./iterations/neb0_image05_iter7.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 {} {0.848688014131 0.307373532013 0.0628794053412} Si1 1 0.0 1
14 {} {0.849199247352 0.385218116668 0.444446292663} Si2 2 0.0 1
14 {} {0.0985630249836 0.307217319265 0.192737345058} Si3 3 0.0 1
14 {} {0.0988973878709 0.383283028807 0.317825502103} Si4 4 0.0 1
14 {} {0.857233410598 0.541648364653 0.436691520731} Si5 5 0.0 1
14 {} {0.103096222191 0.537377717913 0.306638770589} Si6 6 0.0 1
14 {} {0.847882215251 0.458608861711 0.0659970544724} Si7 7 0.0 1
14 {} {0.845042784609 0.229487012711 0.442097652544} Si8 8 0.0 1
14 {} {0.0991637823022 0.458400413656 0.192435403508} Si9 9 0.0 1
14 {} {0.0949330168808 0.2287671049 0.313961203852} Si10 10 0.0 1
8 {} {0.34141218632 0.591748819792 0.525156773132} O1 11 0.0 1
14 {} {0.342072786814 0.65596717257 0.522976104413} Si11 12 0.0 1
8 {} {0.112474613586 0.589634813188 0.210561084766} O2 13 0.0 1
1 {} {0.0124226649548 0.593773411755 0.15052081766} H1 14 0.0 1
8 {} {0.334053455745 0.177882480446 0.540904572362} O3 15 0.0 1
1 {} {0.933141902382 0.174953039081 0.601476642861} H2 16 0.0 1
8 {} {0.0838559673081 0.177092591029 0.216008716377} O4 17 0.0 1
1 {} {0.182834668701 0.173550130235 0.155846263371} H3 18 0.0 1
14 {} {0.848981557434 0.30785724375 0.564686841964} Si12 19 0.0 1
14 {} {0.84927257429 0.383952134011 0.938947210479} Si13 20 0.0 1
14 {} {0.0987810178492 0.308588996487 0.694009864879} Si14 21 0.0 1
14 {} {0.0998572160943 0.386918924357 0.812635745985} Si15 22 0.0 1
14 {} {0.851430776652 0.537094047875 0.949659647308} Si16 23 0.0 1
14 {} {0.100580014707 0.540441450305 0.823252908144} Si17 24 0.0 1
14 {} {0.850689791852 0.464164429145 0.561506682616} Si18 25 0.0 1
14 {} {0.845045599754 0.228728060304 0.942626948962} Si19 26 0.0 1
14 {} {0.10007207794 0.465323836112 0.691552607893} Si20 27 0.0 1
14 {} {0.0951397187927 0.229732889758 0.815002565804} Si21 28 0.0 1
8 {} {0.362193967107 0.589200758769 0.0464940174771} O5 29 0.0 1
1 {} {0.262281951224 0.593687891058 0.106610937978} H4 30 0.0 1
8 {} {0.117657460344 0.597306589294 0.766495953035} O6 31 0.0 1
1 {} {0.0560997490348 0.628355472862 0.716667614345} H5 32 0.0 1
8 {} {0.334002889966 0.177201681446 0.0410707677905} O7 33 0.0 1
1 {} {0.933031782761 0.173693155739 0.101237250554} H6 34 0.0 1
8 {} {0.0842101605871 0.179015439948 0.714408117508} O8 35 0.0 1
1 {} {0.183616171432 0.175382594175 0.654463484823} H7 36 0.0 1
14 {} {0.348623178886 0.307371438972 0.062983408317} Si22 37 0.0 1
14 {} {0.349451202024 0.38471211174 0.443839072238} Si23 38 0.0 1
14 {} {0.598726419204 0.307462502028 0.19264599961} Si24 39 0.0 1
14 {} {0.599641472564 0.3835952077 0.317768678258} Si25 40 0.0 1
14 {} {0.352235920689 0.538863206604 0.43356394458} Si26 41 0.0 1
14 {} {0.605887952621 0.540048537181 0.310915401085} Si27 42 0.0 1
14 {} {0.351671552783 0.458421380011 0.0674164903067} Si28 43 0.0 1
14 {} {0.344919922615 0.229224334972 0.441996391478} Si29 44 0.0 1
14 {} {0.600857823902 0.459986657918 0.196755836602} Si30 45 0.0 1
14 {} {0.595013471997 0.228978444176 0.313967466732} Si31 46 0.0 1
8 {} {0.858110084599 0.593602420533 0.529399003298} O9 47 0.0 1
1 {} {0.947261079704 0.621311909215 0.52782682284} H8 48 0.0 1
8 {} {0.616022331807 0.590078098264 0.208958460667} O10 49 0.0 1
1 {} {0.513885132007 0.594329271332 0.150608096671} H9 50 0.0 1
8 {} {0.833924712998 0.178246054869 0.541275516227} O11 51 0.0 1
1 {} {0.43310556573 0.174552909851 0.601192466712} H10 52 0.0 1
8 {} {0.58419203353 0.177333111912 0.215891476082} O12 53 0.0 1
1 {} {0.683129594857 0.17378080639 0.155676542358} H11 54 0.0 1
14 {} {0.348426941203 0.307536914246 0.564604594988} Si32 55 0.0 1
14 {} {0.350069594068 0.384014316146 0.939352407027} Si33 56 0.0 1
14 {} {0.598655764548 0.308111238577 0.693350772288} Si34 57 0.0 1
14 {} {0.599624533539 0.386083857202 0.812230798766} Si35 58 0.0 1
14 {} {0.350874531932 0.53680590288 0.951514027052} Si36 59 0.0 1
14 {} {0.599019306837 0.54011304893 0.821994391919} Si37 60 0.0 1
14 {} {0.350357814957 0.463129348247 0.562104307278} Si38 61 0.0 1
14 {} {0.345073822073 0.228733084184 0.942746362204} Si39 62 0.0 1
14 {} {0.600595030413 0.464358652025 0.691402025178} Si40 63 0.0 1
14 {} {0.59500570712 0.229485645135 0.8149048562} Si41 64 0.0 1
8 {} {0.862009068941 0.589754677977 0.0440958717498} O13 65 0.0 1
1 {} {0.762774612303 0.593701299852 0.105149683322} H12 66 0.0 1
8 {} {0.593022807853 0.596011676025 0.742283291404} O14 67 0.0 1
14 {} {0.601504550828 0.660160135214 0.742593949188} Si42 68 0.0 1
8 {} {0.834123868337 0.177206741084 0.0409779417897} O15 69 0.0 1
1 {} {0.433028674559 0.173696933658 0.101216934903} H13 70 0.0 1
8 {} {0.584000370952 0.178648476568 0.714654503783} O16 71 0.0 1
1 {} {0.683317866992 0.175214507694 0.654559246065} H14 72 0.0 1
7 {} {0.463125024059 0.686550831382 0.633646919095} N 73 0.0 1
1 {} {0.447435704841 0.742330799336 0.64532889124} H16 74 0.0 1
9 {} {0.798561699019 0.676556886813 0.721296791613} F4 75 0.0 1
9 {} {0.334645021754 0.681391228057 0.387672361687} F5 76 0.0 1
9 {} {0.550376622584 0.680620918989 0.876066803494} F3 77 0.0 1
9 {} {0.143122450047 0.666584468237 0.562775924928} F1 78 0.0 1
9 {} {0.430649815477 0.789359643233 0.664378492173} F2 79 0.0 1
9 {} {0.562070195544 0.727745149562 0.510177812027} 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