./iterations/neb0_image04_iter60.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.84844341584 0.307148182154 0.0629999899654} Si1 1 0.0 1
14 {} {0.848613430489 0.385310888464 0.444974866637} Si2 2 0.0 1
14 {} {0.0984395987514 0.307038612834 0.19321522102} Si3 3 0.0 1
14 {} {0.0985179079866 0.383362377285 0.318060351191} Si4 4 0.0 1
14 {} {0.856439069674 0.541076801818 0.436832209695} Si5 5 0.0 1
14 {} {0.102417550192 0.53730642437 0.306658677395} Si6 6 0.0 1
14 {} {0.850167036873 0.458996028222 0.0642832249166} Si7 7 0.0 1
14 {} {0.845232648037 0.229288195945 0.442204393317} Si8 8 0.0 1
14 {} {0.0991415998676 0.458451692996 0.192605100025} Si9 9 0.0 1
14 {} {0.0951024152882 0.228537108055 0.313979370279} Si10 10 0.0 1
8 {} {0.351578387051 0.593324464117 0.520259362564} O1 11 0.0 1
14 {} {0.338722897929 0.657952805819 0.521342172078} Si11 12 0.0 1
8 {} {0.111005783151 0.589750218471 0.211881053132} O2 13 0.0 1
1 {} {0.0111982481116 0.593414181932 0.151491527412} H1 14 0.0 1
8 {} {0.33414228815 0.178018273493 0.541167775297} O3 15 0.0 1
1 {} {0.933221243164 0.174661660846 0.601518898092} H2 16 0.0 1
8 {} {0.0838127664282 0.176879089154 0.215984262853} O4 17 0.0 1
1 {} {0.182793273196 0.173241482542 0.155875587123} H3 18 0.0 1
14 {} {0.848900013839 0.307680810059 0.564534087249} Si12 19 0.0 1
14 {} {0.849365084193 0.383932537185 0.938987022243} Si13 20 0.0 1
14 {} {0.0990794675426 0.308298858344 0.693870449829} Si14 21 0.0 1
14 {} {0.0993719862648 0.386481417622 0.812009328253} Si15 22 0.0 1
14 {} {0.851371878992 0.537856115 0.949291626874} Si16 23 0.0 1
14 {} {0.101587378303 0.541614471922 0.824818865081} Si17 24 0.0 1
14 {} {0.850013841864 0.464053581314 0.562954470368} Si18 25 0.0 1
14 {} {0.845143690451 0.22843540476 0.942605308824} Si19 26 0.0 1
14 {} {0.0991024624393 0.465089554699 0.693139422346} Si20 27 0.0 1
14 {} {0.0952773691057 0.229426309453 0.81467727951} Si21 28 0.0 1
8 {} {0.362824708927 0.588882175103 0.0476087906695} O5 29 0.0 1
1 {} {0.26207485363 0.593944315534 0.106539197812} H4 30 0.0 1
8 {} {0.12381960558 0.598493394123 0.752106596937} O6 31 0.0 1
1 {} {0.0260781134709 0.622590993563 0.737194824084} H5 32 0.0 1
8 {} {0.33396386033 0.176872999668 0.0410851103417} O7 33 0.0 1
1 {} {0.932978794133 0.173331039056 0.101140737799} H6 34 0.0 1
8 {} {0.0841807349226 0.178533032613 0.714578369354} O8 35 0.0 1
1 {} {0.183508937131 0.174896083032 0.654616549909} H7 36 0.0 1
14 {} {0.348253401821 0.306976855353 0.0629627945631} Si22 37 0.0 1
14 {} {0.348729286419 0.385455112675 0.444752069411} Si23 38 0.0 1
14 {} {0.598228265157 0.307113358947 0.19324194298} Si24 39 0.0 1
14 {} {0.598837670102 0.383564991663 0.317864744668} Si25 40 0.0 1
14 {} {0.35339444829 0.539936335352 0.43399966841} Si26 41 0.0 1
14 {} {0.607257261136 0.538112369198 0.308246439171} Si27 42 0.0 1
14 {} {0.350598231692 0.45801443069 0.066911557976} Si28 43 0.0 1
14 {} {0.345155593801 0.229271749317 0.44206903342} Si29 44 0.0 1
14 {} {0.602009502663 0.45890552189 0.193202927243} Si30 45 0.0 1
14 {} {0.595166434888 0.22856970296 0.314028751012} Si31 46 0.0 1
8 {} {0.854836361711 0.593501982974 0.527377504025} O9 47 0.0 1
1 {} {0.937589143022 0.622742006718 0.517516846413} H8 48 0.0 1
8 {} {0.614393100065 0.589997599427 0.211800920803} O10 49 0.0 1
1 {} {0.512935992614 0.594094087201 0.152653551347} H9 50 0.0 1
8 {} {0.833993395615 0.178072302726 0.541406293876} O11 51 0.0 1
1 {} {0.433326604074 0.174436911192 0.601236592693} H10 52 0.0 1
8 {} {0.584110909498 0.176935828098 0.215951620702} O12 53 0.0 1
1 {} {0.68305422918 0.173383250808 0.15576783599} H11 54 0.0 1
14 {} {0.348661454112 0.307823168454 0.563980761875} Si32 55 0.0 1
14 {} {0.349019398536 0.383587153651 0.939241152189} Si33 56 0.0 1
14 {} {0.598502995104 0.307943454135 0.693509775248} Si34 57 0.0 1
14 {} {0.599035953132 0.385880962315 0.812152270898} Si35 58 0.0 1
14 {} {0.350618822897 0.536657695915 0.952500574167} Si36 59 0.0 1
14 {} {0.598689604172 0.540055577245 0.824020577287} Si37 60 0.0 1
14 {} {0.348796361286 0.463554931212 0.563610679359} Si38 61 0.0 1
14 {} {0.345071536458 0.228392965863 0.942725714278} Si39 62 0.0 1
14 {} {0.599297075812 0.464133482054 0.692374628308} Si40 63 0.0 1
14 {} {0.595039018393 0.229266615123 0.814674346033} Si41 64 0.0 1
8 {} {0.861731304641 0.590071574246 0.0447279249541} O13 65 0.0 1
1 {} {0.761553393395 0.594225992153 0.104834578682} H12 66 0.0 1
8 {} {0.594139032602 0.595147081532 0.743224915825} O14 67 0.0 1
14 {} {0.60362002531 0.659841371812 0.737714512039} Si42 68 0.0 1
8 {} {0.833984772453 0.176912171138 0.0409943142559} O15 69 0.0 1
1 {} {0.432948382539 0.173321515666 0.101227824718} H13 70 0.0 1
8 {} {0.584117631864 0.178306381999 0.714748080728} O16 71 0.0 1
1 {} {0.683413176452 0.174793417589 0.654693672996} H14 72 0.0 1
7 {} {0.471697153342 0.686047590532 0.627392758799} N 73 0.0 1
1 {} {0.433515504394 0.747413893894 0.655927230654} H16 74 0.0 1
9 {} {0.805783897919 0.674600836401 0.719709994909} F4 75 0.0 1
9 {} {0.363111757832 0.679022299571 0.384885411523} F5 76 0.0 1
9 {} {0.557691960665 0.679857527494 0.874253576811} F3 77 0.0 1
9 {} {0.133223112775 0.668532384413 0.546258386709} F1 78 0.0 1
9 {} {0.417094909081 0.783842247255 0.674740440658} F2 79 0.0 1
9 {} {0.586182209546 0.741946039739 0.522044147078} 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
@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end