./iterations/neb0_image05_iter70.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 {} {0.848835295424 0.307676692862 0.0635966126883} Si1 1 0.0 1
14 {} {0.849231151763 0.385146763379 0.444231590386} Si2 2 0.0 1
14 {} {0.098800784827 0.307414120917 0.192696401216} Si3 3 0.0 1
14 {} {0.0982588011923 0.383671183514 0.318135939574} Si4 4 0.0 1
14 {} {0.854709431663 0.539807402798 0.436534260785} Si5 5 0.0 1
14 {} {0.101116365425 0.53656836205 0.307347919472} Si6 6 0.0 1
14 {} {0.850089977271 0.459439868315 0.0627078018527} Si7 7 0.0 1
14 {} {0.845222072555 0.229666994624 0.441998026507} Si8 8 0.0 1
14 {} {0.0977587546005 0.458424364906 0.190493988365} Si9 9 0.0 1
14 {} {0.0950674997665 0.228987559069 0.314238994428} Si10 10 0.0 1
8 {} {0.345040064743 0.592939638899 0.513446947988} O1 11 0.0 1
14 {} {0.331490264905 0.656108720856 0.516219203757} Si11 12 0.0 1
8 {} {0.110154706479 0.589876331454 0.213289885867} O2 13 0.0 1
1 {} {0.011753781177 0.59344165266 0.152131186606} H1 14 0.0 1
8 {} {0.334504194729 0.1782522485 0.540934604535} O3 15 0.0 1
1 {} {0.933412078562 0.175161472553 0.601510628871} H2 16 0.0 1
8 {} {0.0842785104748 0.177193312166 0.21616207344} O4 17 0.0 1
1 {} {0.18299231149 0.173777594432 0.15583407015} H3 18 0.0 1
14 {} {0.849358970163 0.307897008521 0.565251031034} Si12 19 0.0 1
14 {} {0.849659730952 0.384084280718 0.937979162136} Si13 20 0.0 1
14 {} {0.0993937676463 0.308750070156 0.693334704029} Si14 21 0.0 1
14 {} {0.0994510251917 0.386659626618 0.81289483239} Si15 22 0.0 1
14 {} {0.85267185712 0.538494876584 0.947404408296} Si16 23 0.0 1
14 {} {0.106377443245 0.541062563786 0.826683388973} Si17 24 0.0 1
14 {} {0.850166255903 0.463458642387 0.564283253824} Si18 25 0.0 1
14 {} {0.845225423062 0.228997562814 0.942399806937} Si19 26 0.0 1
14 {} {0.0988138487895 0.465190539374 0.693365786228} Si20 27 0.0 1
14 {} {0.0954585901835 0.230003814866 0.814979171675} Si21 28 0.0 1
8 {} {0.364312626997 0.589222683939 0.0476582170101} O5 29 0.0 1
1 {} {0.26331383914 0.593725185129 0.106160039346} H4 30 0.0 1
8 {} {0.131324862832 0.598966598352 0.756505436424} O6 31 0.0 1
1 {} {0.0303518289242 0.619849973671 0.732747432857} H5 32 0.0 1
8 {} {0.33441542859 0.177201569016 0.0409294829355} O7 33 0.0 1
1 {} {0.933077569724 0.173868164694 0.101093678207} H6 34 0.0 1
8 {} {0.0846724663759 0.178993156021 0.71473389068} O8 35 0.0 1
1 {} {0.183753177914 0.175542463645 0.654568203505} H7 36 0.0 1
14 {} {0.348882870631 0.30743680379 0.0636232666408} Si22 37 0.0 1
14 {} {0.349090249589 0.384990875784 0.442867441482} Si23 38 0.0 1
14 {} {0.598877823092 0.307747129859 0.192988739834} Si24 39 0.0 1
14 {} {0.60014319424 0.384030655345 0.318467111713} Si25 40 0.0 1
14 {} {0.352364461539 0.53683961482 0.430506979367} Si26 41 0.0 1
14 {} {0.606615712093 0.537467691648 0.308974694337} Si27 42 0.0 1
14 {} {0.351493604442 0.457871369421 0.0684959199597} Si28 43 0.0 1
14 {} {0.345045329264 0.229653772264 0.441825049261} Si29 44 0.0 1
14 {} {0.603482442449 0.458872584885 0.191494867732} Si30 45 0.0 1
14 {} {0.59513480811 0.229167625706 0.314294581557} Si31 46 0.0 1
8 {} {0.851124400321 0.593178403331 0.527933454705} O9 47 0.0 1
1 {} {0.935374607524 0.621198148411 0.514409405028} H8 48 0.0 1
8 {} {0.612740340957 0.590365929852 0.214185807876} O10 49 0.0 1
1 {} {0.513052236506 0.593452606294 0.153385206719} H9 50 0.0 1
8 {} {0.834458698483 0.17826349756 0.541154142614} O11 51 0.0 1
1 {} {0.433519651531 0.174979288865 0.601145405863} H10 52 0.0 1
8 {} {0.58451852457 0.177381140248 0.216167354997} O12 53 0.0 1
1 {} {0.683201385283 0.174028530924 0.15580244468} H11 54 0.0 1
14 {} {0.348733496955 0.307875545263 0.564584484309} Si32 55 0.0 1
14 {} {0.349116202854 0.383887190691 0.938595472344} Si33 56 0.0 1
14 {} {0.598710488561 0.308332305952 0.692700365144} Si34 57 0.0 1
14 {} {0.599317801977 0.386026285706 0.813281377546} Si35 58 0.0 1
14 {} {0.354380173243 0.536298603965 0.952930413547} Si36 59 0.0 1
14 {} {0.600505718941 0.538989165528 0.824469022607} Si37 60 0.0 1
14 {} {0.348425241736 0.462653558268 0.56526598123} Si38 61 0.0 1
14 {} {0.345223735107 0.228886221999 0.942594079812} Si39 62 0.0 1
14 {} {0.599723321839 0.464039482368 0.691723794809} Si40 63 0.0 1
14 {} {0.595068408712 0.229711197775 0.814955927785} Si41 64 0.0 1
8 {} {0.859894138083 0.590824113833 0.0438402161026} O13 65 0.0 1
1 {} {0.761263512488 0.593930030618 0.105110579434} H12 66 0.0 1
8 {} {0.590939317624 0.595650481988 0.742403512093} O14 67 0.0 1
14 {} {0.606176122325 0.65872609422 0.736565740226} Si42 68 0.0 1
8 {} {0.834398794122 0.177290066972 0.0407264414339} O15 69 0.0 1
1 {} {0.433125700629 0.173902497281 0.101305118126} H13 70 0.0 1
8 {} {0.584545325572 0.178642936508 0.714871907668} O16 71 0.0 1
1 {} {0.683616655622 0.175342743099 0.65463847546} H14 72 0.0 1
7 {} {0.488668897522 0.68570966926 0.611912202584} N 73 0.0 1
1 {} {0.412491505857 0.757124997249 0.669933214115} H16 74 0.0 1
9 {} {0.804143917854 0.67584064211 0.718407174864} F4 75 0.0 1
9 {} {0.351832566552 0.680403222975 0.382181804486} F5 76 0.0 1
9 {} {0.535942018052 0.685931802455 0.859282256583} F3 77 0.0 1
9 {} {0.139166302659 0.671359175796 0.562030731593} F1 78 0.0 1
9 {} {0.407989657959 0.794294716843 0.68673532119} F2 79 0.0 1
9 {} {0.619008371128 0.71031282382 0.531001723522} 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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@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end