iterations/neb0_image04_iter10.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 {} {0.848459109773 0.307189981156 0.0629518478628} Si1 1 0.0 1
14 {} {0.848908448921 0.385171325638 0.444556916156} Si2 2 0.0 1
14 {} {0.0983368331016 0.307078513311 0.192914440174} Si3 3 0.0 1
14 {} {0.0986516202576 0.383189948601 0.317845417577} Si4 4 0.0 1
14 {} {0.856504759671 0.541283043163 0.435926199729} Si5 5 0.0 1
14 {} {0.10314352301 0.537313714772 0.307082313575} Si6 6 0.0 1
14 {} {0.848153682254 0.458444391091 0.0657427198874} Si7 7 0.0 1
14 {} {0.8448273642 0.229323496788 0.44212215688} Si8 8 0.0 1
14 {} {0.0991373627571 0.458332096959 0.192635869021} Si9 9 0.0 1
14 {} {0.0947573167196 0.228618449741 0.3139823185} Si10 10 0.0 1
8 {} {0.348363305323 0.592184234617 0.52301579773} O1 11 0.0 1
14 {} {0.340431555454 0.657118502456 0.524673055662} Si11 12 0.0 1
8 {} {0.112266579129 0.589560838594 0.211153056323} O2 13 0.0 1
1 {} {0.0122696734829 0.593620563649 0.15104596819} H1 14 0.0 1
8 {} {0.333878724628 0.177842864942 0.541075107011} O3 15 0.0 1
1 {} {0.932998016312 0.174834248155 0.60160538964} H2 16 0.0 1
8 {} {0.0836889160224 0.176985181441 0.216019686169} O4 17 0.0 1
1 {} {0.182660683855 0.173420080274 0.155864567251} H3 18 0.0 1
14 {} {0.848675234235 0.307727094443 0.564519415661} Si12 19 0.0 1
14 {} {0.849199432756 0.383743925542 0.938996064017} Si13 20 0.0 1
14 {} {0.0985421144008 0.308290046559 0.693872471646} Si14 21 0.0 1
14 {} {0.0996201411146 0.386524534323 0.812424851144} Si15 22 0.0 1
14 {} {0.850824506318 0.536916717794 0.949754860653} Si16 23 0.0 1
14 {} {0.0989435800079 0.538620806316 0.825543362893} Si17 24 0.0 1
14 {} {0.85043071041 0.464069059969 0.561775471909} Si18 25 0.0 1
14 {} {0.844861446889 0.228559506674 0.942710997385} Si19 26 0.0 1
14 {} {0.0996587221741 0.464910788544 0.691979153066} Si20 27 0.0 1
14 {} {0.0949048120688 0.229507759715 0.814935529139} Si21 28 0.0 1
8 {} {0.361830184028 0.589004320271 0.04631547561} O5 29 0.0 1
1 {} {0.2619948138 0.593571348089 0.106493800509} H4 30 0.0 1
8 {} {0.118927946755 0.599053477627 0.757215064523} O6 31 0.0 1
1 {} {0.0449173885403 0.626799441884 0.723178952652} H5 32 0.0 1
8 {} {0.333791441779 0.177036401435 0.0410817795651} O7 33 0.0 1
1 {} {0.932828615229 0.17354350288 0.101281497472} H6 34 0.0 1
8 {} {0.0840007826602 0.178752311621 0.71454586267} O8 35 0.0 1
1 {} {0.183372590833 0.175158596726 0.654579829383} H7 36 0.0 1
14 {} {0.348354701377 0.307179700384 0.0630419718676} Si22 37 0.0 1
14 {} {0.349222908851 0.384726384768 0.44399199909} Si23 38 0.0 1
14 {} {0.598450197764 0.307234421964 0.192791427702} Si24 39 0.0 1
14 {} {0.599341056976 0.383391230698 0.317716381039} Si25 40 0.0 1
14 {} {0.352968913014 0.538784928065 0.43314752122} Si26 41 0.0 1
14 {} {0.605872161417 0.539125627264 0.309884161677} Si27 42 0.0 1
14 {} {0.350960540308 0.458291621498 0.0669150607818} Si28 43 0.0 1
14 {} {0.344800062177 0.229092086636 0.442032209602} Si29 44 0.0 1
14 {} {0.600520754396 0.45944808781 0.195734823492} Si30 45 0.0 1
14 {} {0.594849385701 0.228734835412 0.313912999493} Si31 46 0.0 1
8 {} {0.853946223882 0.594234677745 0.526738530196} O9 47 0.0 1
1 {} {0.9456381008 0.621311868638 0.525304992435} H8 48 0.0 1
8 {} {0.61535935943 0.589778638469 0.209480588786} O10 49 0.0 1
1 {} {0.513495887603 0.593973140529 0.150716697336} H9 50 0.0 1
8 {} {0.833782648576 0.178159532306 0.541408183865} O11 51 0.0 1
1 {} {0.432944415712 0.1744886714 0.601347125682} H10 52 0.0 1
8 {} {0.58399370393 0.177120379761 0.215887830107} O12 53 0.0 1
1 {} {0.682902814157 0.173566376627 0.155656924913} H11 54 0.0 1
14 {} {0.348281078057 0.3074536674 0.564467088548} Si32 55 0.0 1
14 {} {0.349686488261 0.383775974183 0.939352928073} Si33 56 0.0 1
14 {} {0.598447302476 0.307934460753 0.693403525578} Si34 57 0.0 1
14 {} {0.59939478907 0.385860069682 0.812263464826} Si35 58 0.0 1
14 {} {0.350029350898 0.53667957287 0.951317873657} Si36 59 0.0 1
14 {} {0.598467135064 0.539906430869 0.822516816887} Si37 60 0.0 1
14 {} {0.350074089558 0.463137015916 0.562482385935} Si38 61 0.0 1
14 {} {0.344833961332 0.22855575934 0.942815543876} Si39 62 0.0 1
14 {} {0.600326871153 0.464166734537 0.691803761102} Si40 63 0.0 1
14 {} {0.594794340054 0.229320583225 0.81490491356} Si41 64 0.0 1
8 {} {0.862073009699 0.589543541315 0.0440733879889} O13 65 0.0 1
1 {} {0.76261465896 0.593571544065 0.105006965633} H12 66 0.0 1
8 {} {0.59277674314 0.595347195072 0.742504907445} O14 67 0.0 1
14 {} {0.601831699453 0.659974742258 0.741879624799} Si42 68 0.0 1
8 {} {0.833944942155 0.177053480715 0.0410113810919} O15 69 0.0 1
1 {} {0.432801302316 0.173510481992 0.101219952561} H13 70 0.0 1
8 {} {0.583821278094 0.17848376929 0.714745666857} O16 71 0.0 1
1 {} {0.68312982916 0.175052197372 0.654653680302} H14 72 0.0 1
7 {} {0.464280116836 0.686387646298 0.635486676175} N 73 0.0 1
1 {} {0.449414189222 0.738176183268 0.643923047376} H16 74 0.0 1
9 {} {0.801809631078 0.675414062897 0.721199290222} F4 75 0.0 1
9 {} {0.351043811085 0.680900037766 0.38596725357} F5 76 0.0 1
9 {} {0.553068380929 0.680675526851 0.876031808301} F3 77 0.0 1
9 {} {0.140477499407 0.667491164569 0.557253888332} F1 78 0.0 1
9 {} {0.428065578162 0.789233626097 0.665839191577} F2 79 0.0 1
9 {} {0.568388832005 0.744885517335 0.520999601843} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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
@data
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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