iterations/neb0_image04_iter21.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_image04
@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 {} {0.35480082423 0.545404702223 0.422461793851} C1 1 1
14 {} {0.335737197907 0.512311668386 0.53348310109} Si1 2 1
14 {} {0.40990130362 0.587831207336 0.418176609785} Si2 3 1
8 {} {0.339053759861 0.572566478931 0.60875049429} O1 4 1
8 {} {0.282863716099 0.49025845825 0.525496136175} O2 5 1
6 {} {0.367414441911 0.436411918221 0.56890093852} C2 6 1
6 {} {0.458937290335 0.530374326929 0.411836857995} C3 7 1
8 {} {0.411633510651 0.631970108883 0.513464094641} O3 8 1
8 {} {0.410275629026 0.63877625866 0.330424387315} O4 9 1
14 {} {0.230485914224 0.495917401252 0.556124316994} Si3 10 1
7 {} {0.210861406356 0.417239415745 0.587573012246} N1 11 1
14 {} {0.174849447849 0.412972377304 0.679468704375} Si4 12 1
14 {} {0.226447026828 0.347226444903 0.52358489158} Si5 13 1
7 {} {0.22768162248 0.359490247115 0.409942636615} N2 14 1
7 {} {0.127311175209 0.461252237495 0.672357857479} N3 15 1
1 {} {0.35438700795 0.504978753193 0.372413517052} H1 16 1
1 {} {0.329842109609 0.582505720832 0.400428964654} H2 17 1
1 {} {0.362802908344 0.604788391023 0.595657206582} H3 18 1
1 {} {0.364074711807 0.395405012542 0.520431265662} H4 19 1
1 {} {0.354744988069 0.418351378728 0.633404283691} H5 20 1
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1 {} {0.490796424873 0.557770908551 0.41126568498} H7 22 1
1 {} {0.457493375884 0.499606717588 0.351034623065} H8 23 1
1 {} {0.459747822761 0.49637699884 0.469363338831} H9 24 1
1 {} {0.436880910899 0.661334078551 0.523588113315} H10 25 1
1 {} {0.438705783799 0.647277327019 0.301745257153} H11 26 1
1 {} {0.224763368926 0.541646927271 0.634071609159} H12 27 1
1 {} {0.205028539308 0.522583178042 0.478394576319} H13 28 1
1 {} {0.162000086495 0.341271639825 0.687653517703} H14 29 1
1 {} {0.197911981231 0.437373859083 0.761343141661} H15 30 1
1 {} {0.272383197434 0.325587360321 0.548493503991} H16 31 1
1 {} {0.193303435528 0.29383223536 0.543963035419} H17 32 1
1 {} {0.254103343022 0.383635158405 0.382123397314} H18 33 1
1 {} {0.19920644801 0.370349688888 0.376047296763} H19 34 1
1 {} {0.127161331513 0.508891094935 0.695993956907} H20 35 1
1 {} {0.10467326931 0.455331739427 0.622523562166} H21 36 1
6 {} {0.587197470486 0.337327463766 0.309414937398} C4 37 1
14 {} {0.58252541277 0.370619433764 0.426476843273} Si6 38 1
14 {} {0.571203531514 0.248254083339 0.291552972717} Si7 39 1
8 {} {0.611215649506 0.321676537063 0.494470971521} O5 40 1
8 {} {0.60500381056 0.445847762565 0.43138680186} O6 41 1
6 {} {0.523332686904 0.379005830798 0.463162332714} C5 42 1
6 {} {0.510322898975 0.237600028478 0.267966384561} C6 43 1
8 {} {0.586485124217 0.209542023556 0.385775789932} O7 44 1
8 {} {0.60089620764 0.211359655964 0.211573575899} O8 45 1
14 {} {0.64873039287 0.49061910347 0.460132929352} Si8 46 1
7 {} {0.633190477276 0.571719196259 0.487136759757} N4 47 1
14 {} {0.63967993091 0.599465215364 0.597580353963} Si9 48 1
14 {} {0.609300497983 0.625387183022 0.408148073318} Si10 49 1
7 {} {0.620465367301 0.605904574326 0.298663447309} N5 50 1
7 {} {0.692529775486 0.619395891709 0.634161788772} N6 51 1
1 {} {0.567752003129 0.369068903104 0.26348098744} H22 52 1
1 {} {0.622514206334 0.342438040721 0.289813189555} H23 53 1
1 {} {0.609505025249 0.274581333431 0.476955941598} H24 54 1
1 {} {0.504390894436 0.411821872758 0.418295173825} H25 55 1
1 {} {0.521960593159 0.400858067187 0.53051418392} H26 56 1
1 {} {0.506422755938 0.330186468059 0.465544591233} H27 57 1
1 {} {0.50103646266 0.184468612335 0.263324480063} H28 58 1
1 {} {0.501032301545 0.261712618618 0.204592978755} H29 59 1
1 {} {0.489894400661 0.260425004017 0.320742512543} H30 60 1
1 {} {0.589249945969 0.161215620378 0.383483874563} H31 61 1
1 {} {0.587701006172 0.207225599235 0.152870726059} H32 62 1
1 {} {0.670765153637 0.461955033726 0.540719740751} H33 63 1
1 {} {0.680432881347 0.490316179529 0.383387333488} H34 64 1
1 {} {0.612191379818 0.661476343523 0.603986418756} H35 65 1
1 {} {0.623353331249 0.546454682846 0.658976830269} H36 66 1
1 {} {0.559508882751 0.624729614498 0.41569895442} H37 67 1
1 {} {0.626307961597 0.694283305361 0.426010535819} H38 68 1
1 {} {0.603998149309 0.56778362722 0.268369526422} H39 69 1
1 {} {0.651998653403 0.609695915548 0.274227452663} H40 70 1
1 {} {0.713863452271 0.582040796231 0.651664218184} H41 71 1
1 {} {0.709489880436 0.658361313153 0.606678243615} H42 72 1
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