./neb0_image05.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image05
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.365421963192 0.566270503976 0.412616812065} C1 1 1
14 {} {0.34245756627 0.539800058959 0.523385906923} Si1 2 1
14 {} {0.426942117351 0.576181544253 0.408470447566} Si2 3 1
8 {} {0.355760990852 0.596363717398 0.599389613229} O1 4 1
8 {} {0.287301110738 0.538237174096 0.516058347598} O2 5 1
6 {} {0.361317994229 0.454395198608 0.557898524089} C2 6 1
6 {} {0.456851209046 0.49466648095 0.393583598038} C3 7 1
8 {} {0.440193722611 0.611187374548 0.507239202803} O3 8 1
8 {} {0.439470607837 0.627593084252 0.325062439786} O4 9 1
14 {} {0.237114585989 0.54265472823 0.557303908098} Si3 10 1
7 {} {0.217628069339 0.464410859971 0.59145763458} N1 11 1
14 {} {0.195241719579 0.4561024281 0.698921573541} Si4 12 1
14 {} {0.218125382554 0.396741987209 0.516311772872} Si5 13 1
7 {} {0.212012427034 0.417881199864 0.405873635071} N2 14 1
7 {} {0.144773849984 0.495064224667 0.719144268617} N3 15 1
1 {} {0.355670955552 0.530446963362 0.36025262868} H1 16 1
1 {} {0.350094239854 0.614712354455 0.395464072677} H2 17 1
1 {} {0.385625228504 0.614649037563 0.589402759406} H3 18 1
1 {} {0.3527185347 0.415819084145 0.50847119321} H4 19 1
1 {} {0.345630583923 0.44049828205 0.621604507557} H5 20 1
1 {} {0.397668833502 0.453288774451 0.567930710305} H6 21 1
1 {} {0.4929433838 0.503364321166 0.39085850731} H7 22 1
1 {} {0.447063497349 0.470407111656 0.330621641469} H8 23 1
1 {} {0.450010338816 0.459444695309 0.448187523476} H9 24 1
1 {} {0.47128777521 0.624071659902 0.513138551146} H10 25 1
1 {} {0.471048729381 0.626166179576 0.310034974209} H11 26 1
1 {} {0.235476891379 0.586869330461 0.637622274891} H12 27 1
1 {} {0.208178720106 0.570697389899 0.485650208781} H13 28 1
1 {} {0.188550215564 0.383006414804 0.71319185464} H14 29 1
1 {} {0.226769427616 0.485349017156 0.764931191811} H15 30 1
1 {} {0.261355111104 0.360061882315 0.522214283532} H16 31 1
1 {} {0.180459999925 0.352272697002 0.543012154436} H17 32 1
1 {} {0.239050442362 0.432682755764 0.369965207506} H18 33 1
1 {} {0.184077345897 0.441462385622 0.383923054735} H19 34 1
1 {} {0.143967135831 0.544684490509 0.734079525787} H20 35 1
1 {} {0.116745822089 0.48126474824 0.685719679752} H21 36 1
6 {} {0.626200895074 0.626634887536 0.350399225264} C4 37 1
14 {} {0.582975596624 0.564655097494 0.388030855888} Si6 38 1
14 {} {0.62000593923 0.715064217095 0.386955875837} Si7 39 1
8 {} {0.534214134879 0.604664663883 0.383044194331} O5 40 1
8 {} {0.582195617441 0.500451277346 0.320601145431} O6 41 1
6 {} {0.593058414377 0.532109244798 0.502878298454} C5 42 1
6 {} {0.63761143871 0.731870207492 0.504385854939} C6 43 1
8 {} {0.565127853748 0.730216649649 0.375838368369} O7 44 1
8 {} {0.647124784953 0.764863006147 0.316844632984} O8 45 1
14 {} {0.576150352591 0.439362090534 0.248185323712} Si8 46 1
7 {} {0.588597828478 0.361301783019 0.29130442406} N4 47 1
14 {} {0.545110271963 0.30494158447 0.314594383057} Si9 48 1
14 {} {0.643298136762 0.335826333647 0.316278444093} Si10 49 1
7 {} {0.684246300884 0.381907388804 0.265052782928} N5 50 1
7 {} {0.521208184078 0.261659373478 0.227372299305} N6 51 1
1 {} {0.659842391314 0.608859122242 0.368177173707} H22 52 1
1 {} {0.624804638918 0.627248166229 0.276787334242} H23 53 1
1 {} {0.538684590138 0.653612257328 0.378910084425} H24 54 1
1 {} {0.624974811132 0.505106768284 0.50670650165} H25 55 1
1 {} {0.566611242106 0.49688331743 0.522406471511} H26 56 1
1 {} {0.593772213498 0.572568618137 0.552571439357} H27 57 1
1 {} {0.632233050882 0.784616089293 0.522549382408} H28 58 1
1 {} {0.673158383036 0.720394442075 0.514034093345} H29 59 1
1 {} {0.618478134775 0.701251581885 0.551877275351} H30 60 1
1 {} {0.553947217027 0.775624272051 0.372464886224} H31 61 1
1 {} {0.665113698582 0.800373907671 0.341948958025} H32 62 1
1 {} {0.528569715168 0.437121469454 0.219220826573} H33 63 1
1 {} {0.60537445871 0.455158272027 0.170666181913} H34 64 1
1 {} {0.564942350514 0.254023536791 0.375585006106} H35 65 1
1 {} {0.508191150298 0.342679764933 0.357661779239} H36 66 1
1 {} {0.652568185442 0.341806059806 0.413826730309} H37 67 1
1 {} {0.647088834829 0.264411329259 0.288129362037} H38 68 1
1 {} {0.697744400767 0.42254673098 0.295356353504} H39 69 1
1 {} {0.687255561378 0.3847462688 0.197697305813} H40 70 1
1 {} {0.498829038368 0.284560654764 0.18657453823} H41 71 1
1 {} {0.538605987404 0.226045696101 0.193639608946} H42 72 1
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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@data
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