iterations/neb0_image07_iter2.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.360313162421 0.531001277207 0.423228607672} C1 1 1
14 {} {0.341274676409 0.497998501823 0.534285500638} Si1 2 1
14 {} {0.415553454882 0.573123581759 0.419040731997} Si2 3 1
8 {} {0.344515527103 0.558270955616 0.609550006605} O1 4 1
8 {} {0.28835620561 0.476010758337 0.526349093238} O2 5 1
6 {} {0.3729102618 0.422033130583 0.569679201337} C2 6 1
6 {} {0.464610740015 0.515545729325 0.412770293245} C3 7 1
8 {} {0.417151900091 0.617539305086 0.514139799585} O3 8 1
8 {} {0.415873860262 0.624007479668 0.331255531803} O4 9 1
14 {} {0.236025095668 0.481623289619 0.556958131821} Si3 10 1
7 {} {0.216375423791 0.402903598183 0.588390571143} N1 11 1
14 {} {0.18033915731 0.398548955326 0.680234091207} Si4 12 1
14 {} {0.231980228624 0.332892181573 0.52445445889} Si5 13 1
7 {} {0.233198731553 0.345258090451 0.410838417238} N2 14 1
7 {} {0.132832601425 0.446883591681 0.673054129815} N3 15 1
1 {} {0.359864344518 0.490568612429 0.37319496272} H1 16 1
1 {} {0.335380436654 0.568173704569 0.401229868859} H2 17 1
1 {} {0.368302536188 0.59040386934 0.596493983163} H3 18 1
1 {} {0.369589373997 0.381035296347 0.521180972955} H4 19 1
1 {} {0.360235574499 0.403976491073 0.634182816628} H5 20 1
1 {} {0.408622339024 0.433010527376 0.577972467842} H6 21 1
1 {} {0.496405212437 0.543166597968 0.411994651301} H7 22 1
1 {} {0.463195978573 0.484932622914 0.351794857908} H8 23 1
1 {} {0.465580700892 0.481378092138 0.470193488182} H9 24 1
1 {} {0.442409665287 0.64684517816 0.524426134137} H10 25 1
1 {} {0.444216940689 0.632816870833 0.302486499633} H11 26 1
1 {} {0.230236783442 0.527268587675 0.634972200419} H12 27 1
1 {} {0.210500433775 0.508167346968 0.479260843951} H13 28 1
1 {} {0.167447389474 0.326852565117 0.688368187641} H14 29 1
1 {} {0.20337479219 0.422887181539 0.762135980113} H15 30 1
1 {} {0.277905799312 0.311202987527 0.549364347231} H16 31 1
1 {} {0.198845980832 0.279473922961 0.54472946935} H17 32 1
1 {} {0.259631725781 0.369259632322 0.382899061831} H18 33 1
1 {} {0.204723418828 0.355923644576 0.376831815372} H19 34 1
1 {} {0.132634617788 0.494469451097 0.696835531612} H20 35 1
1 {} {0.110159001846 0.440948397541 0.623290030887} H21 36 1
6 {} {0.581649049219 0.351657702207 0.308636530281} C4 37 1
14 {} {0.57686985948 0.385220100333 0.425623272154} Si6 38 1
14 {} {0.565697870375 0.262570329145 0.290727188158} Si7 39 1
8 {} {0.605500445434 0.336153402761 0.493643560344} O5 40 1
8 {} {0.599520941804 0.46026550269 0.430642332892} O6 41 1
6 {} {0.517625035225 0.393907609267 0.462241839256} C5 42 1
6 {} {0.504795709952 0.251966743755 0.267087640382} C6 43 1
8 {} {0.580979118111 0.223939749274 0.384998971609} O7 44 1
8 {} {0.59541551936 0.225574744089 0.210839024025} O8 45 1
14 {} {0.643250341849 0.505109143431 0.45929567819} Si8 46 1
7 {} {0.627753468873 0.586191879914 0.486361585202} N4 47 1
14 {} {0.634009629263 0.613742241766 0.596678741307} Si9 48 1
14 {} {0.60386991722 0.639846292286 0.406901924987} Si10 49 1
7 {} {0.614860316372 0.620801698815 0.297306597892} N5 50 1
7 {} {0.687024059705 0.63355261832 0.632829618541} N6 51 1
1 {} {0.562233391732 0.383425466219 0.262693605433} H22 52 1
1 {} {0.61697620062 0.356803106133 0.289046840686} H23 53 1
1 {} {0.603947527736 0.289013697434 0.476160969993} H24 54 1
1 {} {0.49851851801 0.42686916372 0.417704411963} H25 55 1
1 {} {0.51640257781 0.415405536668 0.529769324779} H26 56 1
1 {} {0.500830964121 0.345014294724 0.464635478215} H27 57 1
1 {} {0.495458977174 0.198863390159 0.262431171025} H28 58 1
1 {} {0.495565259684 0.276149105265 0.203711494492} H29 59 1
1 {} {0.484373304795 0.27489532561 0.319815007259} H30 60 1
1 {} {0.58363628251 0.175592942064 0.382752551314} H31 61 1
1 {} {0.582206690431 0.221563190321 0.152118457143} H32 62 1
1 {} {0.665255844208 0.476296433095 0.539938386587} H33 63 1
1 {} {0.674982513537 0.504682232894 0.382650012441} H34 64 1
1 {} {0.606730498641 0.675998598176 0.603476610656} H35 65 1
1 {} {0.617875957002 0.560825839698 0.658703693131} H36 66 1
1 {} {0.554133697767 0.63893137269 0.41506667282} H37 67 1
1 {} {0.620798705817 0.708621513275 0.425589945453} H38 68 1
1 {} {0.598604540148 0.582055659871 0.267791137766} H39 69 1
1 {} {0.646542197803 0.624112650344 0.273497397498} H40 70 1
1 {} {0.708392177464 0.596399234025 0.650885103662} H41 71 1
1 {} {0.703970785611 0.672705812356 0.605766794384} H42 72 1
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