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. 2017 Jun 29;13(8):3722–3730. doi: 10.1021/acs.jctc.7b00310

Table 2. Elastic Constants in Voigt Notation in GPa for MIL-47(V) with Various Step Sizes δ in Å and Displacements Na.

N δ Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic Inline graphic λ1 λ6
2 0.005 45.11 85.16 34.58 46.26 7.24 10.80 24.14 16.00 49.11 4.59 125.52
  0.015 40.93 83.45 29.41 43.84 9.43 11.04 19.95 12.00 48.19 1.18 118.65
  0.020 39.90 80.61 27.33 43.45 7.05 7.22 19.00 10.49 47.04 –0.09 114.36
4 0.005 41.80 83.49 32.90 46.48 0.98 10.76 22.47 14.44 47.58 0.98 121.07
  0.015 38.13 82.86 29.70 43.72 9.89 11.42 18.74 11.43 48.10 1.32 117.32
  0.020 37.54 79.43 26.30 43.91 6.80 4.39 17.72 9.07 46.03 –0.31 111.36
a

The smallest and largest eigenvalues are denoted λ1 and λ6, respectively, with negative eigenvalues denoted in bold.