iterations/neb0_image08_iter11.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 {} {0.849361797994 0.307896419821 0.0624978348976} Si1 1 0.0 1
14 {} {0.849995770362 0.385343466342 0.444298331108} Si2 2 0.0 1
14 {} {0.0992830637473 0.307608968311 0.192383665384} Si3 3 0.0 1
14 {} {0.09953710967 0.383577357037 0.317635304828} Si4 4 0.0 1
14 {} {0.85987577699 0.54262339085 0.438258895894} Si5 5 0.0 1
14 {} {0.102937609607 0.537615367142 0.30542447111} Si6 6 0.0 1
14 {} {0.847088981427 0.459129777839 0.0665830709315} Si7 7 0.0 1
14 {} {0.845735234284 0.229976766337 0.442182341108} Si8 8 0.0 1
14 {} {0.0992769297767 0.458629627529 0.19198723828} Si9 9 0.0 1
14 {} {0.0954786205875 0.229195922223 0.31372682628} Si10 10 0.0 1
8 {} {0.329603177468 0.590944552523 0.527989873112} O1 11 0.0 1
14 {} {0.342722568729 0.657368968788 0.521172258074} Si11 12 0.0 1
8 {} {0.113100511129 0.589653629584 0.208891796861} O2 13 0.0 1
1 {} {0.0129671205816 0.594258137283 0.14913881377} H1 14 0.0 1
8 {} {0.334639726259 0.178045330941 0.540397584595} O3 15 0.0 1
1 {} {0.933570014637 0.175280244982 0.601060980534} H2 16 0.0 1
8 {} {0.0843788366668 0.177445688636 0.215952863224} O4 17 0.0 1
1 {} {0.183362192337 0.173910486901 0.155819773033} H3 18 0.0 1
14 {} {0.849978767311 0.30823516915 0.565069190726} Si12 19 0.0 1
14 {} {0.849347975982 0.384624787552 0.938945050549} Si13 20 0.0 1
14 {} {0.0996050728077 0.309475683536 0.694612526269} Si14 21 0.0 1
14 {} {0.100588463318 0.38807619517 0.813073029894} Si15 22 0.0 1
14 {} {0.852346554921 0.537505240979 0.950330323058} Si16 23 0.0 1
14 {} {0.103287901429 0.541130852463 0.822370335668} Si17 24 0.0 1
14 {} {0.851309955299 0.464411406843 0.560382277698} Si18 25 0.0 1
14 {} {0.845722423134 0.229212573639 0.942491054419} Si19 26 0.0 1
14 {} {0.101017468859 0.4663060136 0.690538099329} Si20 27 0.0 1
14 {} {0.0958897951518 0.230391128567 0.814985017247} Si21 28 0.0 1
8 {} {0.36339784651 0.589571243028 0.046658905933} O5 29 0.0 1
1 {} {0.263052208433 0.594073787736 0.107001269128} H4 30 0.0 1
8 {} {0.110682529581 0.603108787609 0.77802808659} O6 31 0.0 1
1 {} {0.0956256228158 0.627602072754 0.707170774288} H5 32 0.0 1
8 {} {0.3346664589 0.177730882811 0.0410565476569} O7 33 0.0 1
1 {} {0.93364933148 0.174103707603 0.101057954684} H6 34 0.0 1
8 {} {0.0848549092279 0.17982581063 0.713961669856} O8 35 0.0 1
1 {} {0.1843360534 0.176016093568 0.654157685524} H7 36 0.0 1
14 {} {0.349424164392 0.307929635193 0.0626488516775} Si22 37 0.0 1
14 {} {0.350133698825 0.384674686585 0.44343513503} Si23 38 0.0 1
14 {} {0.599466368416 0.308134510271 0.192372767396} Si24 39 0.0 1
14 {} {0.600499315839 0.384191242802 0.317832067562} Si25 40 0.0 1
14 {} {0.349886316386 0.539377601851 0.434125229032} Si26 41 0.0 1
14 {} {0.606557083492 0.542158216075 0.313426045276} Si27 42 0.0 1
14 {} {0.353854593227 0.458886796569 0.0687776840939} Si28 43 0.0 1
14 {} {0.345340430049 0.229605372297 0.442050292578} Si29 44 0.0 1
14 {} {0.601855058493 0.461469349381 0.199826043618} Si30 45 0.0 1
14 {} {0.595609852705 0.229668495314 0.31396151806} Si31 46 0.0 1
8 {} {0.869763842259 0.591844260589 0.53818261517} O9 47 0.0 1
1 {} {0.952487972036 0.621547065008 0.534005600523} H8 48 0.0 1
8 {} {0.617291611736 0.5911480083 0.208637146671} O10 49 0.0 1
1 {} {0.51493449098 0.595423470888 0.150333197889} H9 50 0.0 1
8 {} {0.834400374564 0.178547547773 0.540861659115} O11 51 0.0 1
1 {} {0.43362223648 0.174715714587 0.600696476544} H10 52 0.0 1
8 {} {0.584821379914 0.178008702079 0.215899374069} O12 53 0.0 1
1 {} {0.683801775229 0.174392853447 0.155773599558} H11 54 0.0 1
14 {} {0.348893442774 0.307799235883 0.564863633929} Si32 55 0.0 1
14 {} {0.35130223183 0.384761522488 0.939547882152} Si33 56 0.0 1
14 {} {0.5993311036 0.308646802202 0.693409281186} Si34 57 0.0 1
14 {} {0.600217795277 0.386766386287 0.81202091275} Si35 58 0.0 1
14 {} {0.353434397845 0.537075776457 0.952899799283} Si36 59 0.0 1
14 {} {0.600693939467 0.541207784681 0.819745905639} Si37 60 0.0 1
14 {} {0.351340006479 0.463101285049 0.560956076612} Si38 61 0.0 1
14 {} {0.345887127821 0.229244966782 0.942654689461} Si39 62 0.0 1
14 {} {0.60132390633 0.464920704305 0.690659097022} Si40 63 0.0 1
14 {} {0.595702906632 0.22996863472 0.814720582086} Si41 64 0.0 1
8 {} {0.86203677815 0.590181274095 0.043667734744} O13 65 0.0 1
1 {} {0.763217018492 0.594179511515 0.105519358318} H12 66 0.0 1
8 {} {0.5946992477 0.596849723248 0.742479284021} O14 67 0.0 1
14 {} {0.59720214781 0.661514978162 0.743302948499} Si42 68 0.0 1
8 {} {0.834685429653 0.177709635971 0.0409040681559} O15 69 0.0 1
1 {} {0.433686480752 0.174226257122 0.101180715943} H13 70 0.0 1
8 {} {0.584558200472 0.179159601787 0.714360329236} O16 71 0.0 1
1 {} {0.683884378805 0.175658153259 0.654317968593} H14 72 0.0 1
7 {} {0.452791081123 0.687995828499 0.641685323688} N 73 0.0 1
1 {} {0.442790791065 0.751870786412 0.647140867383} H16 74 0.0 1
9 {} {0.792548110099 0.679840063402 0.721373932185} F4 75 0.0 1
9 {} {0.281481540932 0.681941187543 0.389046578313} F5 76 0.0 1
9 {} {0.542183416008 0.680441508551 0.87770660828} F3 77 0.0 1
9 {} {0.140416416106 0.6638663049 0.581365251079} F1 78 0.0 1
9 {} {0.435761625784 0.787697550273 0.661558519945} F2 79 0.0 1
9 {} {0.559948211428 0.676179774772 0.467026968155} 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
@Columns AsymmetricBond
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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end