iterations/neb0_image02_iter69.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848365354909 0.307093641364 0.0632674845967} Si1 1 0.0 1
14 {} {0.848369902741 0.385212965501 0.444816968864} Si2 2 0.0 1
14 {} {0.0982578865332 0.306983302517 0.19321522579} Si3 3 0.0 1
14 {} {0.0980915026946 0.383160937326 0.318232614458} Si4 4 0.0 1
14 {} {0.854801526843 0.540774384366 0.435834666091} Si5 5 0.0 1
14 {} {0.102898064161 0.537102713125 0.307847146306} Si6 6 0.0 1
14 {} {0.850756431361 0.458417145706 0.0647840214545} Si7 7 0.0 1
14 {} {0.84489593678 0.22917564433 0.442106885623} Si8 8 0.0 1
14 {} {0.0992672348941 0.458146338194 0.193016144383} Si9 9 0.0 1
14 {} {0.0948092273349 0.228463170594 0.314189536333} Si10 10 0.0 1
8 {} {0.355898949708 0.592398371564 0.519994079163} O1 11 0.0 1
14 {} {0.335536652588 0.656218520312 0.525365239133} Si11 12 0.0 1
8 {} {0.111014463236 0.589633885839 0.212484857358} O2 13 0.0 1
1 {} {0.0113830195087 0.593385085196 0.152062111187} H1 14 0.0 1
8 {} {0.334055897164 0.177851210078 0.541350895238} O3 15 0.0 1
1 {} {0.933191713172 0.174701280517 0.601728367762} H2 16 0.0 1
8 {} {0.08385420745 0.176776698343 0.21605099524} O4 17 0.0 1
1 {} {0.18278239092 0.17330823783 0.155830058821} H3 18 0.0 1
14 {} {0.848718066581 0.307628474893 0.564550608429} Si12 19 0.0 1
14 {} {0.849468378548 0.383584568019 0.938940541986} Si13 20 0.0 1
14 {} {0.0987917683832 0.307991106488 0.693474545061} Si14 21 0.0 1
14 {} {0.0992047398478 0.385976590792 0.812212028171} Si15 22 0.0 1
14 {} {0.851300576248 0.537239438911 0.949434046087} Si16 23 0.0 1
14 {} {0.101063050278 0.541115302292 0.82422729247} Si17 24 0.0 1
14 {} {0.849964434875 0.463918444499 0.562910784237} Si18 25 0.0 1
14 {} {0.844928534533 0.228433139492 0.942595099646} Si19 26 0.0 1
14 {} {0.0987430137472 0.464711648045 0.693331488883} Si20 27 0.0 1
14 {} {0.0950311299889 0.229275496411 0.814899865735} Si21 28 0.0 1
8 {} {0.362095231869 0.588736032096 0.0468984338038} O5 29 0.0 1
1 {} {0.261970356743 0.593576194747 0.106343274473} H4 30 0.0 1
8 {} {0.11876695101 0.597999695245 0.749189914383} O6 31 0.0 1
1 {} {0.0198613673488 0.621769289541 0.739112455433} H5 32 0.0 1
8 {} {0.333959317187 0.176736419612 0.0410567544936} O7 33 0.0 1
1 {} {0.932896327934 0.173389383778 0.101240806997} H6 34 0.0 1
8 {} {0.0841272922291 0.17830861008 0.714760420141} O8 35 0.0 1
1 {} {0.183444477305 0.174866729508 0.654684997338} H7 36 0.0 1
14 {} {0.348195160973 0.306929084241 0.0632807859398} Si22 37 0.0 1
14 {} {0.348649537842 0.384889378194 0.444111859411} Si23 38 0.0 1
14 {} {0.598275104457 0.307048519004 0.193144009999} Si24 39 0.0 1
14 {} {0.598949830133 0.383386372109 0.317769533226} Si25 40 0.0 1
14 {} {0.354274580406 0.538811206642 0.432957062464} Si26 41 0.0 1
14 {} {0.606131529397 0.537537187386 0.308066268154} Si27 42 0.0 1
14 {} {0.349816398326 0.457843290191 0.0669539524414} Si28 43 0.0 1
14 {} {0.344897739697 0.229093090791 0.442009246451} Si29 44 0.0 1
14 {} {0.601616485075 0.458496184507 0.192507048113} Si30 45 0.0 1
14 {} {0.59487247721 0.228497170572 0.314155341608} Si31 46 0.0 1
8 {} {0.848127135262 0.594556277465 0.522683397217} O9 47 0.0 1
1 {} {0.940013907503 0.621465943697 0.517878390131} H8 48 0.0 1
8 {} {0.6139921603 0.589640494173 0.21178914629} O10 49 0.0 1
1 {} {0.512852503336 0.593497172983 0.152568988637} H9 50 0.0 1
8 {} {0.833951174646 0.177964405116 0.541544835972} O11 51 0.0 1
1 {} {0.433275124918 0.17453112755 0.601512205802} H10 52 0.0 1
8 {} {0.584020878136 0.176795594838 0.216037753614} O12 53 0.0 1
1 {} {0.682916760871 0.173385527817 0.155769750396} H11 54 0.0 1
14 {} {0.348556548405 0.307486322687 0.564313102135} Si32 55 0.0 1
14 {} {0.34882387765 0.383449693098 0.939314026023} Si33 56 0.0 1
14 {} {0.598529700647 0.307622201588 0.693277612627} Si34 57 0.0 1
14 {} {0.599154327612 0.385325742967 0.812697963679} Si35 58 0.0 1
14 {} {0.349708390848 0.536369865076 0.951623954448} Si36 59 0.0 1
14 {} {0.598676783904 0.538455796463 0.825464415038} Si37 60 0.0 1
14 {} {0.348803696003 0.463168730373 0.563604849831} Si38 61 0.0 1
14 {} {0.344873127762 0.228341762313 0.942722045438} Si39 62 0.0 1
14 {} {0.599672666329 0.463487914222 0.69250193645} Si40 63 0.0 1
14 {} {0.594815958701 0.22910680415 0.814933002213} Si41 64 0.0 1
8 {} {0.861654023813 0.589841457084 0.0443759876313} O13 65 0.0 1
1 {} {0.761597429711 0.593825445955 0.104568692787} H12 66 0.0 1
8 {} {0.592714165532 0.59358898301 0.744421077065} O14 67 0.0 1
14 {} {0.599337408691 0.657632910968 0.743866039767} Si42 68 0.0 1
8 {} {0.834008318474 0.176825702028 0.0409594365461} O15 69 0.0 1
1 {} {0.432886695918 0.173348421289 0.101317863036} H13 70 0.0 1
8 {} {0.584008338068 0.178121866653 0.714879131932} O16 71 0.0 1
1 {} {0.683322505162 0.174822209041 0.654754058526} H14 72 0.0 1
7 {} {0.458174792292 0.682624184867 0.638994179109} N 73 0.0 1
1 {} {0.450308518436 0.723677480466 0.64288127533} H16 74 0.0 1
9 {} {0.799958855219 0.673624407523 0.719348632084} F4 75 0.0 1
9 {} {0.378806942461 0.680343919129 0.393044206875} F5 76 0.0 1
9 {} {0.560111829267 0.679563948357 0.879188997909} F3 77 0.0 1
9 {} {0.128635040986 0.667959769204 0.541451320565} F1 78 0.0 1
9 {} {0.444982791113 0.792287028976 0.650117153839} F2 79 0.0 1
9 {} {0.576525991592 0.78510361484 0.532850165315} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end