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Srisai Nachuri

Specifying Lattice Parameters

How do I key in the following Lattice Parameters:

  • a 3.767 Å
  • b 6.435 Å
  • c 6.616 Å

 

  • α 106.182°
  • β 90.000°
  • γ 107.018°

For DFT calculations TiO2 with the following Fractional Coordinates

12
Ti 0.195287  0.390573  0.283762
Ti 0.900071  0.800143  0.289602
Ti 0.804713  0.609427  0.716238
Ti 0.099929  0.199857  0.710398
O  0.941648  0.883296  0.630021
O  0.361932  0.723863  0.293397
O  0.867189  0.734378  0.995291
O  0.058352  0.116704  0.369979
O  0.263489  0.526978  0.652500
O  0.132811  0.265622  0.004709
O  0.736511  0.473022  0.347500
O  0.638068  0.276137  0.706603

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