iterations/neb0_image01_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847782579786 0.306651927253 0.0634468641806} Si1 1 0.0 1
14 {} {0.848080074613 0.385023203189 0.444650370293} Si2 2 0.0 1
14 {} {0.0975929145661 0.306682063355 0.193238801327} Si3 3 0.0 1
14 {} {0.0980254782048 0.382893990486 0.318113073918} Si4 4 0.0 1
14 {} {0.853635500267 0.540669755204 0.434732849186} Si5 5 0.0 1
14 {} {0.103348459326 0.53708060894 0.308569151333} Si6 6 0.0 1
14 {} {0.849176838745 0.457863074545 0.0651995731346} Si7 7 0.0 1
14 {} {0.844096355941 0.22882160879 0.44197454455} Si8 8 0.0 1
14 {} {0.0990108291713 0.458108095882 0.193077956098} Si9 9 0.0 1
14 {} {0.0941519771395 0.228200436155 0.314291973862} Si10 10 0.0 1
8 {} {0.360946870172 0.592856330164 0.518661383134} O1 11 0.0 1
14 {} {0.350623712576 0.657008388492 0.519669601747} Si11 12 0.0 1
8 {} {0.111634263453 0.589504418047 0.212826740823} O2 13 0.0 1
1 {} {0.0117623339505 0.593090393095 0.152622858248} H1 14 0.0 1
8 {} {0.333231311633 0.177605447536 0.541636443574} O3 15 0.0 1
1 {} {0.932549057045 0.174515769954 0.60206495117} H2 16 0.0 1
8 {} {0.0831347890145 0.17655458975 0.216064160846} O4 17 0.0 1
1 {} {0.182110912937 0.173060200638 0.155881153987} H3 18 0.0 1
14 {} {0.847579164105 0.307303003595 0.564173978781} Si12 19 0.0 1
14 {} {0.849096718787 0.383001539431 0.938932863215} Si13 20 0.0 1
14 {} {0.0976530130263 0.307361626635 0.69309573125} Si14 21 0.0 1
14 {} {0.0988787754443 0.385280606367 0.812046531862} Si15 22 0.0 1
14 {} {0.849851060627 0.536551515414 0.949270289654} Si16 23 0.0 1
14 {} {0.0980357660915 0.54046067393 0.8221343856} Si17 24 0.0 1
14 {} {0.849698592578 0.46387141721 0.562953386733} Si18 25 0.0 1
14 {} {0.844093002628 0.228084441082 0.942808378663} Si19 26 0.0 1
14 {} {0.0987433144122 0.463951574494 0.69292193276} Si20 27 0.0 1
14 {} {0.0940700190533 0.228839944771 0.815076255564} Si21 28 0.0 1
8 {} {0.360461174033 0.588589816544 0.0459638703024} O5 29 0.0 1
1 {} {0.261089806263 0.593151413045 0.106214617293} H4 30 0.0 1
8 {} {0.10889986563 0.595571942125 0.74389289149} O6 31 0.0 1
1 {} {0.0186153917401 0.622108328103 0.738009403663} H5 32 0.0 1
8 {} {0.33307565212 0.176419423492 0.0411177905601} O7 33 0.0 1
1 {} {0.932185963257 0.173131675743 0.101498646431} H6 34 0.0 1
8 {} {0.0832966612134 0.177850284242 0.714997030293} O8 35 0.0 1
1 {} {0.182625682696 0.174512597729 0.654892381315} H7 36 0.0 1
14 {} {0.347513134768 0.306603441269 0.0634625155417} Si22 37 0.0 1
14 {} {0.348430091572 0.384763310404 0.444330136272} Si23 38 0.0 1
14 {} {0.597682031871 0.306528398112 0.192977377129} Si24 39 0.0 1
14 {} {0.598463794322 0.382749138209 0.317734373698} Si25 40 0.0 1
14 {} {0.355398347809 0.538850324077 0.433203683419} Si26 41 0.0 1
14 {} {0.605281592086 0.536933338789 0.3072576901} Si27 42 0.0 1
14 {} {0.348573834063 0.457774633712 0.0655793371938} Si28 43 0.0 1
14 {} {0.344307442006 0.228728272844 0.441947437905} Si29 44 0.0 1
14 {} {0.59944758934 0.457885166996 0.192431441174} Si30 45 0.0 1
14 {} {0.594227061541 0.228025568353 0.313978232618} Si31 46 0.0 1
8 {} {0.842484889617 0.595725393099 0.516580374234} O9 47 0.0 1
1 {} {0.939313147876 0.620827551148 0.51907405187} H8 48 0.0 1
8 {} {0.613979835253 0.588587023904 0.209826006775} O10 49 0.0 1
1 {} {0.512457551949 0.592788309361 0.151156617856} H9 50 0.0 1
8 {} {0.833266187091 0.177774562583 0.541868268601} O11 51 0.0 1
1 {} {0.432401507771 0.174344269953 0.601890600855} H10 52 0.0 1
8 {} {0.583334735421 0.176342801873 0.215858761661} O12 53 0.0 1
1 {} {0.682196945891 0.172939272869 0.155528762503} H11 54 0.0 1
14 {} {0.347773541002 0.307168677931 0.564244495561} Si32 55 0.0 1
14 {} {0.348387522051 0.382963838854 0.939077756577} Si33 56 0.0 1
14 {} {0.597704098315 0.307365238494 0.69325966754} Si34 57 0.0 1
14 {} {0.598788681584 0.385162228483 0.81262777046} Si35 58 0.0 1
14 {} {0.347466771395 0.536472675202 0.950110501609} Si36 59 0.0 1
14 {} {0.597119162025 0.538880658248 0.824291152528} Si37 60 0.0 1
14 {} {0.349176127597 0.463212159051 0.563658345367} Si38 61 0.0 1
14 {} {0.343954761536 0.22805281415 0.942860759751} Si39 62 0.0 1
14 {} {0.599587385432 0.463529132339 0.692582812699} Si40 63 0.0 1
14 {} {0.594008359199 0.228847416217 0.815185182668} Si41 64 0.0 1
8 {} {0.862003078538 0.58907037457 0.0443333550287} O13 65 0.0 1
1 {} {0.762045307129 0.593036431018 0.104762770616} H12 66 0.0 1
8 {} {0.591472308985 0.594034552094 0.742835239926} O14 67 0.0 1
14 {} {0.604007282538 0.658178304849 0.740691750599} Si42 68 0.0 1
8 {} {0.83335304996 0.176461979447 0.0411114257774} O15 69 0.0 1
1 {} {0.432115834763 0.172974416448 0.101278144466} H13 70 0.0 1
8 {} {0.583217287211 0.177890927294 0.715040950098} O16 71 0.0 1
1 {} {0.682536313486 0.174607278331 0.654894132003} H14 72 0.0 1
7 {} {0.470703147211 0.685157047007 0.633181089965} N 73 0.0 1
1 {} {0.458539037409 0.727541792813 0.640755139014} H16 74 0.0 1
9 {} {0.807732681175 0.672073814965 0.721110445991} F4 75 0.0 1
9 {} {0.389763384548 0.68038076146 0.386903001104} F5 76 0.0 1
9 {} {0.561998110126 0.681015329547 0.874825893015} F3 77 0.0 1
9 {} {0.146018256495 0.670436144177 0.53742153864} F1 78 0.0 1
9 {} {0.422487539581 0.793078159727 0.667235674638} F2 79 0.0 1
9 {} {0.576480046054 0.796439254232 0.568563847411} 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
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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