Table 1. Elastic Constants in GPa Calculated for Zeolites MFI and α-Quartz and IRMOF Series Calculated Using RASPA with the Born and Relaxation Contribution of the Elastic Constants of IRMOF-1 Given in the Last Two Rows.
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MFI | 97.71 | 88.99 | 79.36 | 28.65 | 26.27 | 23.09 | 12.09 | 26.49 | –2.15 | 25.44 | –7.93 | –5.78 | –0.78 |
| α-quartz | 94.55 | 94.55 | 116.04 | 49.97 | 49.97 | 38.06 | 18.43 | 19.67 | –14.48 | 19.67 | 14.48 | –14.48 | |
| IRMOF-16 | 12.11 | 12.11 | 12.11 | 0.1 | 0.1 | 0.1 | 3.38 | 3.38 | 3.38 | ||||
| IRMOF-10 | 15.97 | 15.97 | 15.97 | 0.15 | 0.15 | 0.15 | 3.93 | 3.93 | 3.93 | ||||
| IRMOF-1 | 29.3 | 29.3 | 29.3 | 0.985 | 0.985 | 0.985 | 11.91 | 11.91 | 11.91 | ||||
| -Born | 71.87 | 71.87 | 71.87 | 27.81 | 27.81 | 27.81 | 20.91 | 20.91 | 20.91 | ||||
| -Relax | 42.57 | 42.57 | 42.57 | 26.83 | 26.83 | 26.83 | 9.0 | 9.0 | 9.0 |