./iterations/neb0_image06_iter1.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_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.36753613111 0.570562651988 0.412098980692} C1 1 1
14 {} {0.344249765394 0.543911071569 0.52278953798} Si1 2 1
14 {} {0.429183418883 0.581375772326 0.407682270335} Si2 3 1
8 {} {0.357396019478 0.600657547735 0.598796908478} O1 4 1
8 {} {0.289251772003 0.542026704975 0.515849733933} O2 5 1
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8 {} {0.442127448806 0.616384455139 0.50654141845} O3 8 1
8 {} {0.442219985734 0.632734823113 0.324570492905} O4 9 1
14 {} {0.238867903975 0.546643109332 0.557068426369} Si3 10 1
7 {} {0.21915556069 0.468548164685 0.59121604927} N1 11 1
14 {} {0.196702379942 0.460264065663 0.698670053542} Si4 12 1
14 {} {0.219719880937 0.400850029381 0.516183801473} Si5 13 1
7 {} {0.213660567788 0.422275477224 0.405839786893} N2 14 1
7 {} {0.14627593125 0.499312837975 0.718739502458} N3 15 1
1 {} {0.357521211753 0.53481431948 0.359777584538} H1 16 1
1 {} {0.351904444247 0.618916752504 0.395084511077} H2 17 1
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1 {} {0.450841042687 0.476900133128 0.32999930623} H8 23 1
1 {} {0.454308945175 0.465607736733 0.447495563486} H9 24 1
1 {} {0.472875257862 0.630994208965 0.512772175652} H10 25 1
1 {} {0.474192465903 0.635591051252 0.313218181034} H11 26 1
1 {} {0.237119125293 0.590857517069 0.637326039519} H12 27 1
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1 {} {0.263030773264 0.364362482202 0.521996895972} H16 31 1
1 {} {0.182146622722 0.356166382975 0.542748452556} H17 32 1
1 {} {0.240653124005 0.436705457783 0.369662095065} H18 33 1
1 {} {0.185621325344 0.445438812773 0.383524404753} H19 34 1
1 {} {0.145495804035 0.548899655927 0.733840157979} H20 35 1
1 {} {0.118227041616 0.485571746386 0.685254996836} H21 36 1
6 {} {0.623281685534 0.622119821419 0.350909457969} C4 37 1
14 {} {0.580195811977 0.559600588809 0.388305157908} Si6 38 1
14 {} {0.617638859552 0.710594188371 0.387382298076} Si7 39 1
8 {} {0.529915372996 0.595237987761 0.382892851984} O5 40 1
8 {} {0.580964202661 0.495114683157 0.321208650996} O6 41 1
6 {} {0.5912444138 0.527643782286 0.503198896631} C5 42 1
6 {} {0.63578788641 0.727657637712 0.504605516981} C6 43 1
8 {} {0.562785782326 0.725433057747 0.37584203789} O7 44 1
8 {} {0.645495989657 0.759902734115 0.31757471842} O8 45 1
14 {} {0.574563226066 0.434712935474 0.248301216582} Si8 46 1
7 {} {0.587057949994 0.356652704781 0.291288465939} N4 47 1
14 {} {0.543443526833 0.300313774516 0.314713204256} Si9 48 1
14 {} {0.641603138163 0.331302816203 0.316517003644} Si10 49 1
7 {} {0.68270870747 0.37739920044 0.265430113017} N5 50 1
7 {} {0.519421691657 0.257140465372 0.227904262166} N6 51 1
1 {} {0.656698401459 0.603776324872 0.369689457355} H22 52 1
1 {} {0.622547374385 0.622908796902 0.277233448261} H23 53 1
1 {} {0.532156442733 0.644289026104 0.377947919885} H24 54 1
1 {} {0.623363942804 0.501073334434 0.505874277459} H25 55 1
1 {} {0.565155373021 0.492092264836 0.523525465023} H26 56 1
1 {} {0.592167493274 0.568155776321 0.552802286792} H27 57 1
1 {} {0.630529100239 0.780430440396 0.522782788419} H28 58 1
1 {} {0.671381288424 0.716261533496 0.513983644617} H29 59 1
1 {} {0.616811545171 0.697103443199 0.552364665384} H30 60 1
1 {} {0.552357899321 0.771296873429 0.372994280731} H31 61 1
1 {} {0.663321811613 0.795669916134 0.342676335327} H32 62 1
1 {} {0.526908902812 0.432829148759 0.219564648799} H33 63 1
1 {} {0.603769301607 0.450799928935 0.170780787023} H34 64 1
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1 {} {0.650900520647 0.337354498606 0.41402725328} H37 67 1
1 {} {0.64538831716 0.259874664245 0.288462067426} H38 68 1
1 {} {0.695883700957 0.418293089604 0.295710518954} H39 69 1
1 {} {0.6856537405 0.380467840615 0.198056968088} H40 70 1
1 {} {0.497366917437 0.280560368122 0.186905935897} H41 71 1
1 {} {0.536961280604 0.221801588133 0.193994816647} H42 72 1
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