iterations/neb0_image04_iter56.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848387083082 0.307079470552 0.0630133472302} Si1 1 0.0 1
14 {} {0.848746117307 0.385212817969 0.444859418172} Si2 2 0.0 1
14 {} {0.0983675089347 0.307011827248 0.193103097883} Si3 3 0.0 1
14 {} {0.0985970642795 0.383238380964 0.317964355344} Si4 4 0.0 1
14 {} {0.856055479869 0.541106737805 0.436737155156} Si5 5 0.0 1
14 {} {0.103093131219 0.53741216817 0.307100763945} Si6 6 0.0 1
14 {} {0.850017217979 0.458874749077 0.0643044888154} Si7 7 0.0 1
14 {} {0.845116964875 0.229286523643 0.442214057494} Si8 8 0.0 1
14 {} {0.0994258488473 0.458487588409 0.19297906267} Si9 9 0.0 1
14 {} {0.0949621837849 0.228536382643 0.313917273668} Si10 10 0.0 1
8 {} {0.352462741506 0.59319000763 0.520626266205} O1 11 0.0 1
14 {} {0.337624908562 0.65796062092 0.522130126665} Si11 12 0.0 1
8 {} {0.111235002913 0.589672378466 0.211723151176} O2 13 0.0 1
1 {} {0.0114846998588 0.593428659474 0.151428827645} H1 14 0.0 1
8 {} {0.334059299474 0.177942653178 0.541186505677} O3 15 0.0 1
1 {} {0.93315215077 0.174675918857 0.60154130126} H2 16 0.0 1
8 {} {0.08372634373 0.176884470567 0.215955440617} O4 17 0.0 1
1 {} {0.182733560322 0.173254741223 0.155867372938} H3 18 0.0 1
14 {} {0.848807059076 0.307661410891 0.564507572824} Si12 19 0.0 1
14 {} {0.849204363099 0.383716755881 0.938995628828} Si13 20 0.0 1
14 {} {0.0989401875495 0.308225241809 0.693837506944} Si14 21 0.0 1
14 {} {0.0994498865434 0.386467681402 0.812132914842} Si15 22 0.0 1
14 {} {0.850637264698 0.537810190548 0.948748417972} Si16 23 0.0 1
14 {} {0.101521209422 0.541534164487 0.824119887128} Si17 24 0.0 1
14 {} {0.850068312391 0.464037993179 0.562873105996} Si18 25 0.0 1
14 {} {0.845048331464 0.228449320557 0.942697540078} Si19 26 0.0 1
14 {} {0.0992022585799 0.465309775654 0.693350704946} Si20 27 0.0 1
14 {} {0.0951636500092 0.229362751337 0.814779180179} Si21 28 0.0 1
8 {} {0.362617772494 0.588747496015 0.0472677564499} O5 29 0.0 1
1 {} {0.262284349955 0.593885908802 0.106364448586} H4 30 0.0 1
8 {} {0.126026344959 0.598731678868 0.752098366789} O6 31 0.0 1
1 {} {0.0281810675105 0.622484508066 0.736059598468} H5 32 0.0 1
8 {} {0.333867459103 0.176906377664 0.0411013835753} O7 33 0.0 1
1 {} {0.932930694372 0.173350194359 0.101162768149} H6 34 0.0 1
8 {} {0.0840773485063 0.178531596852 0.71452995455} O8 35 0.0 1
1 {} {0.183455170137 0.174899584784 0.65459025681} H7 36 0.0 1
14 {} {0.348280941636 0.307016276944 0.0629890234791} Si22 37 0.0 1
14 {} {0.348666641414 0.385476471828 0.44482217997} Si23 38 0.0 1
14 {} {0.598259650513 0.307035128623 0.193059085938} Si24 39 0.0 1
14 {} {0.598820732943 0.383315608132 0.317891234204} Si25 40 0.0 1
14 {} {0.353876945798 0.539939499136 0.433968220655} Si26 41 0.0 1
14 {} {0.606530878161 0.538194922524 0.308244090205} Si27 42 0.0 1
14 {} {0.350288103147 0.458127879131 0.0664548109015} Si28 43 0.0 1
14 {} {0.345070330411 0.229179304824 0.442065873295} Si29 44 0.0 1
14 {} {0.60128147342 0.45885723124 0.193618487445} Si30 45 0.0 1
14 {} {0.595106480397 0.228591546677 0.313966447454} Si31 46 0.0 1
8 {} {0.854394108597 0.593636384067 0.526805387385} O9 47 0.0 1
1 {} {0.939250938358 0.622525532202 0.518662856843} H8 48 0.0 1
8 {} {0.614334833176 0.589870343011 0.211401977255} O10 49 0.0 1
1 {} {0.513017156696 0.59402399935 0.152406476599} H9 50 0.0 1
8 {} {0.833884014459 0.178099066995 0.541450335349} O11 51 0.0 1
1 {} {0.433241299704 0.174406225109 0.60128716517} H10 52 0.0 1
8 {} {0.584025528972 0.176981757722 0.215906639428} O12 53 0.0 1
1 {} {0.682981491592 0.173398689822 0.155755321346} H11 54 0.0 1
14 {} {0.3486046857 0.307748108108 0.564054729793} Si32 55 0.0 1
14 {} {0.349194920924 0.383586520202 0.939336709648} Si33 56 0.0 1
14 {} {0.598494157754 0.307933521831 0.693561735583} Si34 57 0.0 1
14 {} {0.598967748162 0.385905398656 0.812165000721} Si35 58 0.0 1
14 {} {0.349552579991 0.536656287449 0.951926027353} Si36 59 0.0 1
14 {} {0.597460256947 0.539914451608 0.823808733011} Si37 60 0.0 1
14 {} {0.348862538217 0.463923812108 0.563191643775} Si38 61 0.0 1
14 {} {0.345051664463 0.22841809134 0.942783975596} Si39 62 0.0 1
14 {} {0.599282504984 0.464311030511 0.69241229309} Si40 63 0.0 1
14 {} {0.59502228045 0.229238537555 0.814713388637} Si41 64 0.0 1
8 {} {0.861576894351 0.589760913306 0.0448819758389} O13 65 0.0 1
1 {} {0.76167923735 0.594233452525 0.104997180251} H12 66 0.0 1
8 {} {0.595086265212 0.595076484018 0.743391194476} O14 67 0.0 1
14 {} {0.603161645833 0.659927895076 0.73920973201} Si42 68 0.0 1
8 {} {0.833933469723 0.176939342339 0.0410305455628} O15 69 0.0 1
1 {} {0.432866882843 0.173334028144 0.101215507348} H13 70 0.0 1
8 {} {0.583994201266 0.17832501603 0.71472132706} O16 71 0.0 1
1 {} {0.683316027042 0.17480789592 0.654686091466} H14 72 0.0 1
7 {} {0.468748153782 0.68547860747 0.629651027127} N 73 0.0 1
1 {} {0.434645314264 0.74738426139 0.655758125343} H16 74 0.0 1
9 {} {0.804835157361 0.674590408438 0.720259721928} F4 75 0.0 1
9 {} {0.361598954881 0.679215718012 0.385458947227} F5 76 0.0 1
9 {} {0.557742851015 0.680015853531 0.875311391015} F3 77 0.0 1
9 {} {0.132825125388 0.668466316663 0.547545591475} F1 78 0.0 1
9 {} {0.416076499507 0.782903511285 0.676262760832} F2 79 0.0 1
9 {} {0.591421047581 0.744294251216 0.515291407789} 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
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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