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. 2020 Mar 13;32(7):3245–3253. doi: 10.1021/acs.chemmater.0c00453

Table 1. Calculated Lattice Parameters of GeSe, with Percentage Differences from the Experimental Lattice Parameters Obtained in This Work from Refinement of the Experimental XRD Data Collected at 250.7 K.

  a (Å) b (Å) c (Å)
PBE+D3 3.884 4.486 11.014
  +1.265% +2.061% +1.671%
HSE06+D3 3.811 4.451 10.950
  –0.64% +3.31% +1.08%