./iterations/neb0_image03_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848485858422 0.307212399443 0.0630479223713} Si1 1 0.0 1
14 {} {0.848917562325 0.385280727754 0.444898421504} Si2 2 0.0 1
14 {} {0.0984610839538 0.307096945873 0.193160458986} Si3 3 0.0 1
14 {} {0.0986607915002 0.383367307885 0.318123378398} Si4 4 0.0 1
14 {} {0.85614908273 0.540954203856 0.436845483268} Si5 5 0.0 1
14 {} {0.103282483141 0.537496105473 0.307398956301} Si6 6 0.0 1
14 {} {0.850728356133 0.458982306558 0.064529032573} Si7 7 0.0 1
14 {} {0.845227588779 0.229346551642 0.442136939045} Si8 8 0.0 1
14 {} {0.0994626260803 0.458484342821 0.193076675699} Si9 9 0.0 1
14 {} {0.095117443919 0.228594440884 0.31404204613} Si10 10 0.0 1
8 {} {0.353280640516 0.593004210563 0.523082743797} O1 11 0.0 1
14 {} {0.332406158072 0.657310915134 0.528433830775} Si11 12 0.0 1
8 {} {0.110927668911 0.589770440148 0.211916829358} O2 13 0.0 1
1 {} {0.0112229963563 0.59333688192 0.151347045414} H1 14 0.0 1
8 {} {0.334261273647 0.178010188445 0.541089959056} O3 15 0.0 1
1 {} {0.933251029668 0.174776655995 0.601504817102} H2 16 0.0 1
8 {} {0.0839457464392 0.176895692372 0.216065637754} O4 17 0.0 1
1 {} {0.182825329802 0.173351332073 0.155848902102} H3 18 0.0 1
14 {} {0.84894737255 0.307720781937 0.564645705458} Si12 19 0.0 1
14 {} {0.849479287956 0.383945085283 0.93903852905} Si13 20 0.0 1
14 {} {0.0991069322944 0.308380003173 0.693871527994} Si14 21 0.0 1
14 {} {0.0994083258156 0.386630939121 0.812204085372} Si15 22 0.0 1
14 {} {0.850976466785 0.537847213403 0.94908772916} Si16 23 0.0 1
14 {} {0.102236558889 0.541661713674 0.824724975127} Si17 24 0.0 1
14 {} {0.85008096003 0.463957487049 0.562972453386} Si18 25 0.0 1
14 {} {0.845166109805 0.228504173224 0.942555833274} Si19 26 0.0 1
14 {} {0.0991282126479 0.465313552472 0.693341170177} Si20 27 0.0 1
14 {} {0.0953006310351 0.22946996089 0.81478294182} Si21 28 0.0 1
8 {} {0.36293530497 0.588785496958 0.0474761719679} O5 29 0.0 1
1 {} {0.262311591063 0.593877037824 0.106436587684} H4 30 0.0 1
8 {} {0.125601242356 0.598814181803 0.753730160395} O6 31 0.0 1
1 {} {0.0272379951153 0.622039088155 0.736301595883} H5 32 0.0 1
8 {} {0.334098353563 0.176906598859 0.0410190419285} O7 33 0.0 1
1 {} {0.933014799544 0.173443210248 0.10117026313} H6 34 0.0 1
8 {} {0.0843081410647 0.178573174715 0.714582605341} O8 35 0.0 1
1 {} {0.183572230961 0.17502575521 0.654525105791} H7 36 0.0 1
14 {} {0.348293580604 0.30705422424 0.0630251382908} Si22 37 0.0 1
14 {} {0.348743828014 0.385463531839 0.444634420841} Si23 38 0.0 1
14 {} {0.598286635977 0.30717824917 0.193171387317} Si24 39 0.0 1
14 {} {0.599005751173 0.383644835421 0.317911695555} Si25 40 0.0 1
14 {} {0.353843503761 0.539880222076 0.434151208554} Si26 41 0.0 1
14 {} {0.606620365163 0.538301352665 0.308631490483} Si27 42 0.0 1
14 {} {0.350493015393 0.457998881384 0.0672331453538} Si28 43 0.0 1
14 {} {0.345154911529 0.22931122203 0.442019008489} Si29 44 0.0 1
14 {} {0.601995703185 0.459014496286 0.193248439903} Si30 45 0.0 1
14 {} {0.595148477794 0.228645906794 0.314094960667} Si31 46 0.0 1
8 {} {0.854016290469 0.593458632635 0.527365493302} O9 47 0.0 1
1 {} {0.938337420759 0.622266357364 0.518224665064} H8 48 0.0 1
8 {} {0.614367306685 0.590183733867 0.212041555756} O10 49 0.0 1
1 {} {0.51308026217 0.594023560067 0.152797789132} H9 50 0.0 1
8 {} {0.834076225018 0.178088836673 0.541319357905} O11 51 0.0 1
1 {} {0.433380299643 0.174523512913 0.601246241707} H10 52 0.0 1
8 {} {0.584237743156 0.176987569974 0.215992163206} O12 53 0.0 1
1 {} {0.683109055671 0.173516017757 0.155723683984} H11 54 0.0 1
14 {} {0.348674218493 0.30783103651 0.564150653486} Si32 55 0.0 1
14 {} {0.349168831634 0.383695045982 0.939348093883} Si33 56 0.0 1
14 {} {0.598563903579 0.30791571021 0.693471619842} Si34 57 0.0 1
14 {} {0.599186930545 0.385794932486 0.81243041499} Si35 58 0.0 1
14 {} {0.350891021588 0.536497207745 0.952426200995} Si36 59 0.0 1
14 {} {0.598548324315 0.539270081881 0.824700435581} Si37 60 0.0 1
14 {} {0.348823386207 0.463787830912 0.563356913655} Si38 61 0.0 1
14 {} {0.345161467178 0.22845349392 0.942649844594} Si39 62 0.0 1
14 {} {0.599294480625 0.464062089831 0.692546317599} Si40 63 0.0 1
14 {} {0.595081788644 0.229277461592 0.814730170646} Si41 64 0.0 1
8 {} {0.861770437631 0.590021465138 0.0448689165153} O13 65 0.0 1
1 {} {0.761505592852 0.594246715378 0.104783648616} H12 66 0.0 1
8 {} {0.593814011948 0.594348876323 0.743561329305} O14 67 0.0 1
14 {} {0.596828543488 0.659002942508 0.743145197076} Si42 68 0.0 1
8 {} {0.834112851241 0.17694389792 0.0409324028975} O15 69 0.0 1
1 {} {0.432976222588 0.173442534879 0.101270697022} H13 70 0.0 1
8 {} {0.584225838103 0.178301024774 0.714781345376} O16 71 0.0 1
1 {} {0.683447300257 0.174908553335 0.654626904671} H14 72 0.0 1
7 {} {0.449261010126 0.683810519828 0.644209820759} N 73 0.0 1
1 {} {0.437769087873 0.72574453151 0.650920107532} H16 74 0.0 1
9 {} {0.797793730227 0.674867452498 0.71815434652} F4 75 0.0 1
9 {} {0.365383742385 0.679982289286 0.39300351093} F5 76 0.0 1
9 {} {0.560251119486 0.679324843267 0.880453664773} F3 77 0.0 1
9 {} {0.124876185066 0.667694744696 0.546051541434} F1 78 0.0 1
9 {} {0.454924764117 0.78589612811 0.639132212974} F2 79 0.0 1
9 {} {0.581993165935 0.765604658822 0.512697654318} 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}}}
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@data
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@end
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end