./iterations/neb0_image08_iter72.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 {} {0.849450901397 0.307687346903 0.0629846257102} Si1 1 0.0 1
14 {} {0.849759028115 0.385222962139 0.444659134476} Si2 2 0.0 1
14 {} {0.0994857621081 0.307477438902 0.193034686326} Si3 3 0.0 1
14 {} {0.0997676307759 0.383504272846 0.318604330008} Si4 4 0.0 1
14 {} {0.860140077545 0.541721626019 0.439003299904} Si5 5 0.0 1
14 {} {0.106518353006 0.538415173329 0.306276526236} Si6 6 0.0 1
14 {} {0.851514835507 0.458647075329 0.0654630049998} Si7 7 0.0 1
14 {} {0.845572645622 0.22968789683 0.442226891721} Si8 8 0.0 1
14 {} {0.100856479669 0.458751551477 0.194243711129} Si9 9 0.0 1
14 {} {0.095474898928 0.228968333704 0.313850550859} Si10 10 0.0 1
8 {} {0.362734023877 0.595256029556 0.517565256021} O1 11 0.0 1
14 {} {0.353717236986 0.662199476532 0.516646281725} Si11 12 0.0 1
8 {} {0.111528965418 0.589692456261 0.209043300435} O2 13 0.0 1
1 {} {0.0110095186644 0.593662410863 0.149221564225} H1 14 0.0 1
8 {} {0.334602694993 0.178552201183 0.54080994192} O3 15 0.0 1
1 {} {0.933578669421 0.175056334697 0.601180442638} H2 16 0.0 1
8 {} {0.0844092262213 0.177275012949 0.216017515118} O4 17 0.0 1
1 {} {0.183338556479 0.173683644333 0.155804699655} H3 18 0.0 1
14 {} {0.849690331093 0.307973681876 0.565026751674} Si12 19 0.0 1
14 {} {0.85047198781 0.384161041901 0.938396454759} Si13 20 0.0 1
14 {} {0.0998915321055 0.309223840817 0.694005362931} Si14 21 0.0 1
14 {} {0.100391202726 0.387780560726 0.811952344884} Si15 22 0.0 1
14 {} {0.85075409917 0.537598712564 0.950875405943} Si16 23 0.0 1
14 {} {0.102703163087 0.543073082986 0.823464128824} Si17 24 0.0 1
14 {} {0.850824756876 0.46408541132 0.561774785461} Si18 25 0.0 1
14 {} {0.84567422614 0.228987860747 0.942655608769} Si19 26 0.0 1
14 {} {0.100379283492 0.466821117388 0.692209830913} Si20 27 0.0 1
14 {} {0.0958856978635 0.230198853617 0.814773717205} Si21 28 0.0 1
8 {} {0.364317431495 0.588778067468 0.0477928732452} O5 29 0.0 1
1 {} {0.263125626 0.594280924789 0.106357289284} H4 30 0.0 1
8 {} {0.127808260251 0.602992807683 0.776313415327} O6 31 0.0 1
1 {} {0.0911724691057 0.623560280851 0.702931072786} H5 32 0.0 1
8 {} {0.334447875422 0.177390439806 0.041077706703} O7 33 0.0 1
1 {} {0.933544112169 0.173788126863 0.101016134817} H6 34 0.0 1
8 {} {0.0846422452648 0.179516206796 0.71413461571} O8 35 0.0 1
1 {} {0.184149088314 0.175745946753 0.654305414006} H7 36 0.0 1
14 {} {0.349244552724 0.307523970435 0.0628799574629} Si22 37 0.0 1
14 {} {0.349651601714 0.386120423707 0.444677841798} Si23 38 0.0 1
14 {} {0.59914588929 0.307842882874 0.193038890055} Si24 39 0.0 1
14 {} {0.59979889391 0.38390138813 0.318670187481} Si25 40 0.0 1
14 {} {0.357916107595 0.542429092851 0.435311759552} Si26 41 0.0 1
14 {} {0.609935409519 0.539450573782 0.307799730164} Si27 42 0.0 1
14 {} {0.352215980085 0.458171199484 0.068050724242} Si28 43 0.0 1
14 {} {0.34544064948 0.22991571114 0.442053303187} Si29 44 0.0 1
14 {} {0.603509414648 0.459382165539 0.194910841931} Si30 45 0.0 1
14 {} {0.595510069712 0.229270866613 0.313886272682} Si31 46 0.0 1
8 {} {0.870421100275 0.59125570058 0.535761843921} O9 47 0.0 1
1 {} {0.940756494776 0.623401212265 0.520746025211} H8 48 0.0 1
8 {} {0.61641793257 0.590769728801 0.210801175886} O10 49 0.0 1
1 {} {0.514171454913 0.595007092468 0.15259161277} H9 50 0.0 1
8 {} {0.834411496636 0.178296241672 0.540929131818} O11 51 0.0 1
1 {} {0.433892121982 0.174842588488 0.600748180907} H10 52 0.0 1
8 {} {0.584656362401 0.177626130876 0.215865292243} O12 53 0.0 1
1 {} {0.683625525754 0.174034268028 0.155679632815} H11 54 0.0 1
14 {} {0.34919461121 0.308457671857 0.564258736568} Si32 55 0.0 1
14 {} {0.34991294896 0.384155151985 0.939212018727} Si33 56 0.0 1
14 {} {0.599013071183 0.308455639601 0.693540107218} Si34 57 0.0 1
14 {} {0.599825412139 0.386530337116 0.812463381006} Si35 58 0.0 1
14 {} {0.351702350164 0.536568954175 0.953819651873} Si36 59 0.0 1
14 {} {0.598717201923 0.540939069736 0.821757460125} Si37 60 0.0 1
14 {} {0.350321871439 0.465306637896 0.56165223} Si38 61 0.0 1
14 {} {0.345760876483 0.228888596227 0.942743473803} Si39 62 0.0 1
14 {} {0.600212541612 0.464912713381 0.69189535494} Si40 63 0.0 1
14 {} {0.595558097168 0.229663763404 0.814590502732} Si41 64 0.0 1
8 {} {0.860819725698 0.589856510676 0.0450258659446} O13 65 0.0 1
1 {} {0.761066354976 0.594734527006 0.105551380397} H12 66 0.0 1
8 {} {0.593779639268 0.596454968341 0.74638324718} O14 67 0.0 1
14 {} {0.587555766207 0.6619136785 0.747761011392} Si42 68 0.0 1
8 {} {0.834609680485 0.177409436343 0.0408230648513} O15 69 0.0 1
1 {} {0.433487831052 0.173889145981 0.1012314531} H13 70 0.0 1
8 {} {0.584663620179 0.178779109971 0.714504723703} O16 71 0.0 1
1 {} {0.683976250725 0.175261035589 0.654421388517} H14 72 0.0 1
7 {} {0.435077115496 0.688295974888 0.653797149693} N 73 0.0 1
1 {} {0.430468402945 0.75408693376 0.661242483247} H16 74 0.0 1
9 {} {0.781299940639 0.680508971784 0.716297645451} F4 75 0.0 1
9 {} {0.275718529275 0.681708099754 0.385183357958} F5 76 0.0 1
9 {} {0.55213745295 0.678049915457 0.887966396875} F3 77 0.0 1
9 {} {0.140743429702 0.661996112009 0.573476927743} F1 78 0.0 1
9 {} {0.435757662643 0.793208561394 0.659720030647} F2 79 0.0 1
9 {} {0.560608401684 0.673743345901 0.464831216722} F6 80 0.0 1
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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
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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
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Name string {{}}
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Type string atom
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@data
@end