./iterations/neb0_image07_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849214564624 0.307578537698 0.0630896217224} Si1 1 0.0 1
14 {} {0.849662555952 0.3852440332 0.444851628089} Si2 2 0.0 1
14 {} {0.0992737336428 0.307416982305 0.193115350043} Si3 3 0.0 1
14 {} {0.09952755535 0.383590129122 0.318322659749} Si4 4 0.0 1
14 {} {0.857808396403 0.540866046381 0.438169110994} Si5 5 0.0 1
14 {} {0.104779705954 0.538151166037 0.307479473609} Si6 6 0.0 1
14 {} {0.851862110456 0.458998810807 0.0648163652726} Si7 7 0.0 1
14 {} {0.845397863003 0.229656807854 0.442221577348} Si8 8 0.0 1
14 {} {0.100507620763 0.458871601336 0.194028201586} Si9 9 0.0 1
14 {} {0.095291950524 0.228933749152 0.313979776446} Si10 10 0.0 1
8 {} {0.367434559366 0.596329691338 0.51392351193} O1 11 0.0 1
14 {} {0.34498436024 0.661714796092 0.517178437834} Si11 12 0.0 1
8 {} {0.110608262224 0.589815822188 0.210743522058} O2 13 0.0 1
1 {} {0.0109643282131 0.593178250218 0.150179554703} H1 14 0.0 1
8 {} {0.334570805769 0.178431310553 0.540844238858} O3 15 0.0 1
1 {} {0.933461346422 0.175102026618 0.601322570028} H2 16 0.0 1
8 {} {0.0842952030274 0.177205962255 0.216095827196} O4 17 0.0 1
1 {} {0.183152284022 0.173718154745 0.15581402027} H3 18 0.0 1
14 {} {0.84947173653 0.307916711051 0.564909425722} Si12 19 0.0 1
14 {} {0.85040066948 0.384140543813 0.938869169526} Si13 20 0.0 1
14 {} {0.0996467219776 0.309042301083 0.694083637989} Si14 21 0.0 1
14 {} {0.100176632687 0.387541700005 0.811781118392} Si15 22 0.0 1
14 {} {0.850575184466 0.537883545063 0.948877984822} Si16 23 0.0 1
14 {} {0.104599871782 0.542570303668 0.826819826572} Si17 24 0.0 1
14 {} {0.850964358704 0.463883812085 0.562886116366} Si18 25 0.0 1
14 {} {0.845442276341 0.228913050215 0.942653440222} Si19 26 0.0 1
14 {} {0.100023057115 0.466714598489 0.693599390475} Si20 27 0.0 1
14 {} {0.095666205789 0.230067723479 0.814808126544} Si21 28 0.0 1
8 {} {0.365061538001 0.588687686304 0.0478607768098} O5 29 0.0 1
1 {} {0.263542546194 0.594077031651 0.105703936623} H4 30 0.0 1
8 {} {0.142018839451 0.600685225719 0.765969129505} O6 31 0.0 1
1 {} {0.0539715496283 0.620314124959 0.719495774692} H5 32 0.0 1
8 {} {0.334332904539 0.177272187738 0.0410240947053} O7 33 0.0 1
1 {} {0.933362695597 0.173814168556 0.10108207106} H6 34 0.0 1
8 {} {0.0845586545587 0.179270485023 0.714339085251} O8 35 0.0 1
1 {} {0.183946864473 0.175665907838 0.654381523461} H7 36 0.0 1
14 {} {0.349050579778 0.307448309432 0.0629878947909} Si22 37 0.0 1
14 {} {0.349333668867 0.386285335049 0.444923367258} Si23 38 0.0 1
14 {} {0.598929078082 0.307750638066 0.193195270391} Si24 39 0.0 1
14 {} {0.599665833822 0.383960057149 0.31850406311} Si25 40 0.0 1
14 {} {0.357584847078 0.541884640642 0.43396607732} Si26 41 0.0 1
14 {} {0.609097820788 0.538537380019 0.307692617837} Si27 42 0.0 1
14 {} {0.351870182799 0.458127715723 0.0681243473191} Si28 43 0.0 1
14 {} {0.345292598717 0.229832415757 0.442050293999} Si29 44 0.0 1
14 {} {0.603556887214 0.459152258273 0.193735833282} Si30 45 0.0 1
14 {} {0.595353438845 0.229187577608 0.313991615676} Si31 46 0.0 1
8 {} {0.86311954111 0.591786522499 0.533333775095} O9 47 0.0 1
1 {} {0.937094271452 0.622624128615 0.516316088769} H8 48 0.0 1
8 {} {0.615026048239 0.590714681438 0.212425885926} O10 49 0.0 1
1 {} {0.513647842847 0.594133433479 0.152941281085} H9 50 0.0 1
8 {} {0.834348669678 0.178257679045 0.541020545876} O11 51 0.0 1
1 {} {0.433745635878 0.174857375805 0.600927751604} H10 52 0.0 1
8 {} {0.584560364427 0.177507216197 0.21594796705} O12 53 0.0 1
1 {} {0.683447780026 0.174031773115 0.155673742232} H11 54 0.0 1
14 {} {0.348930719679 0.308442323645 0.564091950288} Si32 55 0.0 1
14 {} {0.349581363294 0.384068939658 0.939504646247} Si33 56 0.0 1
14 {} {0.598817146897 0.308264565035 0.69349299377} Si34 57 0.0 1
14 {} {0.599636830248 0.386225878612 0.812475134105} Si35 58 0.0 1
14 {} {0.351690217652 0.536279136357 0.953317222949} Si36 59 0.0 1
14 {} {0.598430203965 0.539769864 0.82424448483} Si37 60 0.0 1
14 {} {0.349457773751 0.465154004324 0.563017167273} Si38 61 0.0 1
14 {} {0.34551130543 0.228848349708 0.942778158237} Si39 62 0.0 1
14 {} {0.599929040133 0.464517412805 0.6922172453} Si40 63 0.0 1
14 {} {0.595335619957 0.229571772914 0.814658763051} Si41 64 0.0 1
8 {} {0.860589744748 0.590037411357 0.0446183010984} O13 65 0.0 1
1 {} {0.761032545959 0.594374630361 0.105029883463} H12 66 0.0 1
8 {} {0.59699208343 0.595401255655 0.74535114646} O14 67 0.0 1
14 {} {0.595930443166 0.659982718636 0.744486117187} Si42 68 0.0 1
8 {} {0.83446867854 0.177296391683 0.0408326148208} O15 69 0.0 1
1 {} {0.433277364008 0.173877676961 0.10126354646} H13 70 0.0 1
8 {} {0.584573307922 0.178629157978 0.714612087453} O16 71 0.0 1
1 {} {0.683806942579 0.1752659637 0.654432383839} H14 72 0.0 1
7 {} {0.443847062334 0.687500295207 0.648513960967} N 73 0.0 1
1 {} {0.432382150214 0.75523811854 0.660144110507} H16 74 0.0 1
9 {} {0.790535662449 0.678794855279 0.715419073302} F4 75 0.0 1
9 {} {0.30152100513 0.680598149821 0.378763978566} F5 76 0.0 1
9 {} {0.545782751477 0.680485435355 0.878895057691} F3 77 0.0 1
9 {} {0.138196115685 0.667055783715 0.564902710671} F1 78 0.0 1
9 {} {0.429763999154 0.793289671775 0.664670644763} F2 79 0.0 1
9 {} {0.570738021022 0.686120427167 0.489439420556} 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 {{}}
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Type string atom
UseColor int 0
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@data
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