0 1
14 {} {0.599451501 0.457901353962 0.192535273324} Si30 45 0.0 1
14 {} {0.594259619565 0.228043577965 0.313985391232} Si31 46 0.0 1
8 {} {0.842335952479 0.595806014717 0.517007948775} O9 47 0.0 1
1 {} {0.939763735793 0.620860225276 0.518910659431} H8 48 0.0 1
8 {} {0.613827000852 0.58867653437 0.21011711555} O10 49 0.0 1
1 {} {0.512421958708 0.592800455676 0.151117373386} H9 50 0.0 1
8 {} {0.833280406145 0.177776334153 0.541825596475} O11 51 0.0 1
1 {} {0.432459906873 0.174354800324 0.601872787407} H10 52 0.0 1
8 {} {0.583332741518 0.176357913949 0.215879935819} O12 53 0.0 1
1 {} {0.682241141168 0.17296308467 0.155553837802} H11 54 0.0 1
14 {} {0.347781949111 0.307181772782 0.564263407294} Si32 55 0.0 1
14 {} {0.34842617829 0.382992138222 0.939149527074} Si33 56 0.0 1
14 {} {0.597749150679 0.307376240144 0.693250090304} Si34 57 0.0 1
14 {} {0.598764771519 0.385170050541 0.812602430875} Si35 58 0.0 1
14 {} {0.347430218621 0.536479745487 0.949985479382} Si36 59 0.0 1
14 {} {0.597033957779 0.538969340116 0.824478962076} Si37 60 0.0 1
14 {} {0.349205163414 0.463192604126 0.56373054168} Si38 61 0.0 1
14 {} {0.343958029688 0.228050838425 0.94286062825} Si39 62 0.0 1
14 {} {0.599596292068 0.463556511871 0.692580840487} Si40 63 0.0 1
14 {} {0.594055428994 0.228855907626 0.815145801689} Si41 64 0.0 1
8 {} {0.862130328879 0.589071054626 0.0442813143018} O13 65 0.0 1
1 {} {0.762037077603 0.593050862278 0.104700487113} H12 66 0.0 1
8 {} {0.591212314026 0.594176408635 0.74255891162} O14 67 0.0 1
14 {} {0.603700454434 0.658437204614 0.740577928646} Si42 68 0.0 1
8 {} {0.833355286125 0.17647457836 0.0410924511052} O15 69 0.0 1
1 {} {0.43214617004 0.172991840278 0.101281545502} H13 70 0.0 1
8 {} {0.583235077355 0.177888179576 0.715053964601} O16 71 0.0 1
1 {} {0.682580138096 0.174618698337 0.654897880567} H14 72 0.0 1
7 {} {0.471392757494 0.684918728077 0.633321405314} N 73 0.0 1
1 {} {0.458313824642 0.725895634143 0.64032990511} H16 74 0.0 1
9 {} {0.807934314896 0.672128788183 0.721131618824} F4 75 0.0 1
9 {} {0.390948746679 0.680166315919 0.386573305599} F5 76 0.0 1
9 {} {0.5618608956 0.681019468584 0.874832451398} F3 77 0.0 1
9 {} {0.143123529267 0.670517137692 0.53785421576} F1 78 0.0 1
9 {} {0.420472256698 0.793220263928 0.668527128703} F2 79 0.0 1
9 {} {0.578934242632 0.795916080141 0.566138976582} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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