| | Bulk modulus (Kbar) | Lattice constant (Å) | | Calculated | Expt. (0 K/298 K) | Previous (0 K/298 K) | Calculated | Expt. | Previous |
| | 3475.766 | 3140/3110 [25] | 3070/3030 [26]/3450 [27] | 3.126 | 3.165 [25] | 3.172 (GGA) [25] | | | | 3200 [28]/2970 [4]/3450 [5] | | | 3.126 (LDA) [25] | | | | | | | 3.162 [4]/3.149 [5]/ | | | | | | | 3.164 [6]/3.20 [28] | | | | | | | 3.232 [29]/3.07 [30] |
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