iterations/neb0_image08_iter1.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 {} {0.849378278371 0.307932122047 0.0623563977969} Si1 1 0.0 1
14 {} {0.850064466255 0.38535304378 0.444247051592} Si2 2 0.0 1
14 {} {0.099296670999 0.307639421757 0.192422547938} Si3 3 0.0 1
14 {} {0.0996078941699 0.383567968216 0.317658728737} Si4 4 0.0 1
14 {} {0.859789786789 0.543019938366 0.439638252166} Si5 5 0.0 1
14 {} {0.103022539992 0.537692080476 0.304695311359} Si6 6 0.0 1
14 {} {0.846946825431 0.459111748977 0.0666099491079} Si7 7 0.0 1
14 {} {0.845770923251 0.23001612429 0.442240210774} Si8 8 0.0 1
14 {} {0.0992235721974 0.458619608349 0.191978350191} Si9 9 0.0 1
14 {} {0.0955326577389 0.229235770168 0.313670758912} Si10 10 0.0 1
8 {} {0.321403101497 0.589130509475 0.530123517754} O1 11 0.0 1
14 {} {0.34886701534 0.655164865538 0.518388735054} Si11 12 0.0 1
8 {} {0.112996489939 0.58965735581 0.208764036226} O2 13 0.0 1
1 {} {0.0130168883226 0.59431465896 0.148954214161} H1 14 0.0 1
8 {} {0.334677181889 0.17805988441 0.540351061065} O3 15 0.0 1
1 {} {0.93358907327 0.17530162599 0.601031395049} H2 16 0.0 1
8 {} {0.0844216063115 0.177480880417 0.215966258202} O4 17 0.0 1
1 {} {0.183378100795 0.173938852703 0.155819146667} H3 18 0.0 1
14 {} {0.850057910759 0.30828021562 0.565013639127} Si12 19 0.0 1
14 {} {0.849453683394 0.384668993816 0.938907689734} Si13 20 0.0 1
14 {} {0.0996455406831 0.309529545262 0.694772069672} Si14 21 0.0 1
14 {} {0.100605319041 0.388172691742 0.813088253634} Si15 22 0.0 1
14 {} {0.852666643446 0.537649287848 0.950717200769} Si16 23 0.0 1
14 {} {0.103832507877 0.543041511408 0.820299409228} Si17 24 0.0 1
14 {} {0.851448175516 0.464445861343 0.560361250527} Si18 25 0.0 1
14 {} {0.84574361108 0.229253266045 0.942519256805} Si19 26 0.0 1
14 {} {0.101207815259 0.466386011124 0.690550638455} Si20 27 0.0 1
14 {} {0.0959369472601 0.230453317636 0.814929789978} Si21 28 0.0 1
8 {} {0.363275065666 0.589563407038 0.0466403262022} O5 29 0.0 1
1 {} {0.263216204743 0.594122236863 0.107037620859} H4 30 0.0 1
8 {} {0.109048710754 0.603117682756 0.774258684187} O6 31 0.0 1
1 {} {0.0983935578 0.625974525147 0.712672438884} H5 32 0.0 1
8 {} {0.334725650866 0.177777424426 0.0410433806403} O7 33 0.0 1
1 {} {0.933672850317 0.174139005373 0.101050443529} H6 34 0.0 1
8 {} {0.0849202670578 0.179882359247 0.713959293737} O8 35 0.0 1
1 {} {0.184374302805 0.176066807888 0.654127281589} H7 36 0.0 1
14 {} {0.349462835474 0.307964225008 0.0625137607032} Si22 37 0.0 1
14 {} {0.350205800444 0.384644268426 0.443508174767} Si23 38 0.0 1
14 {} {0.599519000302 0.308166025276 0.192457525619} Si24 39 0.0 1
14 {} {0.600545535728 0.384216357256 0.31778880847} Si25 40 0.0 1
14 {} {0.34965838252 0.53996617155 0.43621170706} Si26 41 0.0 1
14 {} {0.606008042474 0.542970235374 0.313504087677} Si27 42 0.0 1
14 {} {0.354050289098 0.458857948787 0.0688177888195} Si28 43 0.0 1
14 {} {0.345362081599 0.229635024738 0.442133260992} Si29 44 0.0 1
14 {} {0.602042343087 0.461646888302 0.200029239838} Si30 45 0.0 1
14 {} {0.595598166861 0.229732538472 0.31388740254} Si31 46 0.0 1
8 {} {0.871316632272 0.591518383778 0.538030150098} O9 47 0.0 1
1 {} {0.952588001627 0.621427820985 0.535163384623} H8 48 0.0 1
8 {} {0.617897224038 0.590895489111 0.207815333517} O10 49 0.0 1
1 {} {0.51523538718 0.595545264493 0.150402227397} H9 50 0.0 1
8 {} {0.834429716817 0.178577787837 0.540831890719} O11 51 0.0 1
1 {} {0.43362167743 0.17472710474 0.600663080118} H10 52 0.0 1
8 {} {0.584862479598 0.178062136047 0.215906581872} O12 53 0.0 1
1 {} {0.68383911536 0.174439105493 0.155786432554} H11 54 0.0 1
14 {} {0.348917902452 0.307800596245 0.564771518311} Si32 55 0.0 1
14 {} {0.351345988592 0.384804331863 0.939524923627} Si33 56 0.0 1
14 {} {0.599346556719 0.30868679401 0.693500843183} Si34 57 0.0 1
14 {} {0.600300807413 0.386795618363 0.811905744828} Si35 58 0.0 1
14 {} {0.353843327134 0.537165721623 0.953420269577} Si36 59 0.0 1
14 {} {0.600530140191 0.541481372743 0.818880018384} Si37 60 0.0 1
14 {} {0.351176756568 0.463095251684 0.560756020411} Si38 61 0.0 1
14 {} {0.345908919225 0.229290000702 0.94270283366} Si39 62 0.0 1
14 {} {0.601355110092 0.464953237825 0.690538416775} Si40 63 0.0 1
14 {} {0.595763481694 0.230008572327 0.814667389728} Si41 64 0.0 1
8 {} {0.862035205611 0.590192229609 0.0436432988643} O13 65 0.0 1
1 {} {0.763096434567 0.594209676027 0.105690249929} H12 66 0.0 1
8 {} {0.595218047701 0.596832612346 0.742869300861} O14 67 0.0 1
14 {} {0.593054616945 0.662392688394 0.74071108229} Si42 68 0.0 1
8 {} {0.834730290309 0.177749238813 0.0408842454249} O15 69 0.0 1
1 {} {0.433733384518 0.174262885469 0.101177870154} H13 70 0.0 1
8 {} {0.584608272423 0.179206119751 0.714361990878} O16 71 0.0 1
1 {} {0.683905294425 0.175699049373 0.654299529868} H14 72 0.0 1
7 {} {0.457376422051 0.687040611801 0.633811052542} N 73 0.0 1
1 {} {0.443666444325 0.748256444094 0.645448691807} H16 74 0.0 1
9 {} {0.791758132078 0.679887299795 0.721967424613} F4 75 0.0 1
9 {} {0.290371955141 0.682185399479 0.396647235123} F5 76 0.0 1
9 {} {0.542448111329 0.68026727321 0.877444634908} F3 77 0.0 1
9 {} {0.141772678929 0.663723328582 0.581381982393} F1 78 0.0 1
9 {} {0.435148510561 0.792163626032 0.663293919989} F2 79 0.0 1
9 {} {0.545179340221 0.675530943857 0.46763541418} 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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@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 {{}}
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Type string atom
UseColor int 0
@end
@data
@end