./iterations/neb0_image08_iter22.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 {} {0.849338069407 0.307827842575 0.0625833467835} Si1 1 0.0 1
14 {} {0.849924891751 0.385280256515 0.444451410256} Si2 2 0.0 1
14 {} {0.0992592156169 0.307546586838 0.192520179592} Si3 3 0.0 1
14 {} {0.0993226523684 0.383575609665 0.317510182529} Si4 4 0.0 1
14 {} {0.859668077748 0.542708512111 0.438479060498} Si5 5 0.0 1
14 {} {0.102945498761 0.537707494247 0.305477481293} Si6 6 0.0 1
14 {} {0.847220947626 0.459063284178 0.0664877450752} Si7 7 0.0 1
14 {} {0.84566723802 0.229884799096 0.442229166754} Si8 8 0.0 1
14 {} {0.0993007830628 0.458673986047 0.192236960341} Si9 9 0.0 1
14 {} {0.0954049164021 0.229118952655 0.313680269475} Si10 10 0.0 1
8 {} {0.348456020715 0.594655370437 0.519095457712} O1 11 0.0 1
14 {} {0.347218475609 0.661901922607 0.51787243159} Si11 12 0.0 1
8 {} {0.112869740953 0.589428041254 0.209276801013} O2 13 0.0 1
1 {} {0.013120502138 0.594103694727 0.149707645056} H1 14 0.0 1
8 {} {0.334606543592 0.178040816085 0.540449628027} O3 15 0.0 1
1 {} {0.933532632765 0.175243782704 0.601111927067} H2 16 0.0 1
8 {} {0.0843054829741 0.177376002927 0.21595058117} O4 17 0.0 1
1 {} {0.183322983391 0.173856497666 0.155826655614} H3 18 0.0 1
14 {} {0.849857438066 0.308132827517 0.564999338134} Si12 19 0.0 1
14 {} {0.849348984285 0.384556504607 0.939120811787} Si13 20 0.0 1
14 {} {0.0995448893122 0.309339373922 0.694528095888} Si14 21 0.0 1
14 {} {0.100406399562 0.387804220311 0.812975040885} Si15 22 0.0 1
14 {} {0.85124339994 0.537315544931 0.950411374456} Si16 23 0.0 1
14 {} {0.102575777474 0.542749275005 0.822056915958} Si17 24 0.0 1
14 {} {0.850985999901 0.464376238394 0.5602592117} Si18 25 0.0 1
14 {} {0.845668077407 0.229136583853 0.942588207737} Si19 26 0.0 1
14 {} {0.100684929573 0.465817836326 0.690311042426} Si20 27 0.0 1
14 {} {0.0958279823266 0.23029357336 0.814897637311} Si21 28 0.0 1
8 {} {0.363265191166 0.58932886171 0.0464882416429} O5 29 0.0 1
1 {} {0.263238553049 0.593957985453 0.106604925735} H4 30 0.0 1
8 {} {0.11285402222 0.603119146012 0.779356238043} O6 31 0.0 1
1 {} {0.0926092009649 0.62592632069 0.706928322782} H5 32 0.0 1
8 {} {0.334564653315 0.177633476832 0.0410580278021} O7 33 0.0 1
1 {} {0.933601024542 0.174031963639 0.101063418136} H6 34 0.0 1
8 {} {0.0847243390627 0.179703836267 0.713990552325} O8 35 0.0 1
1 {} {0.184260229689 0.175917908943 0.654217415474} H7 36 0.0 1
14 {} {0.349348831704 0.307845012798 0.0627203779125} Si22 37 0.0 1
14 {} {0.349914715779 0.384766678398 0.443433181327} Si23 38 0.0 1
14 {} {0.599396147363 0.30805484154 0.192477940451} Si24 39 0.0 1
14 {} {0.600477335388 0.384069854363 0.317941179453} Si25 40 0.0 1
14 {} {0.351443480481 0.541165858887 0.434870339962} Si26 41 0.0 1
14 {} {0.607180802338 0.540997487433 0.311368032879} Si27 42 0.0 1
14 {} {0.353571501668 0.458942288019 0.0685507102311} Si28 43 0.0 1
14 {} {0.345326537298 0.229548765003 0.442066877868} Si29 44 0.0 1
14 {} {0.601937595526 0.460872560612 0.198884999496} Si30 45 0.0 1
14 {} {0.595591897446 0.229563037126 0.313923756875} Si31 46 0.0 1
8 {} {0.867763090872 0.591796416309 0.536723670871} O9 47 0.0 1
1 {} {0.950361384209 0.621393369929 0.530743928085} H8 48 0.0 1
8 {} {0.615341343909 0.591237154923 0.210921387955} O10 49 0.0 1
1 {} {0.515037476548 0.595083892582 0.151055522697} H9 50 0.0 1
8 {} {0.83437098456 0.178484638836 0.540876843992} O11 51 0.0 1
1 {} {0.433618507833 0.1747026787 0.600736548687} H10 52 0.0 1
8 {} {0.584768152922 0.177906312644 0.215920584746} O12 53 0.0 1
1 {} {0.683722982907 0.174305557686 0.155755136487} H11 54 0.0 1
14 {} {0.348880089803 0.307800741135 0.56478567951} Si32 55 0.0 1
14 {} {0.351064929079 0.384697295538 0.939767824116} Si33 56 0.0 1
14 {} {0.599275954966 0.308575795624 0.693482321746} Si34 57 0.0 1
14 {} {0.600103836065 0.386674220723 0.812115292405} Si35 58 0.0 1
14 {} {0.353092135006 0.537069956106 0.952604808056} Si36 59 0.0 1
14 {} {0.600696161412 0.540674302281 0.82113381684} Si37 60 0.0 1
14 {} {0.351421236211 0.463471379594 0.561221400551} Si38 61 0.0 1
14 {} {0.345812262809 0.229148141831 0.942735154508} Si39 62 0.0 1
14 {} {0.601380870199 0.46486812241 0.691100804275} Si40 63 0.0 1
14 {} {0.595647316648 0.22988511204 0.814650873063} Si41 64 0.0 1
8 {} {0.861761015339 0.589970028945 0.0435557947586} O13 65 0.0 1
1 {} {0.763459784993 0.594153207062 0.10510137991} H12 66 0.0 1
8 {} {0.59547777016 0.595913282619 0.7430327717} O14 67 0.0 1
14 {} {0.597591937995 0.66126137834 0.745022884465} Si42 68 0.0 1
8 {} {0.83460831666 0.17762463985 0.0409193622483} O15 69 0.0 1
1 {} {0.433588678658 0.174155779588 0.101191986335} H13 70 0.0 1
8 {} {0.584485782012 0.179061655849 0.714394525093} O16 71 0.0 1
1 {} {0.683834175334 0.175574417932 0.65436345609} H14 72 0.0 1
7 {} {0.444120991766 0.687459476294 0.649458719302} N 73 0.0 1
1 {} {0.442132557935 0.750644204567 0.648656945672} H16 74 0.0 1
9 {} {0.794480244317 0.679753883178 0.720299154462} F4 75 0.0 1
9 {} {0.272650708773 0.679650783316 0.384663884679} F5 76 0.0 1
9 {} {0.543650997207 0.680477060489 0.880378001625} F3 77 0.0 1
9 {} {0.135025674741 0.664855553664 0.581468277219} F1 78 0.0 1
9 {} {0.435167279677 0.789322355393 0.661498987758} F2 79 0.0 1
9 {} {0.566713449261 0.67582018915 0.470874484669} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end