./iterations/neb0_image04_iter2_CONTCAR output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
No title
1.00000000000000
30.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 15.0000000000000000
C Si O N H
6 10 8 6 42
Direct
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0.5359340799999970 0.6538341299999999 0.3771647599999994
0.6271371899999991 0.5106163800000019 0.5050889199999986
0.5689285300000009 0.5016352000000026 0.5227402399999974
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0.6996576000000019 0.4278357199999974 0.2949254299999993
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0.5407345699999979 0.2313437299999990 0.1932087599999974
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