./iterations/neb0_image06_iter10.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848918001127 0.307552895942 0.062845802059} Si1 1 0.0 1
14 {} {0.84946885737 0.385266020969 0.44439377933} Si2 2 0.0 1
14 {} {0.0988061828392 0.30734830492 0.192531060083} Si3 3 0.0 1
14 {} {0.09907111442 0.383388417757 0.31775817204} Si4 4 0.0 1
14 {} {0.858218714513 0.541735276457 0.436729227136} Si5 5 0.0 1
14 {} {0.102924492944 0.537438836659 0.306337508775} Si6 6 0.0 1
14 {} {0.847555382956 0.458835532546 0.0662524886503} Si7 7 0.0 1
14 {} {0.845269548808 0.22965634813 0.442037140779} Si8 8 0.0 1
14 {} {0.0992456227868 0.458464913566 0.192207899025} Si9 9 0.0 1
14 {} {0.0951190608598 0.228913284814 0.313977987819} Si10 10 0.0 1
8 {} {0.340099508286 0.592043705403 0.5258216676} O1 11 0.0 1
14 {} {0.335984991655 0.656577636878 0.523230227156} Si11 12 0.0 1
8 {} {0.112707524761 0.589697129504 0.210150550201} O2 13 0.0 1
1 {} {0.0125350224687 0.593900857104 0.14999025316} H1 14 0.0 1
8 {} {0.334253136408 0.177941742769 0.540746877264} O3 15 0.0 1
1 {} {0.933293783207 0.175066519085 0.601337082003} H2 16 0.0 1
8 {} {0.0840229139739 0.17720678897 0.215976724578} O4 17 0.0 1
1 {} {0.183019255727 0.173675002777 0.155836264356} H3 18 0.0 1
14 {} {0.849321613667 0.307986210239 0.564903023947} Si12 19 0.0 1
14 {} {0.849291552833 0.384193761442 0.938940546379} Si13 20 0.0 1
14 {} {0.099068238454 0.308880511256 0.694127042466} Si14 21 0.0 1
14 {} {0.100109906853 0.387303280171 0.812773936601} Si15 22 0.0 1
14 {} {0.851590747282 0.537140247211 0.949302041007} Si16 23 0.0 1
14 {} {0.100840448185 0.538907827673 0.825436313294} Si17 24 0.0 1
14 {} {0.850932153149 0.46420131259 0.5612414608} Si18 25 0.0 1
14 {} {0.8452851648 0.228890067016 0.942506201231} Si19 26 0.0 1
14 {} {0.10033982688 0.465602418596 0.691102146457} Si20 27 0.0 1
14 {} {0.0953996371999 0.229962748414 0.81505343685} Si21 28 0.0 1
8 {} {0.362817183663 0.589388171532 0.0466560723677} O5 29 0.0 1
1 {} {0.262527236478 0.593787884141 0.10663864476} H4 30 0.0 1
8 {} {0.11608101511 0.601501209544 0.768824689865} O6 31 0.0 1
1 {} {0.0697123102813 0.627792921576 0.713172996746} H5 32 0.0 1
8 {} {0.334213798364 0.177369688642 0.0410805006691} O7 33 0.0 1
1 {} {0.933243395924 0.173833742801 0.101172621388} H6 34 0.0 1
8 {} {0.0844170468205 0.179281550945 0.714240454283} O8 35 0.0 1
1 {} {0.183858869977 0.175597614007 0.654362706777} H7 36 0.0 1
14 {} {0.3489160823 0.307563063366 0.0629633783283} Si22 37 0.0 1
14 {} {0.349685326976 0.384713696752 0.443654943795} Si23 38 0.0 1
14 {} {0.598981336357 0.307700232909 0.192455942493} Si24 39 0.0 1
14 {} {0.599933006415 0.383813220882 0.317817248048} Si25 40 0.0 1
14 {} {0.351545725948 0.538652212959 0.432873117016} Si26 41 0.0 1
14 {} {0.606298438022 0.5405518104 0.311709494922} Si27 42 0.0 1
14 {} {0.352459122469 0.458622911527 0.0679189775131} Si28 43 0.0 1
14 {} {0.345077436989 0.229353979887 0.441904135958} Si29 44 0.0 1
14 {} {0.601128576956 0.460422174759 0.197757364533} Si30 45 0.0 1
14 {} {0.595212624717 0.229211052609 0.314062938024} Si31 46 0.0 1
8 {} {0.861466208875 0.593236813502 0.532825675169} O9 47 0.0 1
1 {} {0.949139716958 0.621395275926 0.529463398396} H8 48 0.0 1
8 {} {0.616249457336 0.590585890949 0.209230090756} O10 49 0.0 1
1 {} {0.514090065817 0.594647611751 0.150382977895} H9 50 0.0 1
8 {} {0.8340805072 0.178344727652 0.541145808854} O11 51 0.0 1
1 {} {0.433293477147 0.174610570981 0.601025591851} H10 52 0.0 1
8 {} {0.584396934016 0.177559820675 0.215881694937} O12 53 0.0 1
1 {} {0.683360708064 0.173990335573 0.155710940472} H11 54 0.0 1
14 {} {0.348594642299 0.307636414493 0.564813512218} Si32 55 0.0 1
14 {} {0.35045771276 0.38427647678 0.939427504015} Si33 56 0.0 1
14 {} {0.598896094076 0.308284870523 0.693279192849} Si34 57 0.0 1
14 {} {0.599797286439 0.386319934125 0.812211859942} Si35 58 0.0 1
14 {} {0.351521329697 0.536814191137 0.951371744389} Si36 59 0.0 1
14 {} {0.599570291483 0.540260737063 0.822253889528} Si37 60 0.0 1
14 {} {0.350694329464 0.463093914428 0.561946902904} Si38 61 0.0 1
14 {} {0.345350844488 0.228903123317 0.942654904374} Si39 62 0.0 1
14 {} {0.600843448067 0.464590060875 0.691007760874} Si40 63 0.0 1
14 {} {0.595256522005 0.229644080917 0.814920480014} Si41 64 0.0 1
8 {} {0.862171981346 0.589960910319 0.0440428014643} O13 65 0.0 1
1 {} {0.762970442062 0.59384117443 0.105153774982} H12 66 0.0 1
8 {} {0.592927758728 0.596496149757 0.741920230472} O14 67 0.0 1
14 {} {0.602832015567 0.660000038839 0.744320227907} Si42 68 0.0 1
8 {} {0.834300088832 0.177369081264 0.0409643869651} O15 69 0.0 1
1 {} {0.433249677695 0.173878504226 0.101204445719} H13 70 0.0 1
8 {} {0.584183320476 0.178811894523 0.714539835732} O16 71 0.0 1
1 {} {0.683517851994 0.175364598272 0.654476263404} H14 72 0.0 1
7 {} {0.46029083058 0.687018968855 0.635842422951} N 73 0.0 1
1 {} {0.443253957724 0.749045043075 0.648246897654} H16 74 0.0 1
9 {} {0.797241956445 0.677914805873 0.720851827024} F4 75 0.0 1
9 {} {0.317614042029 0.680727278075 0.385504221094} F5 76 0.0 1
9 {} {0.546900877261 0.680706577847 0.876490525941} F3 77 0.0 1
9 {} {0.140430698716 0.665845431238 0.569863935196} F1 78 0.0 1
9 {} {0.434105790295 0.785150754978 0.661731477145} F2 79 0.0 1
9 {} {0.564190877641 0.711173511052 0.496731040397} 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
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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