iterations/neb0_image08_iter21.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849341322645 0.307836232287 0.0625738227066} Si1 1 0.0 1
14 {} {0.849935519123 0.385287496224 0.444437490519} Si2 2 0.0 1
14 {} {0.0992627587516 0.307554265241 0.192503233666} Si3 3 0.0 1
14 {} {0.0993491762254 0.383576774838 0.317520832046} Si4 4 0.0 1
14 {} {0.859720606184 0.542718617531 0.438466665201} Si5 5 0.0 1
14 {} {0.102923628421 0.537697345179 0.305457065721} Si6 6 0.0 1
14 {} {0.847194919298 0.459074182809 0.0665027018633} Si7 7 0.0 1
14 {} {0.845675318128 0.229895430577 0.442225611911} Si8 8 0.0 1
14 {} {0.0992963553408 0.458669239763 0.192203603057} Si9 9 0.0 1
14 {} {0.0954127232253 0.2291275206 0.313683694254} Si10 10 0.0 1
8 {} {0.346255871879 0.594199555136 0.520135012183} O1 11 0.0 1
14 {} {0.346636270261 0.661449251623 0.518201419078} Si11 12 0.0 1
8 {} {0.112893201661 0.589449498903 0.209238673388} O2 13 0.0 1
1 {} {0.0131157719303 0.594121239839 0.149649497725} H1 14 0.0 1
8 {} {0.334609215374 0.17804108279 0.540441346339} O3 15 0.0 1
1 {} {0.933537526144 0.175248378938 0.601106141321} H2 16 0.0 1
8 {} {0.0843130336761 0.177384466298 0.215952139925} O4 17 0.0 1
1 {} {0.183328330509 0.173863196344 0.155825685894} H3 18 0.0 1
14 {} {0.849871341917 0.308145400782 0.565008271796} Si12 19 0.0 1
14 {} {0.849344930637 0.384565920229 0.939102796732} Si13 20 0.0 1
14 {} {0.0995524513914 0.309356754486 0.694537397619} Si14 21 0.0 1
14 {} {0.100430827618 0.387836472816 0.812981414531} Si15 22 0.0 1
14 {} {0.851345517969 0.537340479893 0.950395466201} Si16 23 0.0 1
14 {} {0.102671680187 0.542659971895 0.822039266445} Si17 24 0.0 1
14 {} {0.851022998049 0.464380889731 0.560274856319} Si18 25 0.0 1
14 {} {0.845673773611 0.229144942911 0.942578775307} Si19 26 0.0 1
14 {} {0.100722225814 0.465857617814 0.690311640298} Si20 27 0.0 1
14 {} {0.0958358633897 0.230305017554 0.814906561493} Si21 28 0.0 1
8 {} {0.363261782013 0.589355292591 0.0465060108055} O5 29 0.0 1
1 {} {0.263219121923 0.593971340009 0.106650271246} H4 30 0.0 1
8 {} {0.112594266595 0.602994309096 0.779392239762} O6 31 0.0 1
1 {} {0.092919006785 0.626154060801 0.706864605231} H5 32 0.0 1
8 {} {0.334575926527 0.177645561078 0.0410561701513} O7 33 0.0 1
1 {} {0.933607454193 0.174040808871 0.101063107171} H6 34 0.0 1
8 {} {0.0847384256116 0.179718889762 0.713988803856} O8 35 0.0 1
1 {} {0.184270444294 0.175929859562 0.654209942711} H7 36 0.0 1
14 {} {0.349357657825 0.307855430468 0.0627127644359} Si22 37 0.0 1
14 {} {0.349938575394 0.384750897507 0.443434307328} Si23 38 0.0 1
14 {} {0.599403689466 0.308064937097 0.192463732915} Si24 39 0.0 1
14 {} {0.600479508856 0.384087681788 0.317923260094} Si25 40 0.0 1
14 {} {0.351215195785 0.540942831815 0.434767135972} Si26 41 0.0 1
14 {} {0.607127547754 0.541134846757 0.311601736788} Si27 42 0.0 1
14 {} {0.353610724558 0.458937072358 0.0685820751194} Si28 43 0.0 1
14 {} {0.345327954997 0.229554578619 0.442066762517} Si29 44 0.0 1
14 {} {0.601922582435 0.460947988714 0.199010297405} Si30 45 0.0 1
14 {} {0.595594348157 0.229574635623 0.313927802153} Si31 46 0.0 1
8 {} {0.867996197913 0.591799402151 0.53687418431} O9 47 0.0 1
1 {} {0.950601507235 0.621395558654 0.531139004635} H8 48 0.0 1
8 {} {0.615551146948 0.591225298166 0.210663557097} O10 49 0.0 1
1 {} {0.51503815232 0.595123543141 0.150966566871} H9 50 0.0 1
8 {} {0.834373091272 0.178492800038 0.540873024301} O11 51 0.0 1
1 {} {0.433619181131 0.174704321492 0.600732137039} H10 52 0.0 1
8 {} {0.58477353667 0.177918758085 0.215919422846} O12 53 0.0 1
1 {} {0.683732921728 0.174316088873 0.155756887616} H11 54 0.0 1
14 {} {0.348880360305 0.307799878284 0.564796113686} Si32 55 0.0 1
14 {} {0.351098009887 0.384705155856 0.939743742039} Si33 56 0.0 1
14 {} {0.599282523771 0.308584216549 0.693471783334} Si34 57 0.0 1
14 {} {0.600116164073 0.386685628006 0.8121025707} Si35 58 0.0 1
14 {} {0.353155454023 0.537075431512 0.952634135781} Si36 59 0.0 1
14 {} {0.600706588353 0.540736362681 0.820985702235} Si37 60 0.0 1
14 {} {0.351421134805 0.463412114206 0.561201029954} Si38 61 0.0 1
14 {} {0.345821011284 0.229158892697 0.942727682342} Si39 62 0.0 1
14 {} {0.601375929517 0.464877588158 0.691045213779} Si40 63 0.0 1
14 {} {0.595653439678 0.229894658134 0.814657119496} Si41 64 0.0 1
8 {} {0.86179884562 0.589994056968 0.0435630113929} O13 65 0.0 1
1 {} {0.763442437719 0.5941526275 0.105145318474} H12 66 0.0 1
8 {} {0.595352422586 0.595998650096 0.742949482431} O14 67 0.0 1
14 {} {0.597635766443 0.661277562594 0.744839960567} Si42 68 0.0 1
8 {} {0.834616510039 0.177635083665 0.0409164238785} O15 69 0.0 1
1 {} {0.433600718171 0.174164487298 0.101190611493} H13 70 0.0 1
8 {} {0.584493067708 0.179073942319 0.714391991611} O16 71 0.0 1
1 {} {0.683840800359 0.175584776023 0.654357728578} H14 72 0.0 1
7 {} {0.445100901754 0.68750670087 0.648583681846} N 73 0.0 1
1 {} {0.442258462445 0.750655421538 0.648372539086} H16 74 0.0 1
9 {} {0.794379548188 0.679776227484 0.720410479963} F4 75 0.0 1
9 {} {0.273584104715 0.67990046956 0.385147821929} F5 76 0.0 1
9 {} {0.543402643591 0.680489104852 0.880066261911} F3 77 0.0 1
9 {} {0.1355006702 0.664746375035 0.581519328707} F1 78 0.0 1
9 {} {0.435204026674 0.789258455862 0.661577043628} F2 79 0.0 1
9 {} {0.566198039883 0.675866396567 0.47044768451} F6 80 0.0 1
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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}}}
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@data
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Key int 0
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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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@data
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