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adf:znooptimizedbydftb
4
O2Zn2 optimized with DFTB in AMS.
Zn       1.64483022629693       0.94964317652279       0.00064920490187
Zn       1.64483022629108      -0.94964317650531       2.68804611338770
O        1.64483022629670       0.94964317652865       2.01489847647198
O        1.64483022629084      -0.94964317649945       4.70229538495781
VEC1       1.64483022628585      -2.84892951942711      -0.00000000000866
VEC2       1.64483022630247       2.84892951943670       0.00000000000826
VEC3      -0.00000000000063       0.00000000001572       5.37479381698294
adf/znooptimizedbydftb.txt · 最后更改: 2024/02/08 16:40 由 liu.jun

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