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adf:cu111ofqetutorial
103

Cu       1.90968922       7.48835763      -6.22216219
Cu       0.63336148       9.69902212      -6.22216219
Cu       5.73867244       0.85636415      -6.22216219
Cu       4.46234470       3.06702864      -6.22216219
Cu       5.73867244       5.27769313       0.03054123
Cu       4.46234470       7.48835763       0.03054123
Cu       3.18601696       9.69902212       0.03054123
Cu       8.29132792       0.85636415       0.03054123
Cu       7.01500018       3.06702864       0.03054123
Cu       8.29132792       5.27769313       0.03054123
Cu       7.01500018       7.48835763       0.03054123
Cu       5.73867244       9.69902212       0.03054123
Cu      10.84398340       0.85636415       0.03054123
Cu       9.56765566       3.06702864       0.03054123
Cu      -1.91929400       5.27769313       0.03054123
Cu      -3.19562174       7.48835763       0.03054123
Cu      -4.47194948       9.69902212       0.03054123
Cu       0.63336148       0.85636415       0.03054123
Cu      -0.64296626       3.06702864       0.03054123
Cu       0.63336148       5.27769313       0.03054123
Cu      -0.64296626       7.48835763       0.03054123
Cu      -1.91929400       9.69902212       0.03054123
Cu       3.18601696       0.85636415       0.03054123
Cu       1.90968922       3.06702864       0.03054123
Cu       3.18601696       5.27769313       0.03054123
Cu       1.90968922       7.48835763       0.03054123
Cu       0.63336148       9.69902212       0.03054123
Cu       5.73867244       0.85636415       0.03054123
Cu       4.46234470       3.06702864       0.03054123
Cu       5.73867244       6.75146946      -2.05369325
Cu       4.46234470       8.96213396      -2.05369325
Cu       9.56765566       0.11947598      -2.05369325
Cu       8.29132792       2.33014048      -2.05369325
Cu       7.01500018       4.54080497      -2.05369325
Cu       8.29132792       6.75146946      -2.05369325
Cu       7.01500018       8.96213396      -2.05369325
Cu      12.12031114       0.11947598      -2.05369325
Cu      10.84398340       2.33014048      -2.05369325
Cu       9.56765566       4.54080497      -2.05369325
Cu      -1.91929400       6.75146946      -2.05369325
Cu      -3.19562174       8.96213396      -2.05369325
Cu       1.90968922       0.11947598      -2.05369325
Cu       0.63336148       2.33014048      -2.05369325
Cu      -0.64296626       4.54080497      -2.05369325
Cu       0.63336148       6.75146946      -2.05369325
Cu      -0.64296626       8.96213396      -2.05369325
Cu       4.46234470       0.11947598      -2.05369325
Cu       3.18601696       2.33014048      -2.05369325
Cu       1.90968922       4.54080497      -2.05369325
Cu       3.18601696       6.75146946      -2.05369325
Cu       1.90968922       8.96213396      -2.05369325
Cu       7.01500018       0.11947598      -2.05369325
Cu       5.73867244       2.33014048      -2.05369325
Cu       4.46234470       4.54080497      -2.05369325
Cu       7.01500018       6.01458130      -4.13792772
Cu       5.73867244       8.22524579      -4.13792772
Cu       4.46234470      10.43591028      -4.13792772
Cu       9.56765566       1.59325231      -4.13792772
Cu       8.29132792       3.80391681      -4.13792772
Cu      -3.19562174       6.01458130      -4.13792772
Cu      -4.47194948       8.22524579      -4.13792772
Cu      -5.74827722      10.43591028      -4.13792772
Cu      -0.64296626       1.59325231      -4.13792772
Cu      -1.91929400       3.80391681      -4.13792772
Cu      -0.64296626       6.01458130      -4.13792772
Cu      -1.91929400       8.22524579      -4.13792772
Cu      -3.19562174      10.43591028      -4.13792772
Cu       1.90968922       1.59325231      -4.13792772
Cu       0.63336148       3.80391681      -4.13792772
Cu       1.90968922       6.01458130      -4.13792772
Cu       0.63336148       8.22524579      -4.13792772
Cu      -0.64296626      10.43591028      -4.13792772
Cu       4.46234470       1.59325231      -4.13792772
Cu       3.18601696       3.80391681      -4.13792772
Cu       4.46234470       6.01458130      -4.13792772
Cu       3.18601696       8.22524579      -4.13792772
Cu       1.90968922      10.43591028      -4.13792772
Cu       7.01500018       1.59325231      -4.13792772
Cu       5.73867244       3.80391681      -4.13792772
Cu       5.73867244       5.27769313      -6.22216219
Cu       4.46234470       7.48835763      -6.22216219
Cu       3.18601696       9.69902212      -6.22216219
Cu       8.29132792       0.85636415      -6.22216219
Cu       7.01500018       3.06702864      -6.22216219
Cu       8.29132792       5.27769313      -6.22216219
Cu       7.01500018       7.48835763      -6.22216219
Cu       5.73867244       9.69902212      -6.22216219
Cu      10.84398340       0.85636415      -6.22216219
Cu       9.56765566       3.06702864      -6.22216219
Cu      -1.91929400       5.27769313      -6.22216219
Cu      -3.19562174       7.48835763      -6.22216219
Cu      -4.47194948       9.69902212      -6.22216219
Cu       0.63336148       0.85636415      -6.22216219
Cu      -0.64296626       3.06702864      -6.22216219
Cu       0.63336148       5.27769313      -6.22216219
Cu      -0.64296626       7.48835763      -6.22216219
Cu      -1.91929400       9.69902212      -6.22216219
Cu       3.18601696       0.85636415      -6.22216219
Cu       1.90968922       3.06702864      -6.22216219
Cu       3.18601696       5.27769313      -6.22216219
O       4.98229593       4.31910091       5.06906402
H       5.27693539       5.09333384       5.55419385
H       4.62226651       3.67472503       5.68287062
VEC1      12.76327740       0.00000000       0.00000000 
VEC2      -6.38163870      11.05332246       0.00000000 
adf/cu111ofqetutorial.txt · 最后更改: 2024/02/08 17:28 由 liu.jun

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