./iterations/neb0_image02_iter59.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848339732685 0.307031169863 0.0632075903807} Si1 1 0.0 1
14 {} {0.848504273744 0.385235056311 0.444847981462} Si2 2 0.0 1
14 {} {0.0982351347041 0.306953287944 0.193189230246} Si3 3 0.0 1
14 {} {0.0982742679905 0.383227243213 0.318088860229} Si4 4 0.0 1
14 {} {0.854854876794 0.54087121981 0.435876265755} Si5 5 0.0 1
14 {} {0.102681620183 0.537164753467 0.307751557231} Si6 6 0.0 1
14 {} {0.850810550068 0.458549736244 0.0647035879006} Si7 7 0.0 1
14 {} {0.844843735424 0.229155340735 0.442089920041} Si8 8 0.0 1
14 {} {0.0992115101398 0.458317166317 0.192975526217} Si9 9 0.0 1
14 {} {0.0947624806354 0.22842209505 0.314198914787} Si10 10 0.0 1
8 {} {0.355400064862 0.592128941869 0.520144771629} O1 11 0.0 1
14 {} {0.336448388602 0.656043075743 0.525759259864} Si11 12 0.0 1
8 {} {0.111230520697 0.589702814768 0.21248690825} O2 13 0.0 1
1 {} {0.0115690091323 0.593246362824 0.152075272731} H1 14 0.0 1
8 {} {0.334011430391 0.177823029031 0.541301203181} O3 15 0.0 1
1 {} {0.93311588015 0.17470165666 0.60173108295} H2 16 0.0 1
8 {} {0.0837719722371 0.176745892952 0.216045495902} O4 17 0.0 1
1 {} {0.182717037938 0.17329912239 0.155810230567} H3 18 0.0 1
14 {} {0.84863033139 0.307594400675 0.564550077731} Si12 19 0.0 1
14 {} {0.849343495616 0.383629339366 0.939014644218} Si13 20 0.0 1
14 {} {0.0987686157315 0.307988902616 0.693518606739} Si14 21 0.0 1
14 {} {0.0992148505306 0.386059074766 0.81216762905} Si15 22 0.0 1
14 {} {0.8511715532 0.537308671061 0.949143475017} Si16 23 0.0 1
14 {} {0.101019292486 0.541253360206 0.823738698846} Si17 24 0.0 1
14 {} {0.850084897411 0.463994322836 0.562937848791} Si18 25 0.0 1
14 {} {0.844843055696 0.228373868891 0.942578539531} Si19 26 0.0 1
14 {} {0.0988148026572 0.464779312883 0.693251715983} Si20 27 0.0 1
14 {} {0.0949737702183 0.22922660144 0.814935610076} Si21 28 0.0 1
8 {} {0.361964690644 0.588757679795 0.0466535890321} O5 29 0.0 1
1 {} {0.262043023126 0.593533892668 0.10628092467} H4 30 0.0 1
8 {} {0.120001356975 0.597786138965 0.748812832488} O6 31 0.0 1
1 {} {0.0206623618864 0.621824551076 0.738887580322} H5 32 0.0 1
8 {} {0.333888509941 0.176734483659 0.0410390024518} O7 33 0.0 1
1 {} {0.932862406843 0.173382865728 0.101264791534} H6 34 0.0 1
8 {} {0.0840655394148 0.178273210687 0.714772949198} O8 35 0.0 1
1 {} {0.183372722758 0.174850944921 0.654669830643} H7 36 0.0 1
14 {} {0.34809937732 0.306912576025 0.0632368996614} Si22 37 0.0 1
14 {} {0.348516421252 0.385050852863 0.444458541078} Si23 38 0.0 1
14 {} {0.598206947748 0.306956125646 0.193049617134} Si24 39 0.0 1
14 {} {0.598730589643 0.383337293173 0.317810175791} Si25 40 0.0 1
14 {} {0.354446343373 0.538590879963 0.4323693784} Si26 41 0.0 1
14 {} {0.606559756031 0.537511942461 0.307807846811} Si27 42 0.0 1
14 {} {0.34961359279 0.457962981915 0.0668000074301} Si28 43 0.0 1
14 {} {0.344814293785 0.229076780835 0.4420144161} Si29 44 0.0 1
14 {} {0.601483608089 0.458518896858 0.192437718011} Si30 45 0.0 1
14 {} {0.594779853433 0.228454207938 0.314174610837} Si31 46 0.0 1
8 {} {0.84821779137 0.594581563009 0.522545482502} O9 47 0.0 1
1 {} {0.94069072682 0.621396013215 0.518287667121} H8 48 0.0 1
8 {} {0.613944222681 0.589684164115 0.211645633914} O10 49 0.0 1
1 {} {0.512785086785 0.593408701204 0.152395828316} H9 50 0.0 1
8 {} {0.833873722933 0.177952987963 0.541529225355} O11 51 0.0 1
1 {} {0.433191164113 0.17450960208 0.601511097836} H10 52 0.0 1
8 {} {0.58394374305 0.176773811022 0.216020974905} O12 53 0.0 1
1 {} {0.682866423103 0.17337839681 0.155750278982} H11 54 0.0 1
14 {} {0.348539040735 0.307556010248 0.56423077398} Si32 55 0.0 1
14 {} {0.348903838361 0.383488951322 0.939313816819} Si33 56 0.0 1
14 {} {0.598453782368 0.307695722771 0.693368595186} Si34 57 0.0 1
14 {} {0.599101088583 0.385455389769 0.812475247088} Si35 58 0.0 1
14 {} {0.348930623492 0.536410844587 0.951488718276} Si36 59 0.0 1
14 {} {0.598273435169 0.538255901675 0.825745087299} Si37 60 0.0 1
14 {} {0.348700848057 0.463245730095 0.56370241761} Si38 61 0.0 1
14 {} {0.344845320413 0.22832260198 0.942685517938} Si39 62 0.0 1
14 {} {0.599555714094 0.463543149872 0.69221083353} Si40 63 0.0 1
14 {} {0.594778659866 0.229127063289 0.814920422151} Si41 64 0.0 1
8 {} {0.861537215292 0.589793035265 0.0443828496929} O13 65 0.0 1
1 {} {0.761675576233 0.593770162099 0.104706069214} H12 66 0.0 1
8 {} {0.593672829932 0.593377486177 0.744408719686} O14 67 0.0 1
14 {} {0.599068556181 0.657655233658 0.743312938092} Si42 68 0.0 1
8 {} {0.833945866207 0.176788365313 0.0409744789986} O15 69 0.0 1
1 {} {0.432814416957 0.173340288436 0.101310711813} H13 70 0.0 1
8 {} {0.583945876152 0.178138284235 0.714903271262} O16 71 0.0 1
1 {} {0.683244808364 0.174822873642 0.654755729867} H14 72 0.0 1
7 {} {0.45872657831 0.682716706701 0.638897612766} N 73 0.0 1
1 {} {0.45165103993 0.723926427776 0.6422865742} H16 74 0.0 1
9 {} {0.800148209154 0.673721436407 0.71995041248} F4 75 0.0 1
9 {} {0.376819900144 0.680617188995 0.39287219729} F5 76 0.0 1
9 {} {0.560679553257 0.679989542365 0.878889052375} F3 77 0.0 1
9 {} {0.130158836602 0.668173555724 0.541381844037} F1 78 0.0 1
9 {} {0.443135949977 0.792229900989 0.651812827194} F2 79 0.0 1
9 {} {0.575463600768 0.784245084067 0.534917247812} 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
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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