Table 3. Occupancy rates for POSs from DFT and the NN at different temperatures (1000, 1500 and 2000 K), and also from three experimental samples.
| B13 | B16 | B17 | B18 | B19 | B20 | Res b | |
| NN-1000 | 68.3 | 29.4 | 15.0 | 15.0 | 1.5 | 1.2 | 0.5 |
| NN-1500 | 71.8 | 23.3 | 11.6 | 11.5 | 4.6 | 2.3 | 2.0 |
| NN-2000 | 74.1 | 20.2 | 9.1 | 9.1 | 6.8 | 2.4 | 3.2 |
| DFT-1000 | 70.1 | 26.8 | 13.2 | 13.2 | 1.6 | 2.4 | 0.6 |
| DFT-1500 | 73.2 | 22.8 | 10.1 | 10.1 | 4.6 | 2.8 | 2.3 |
| DFT-2000 | 75.0 | 20.7 | 8.1 | 8.1 | 6.7 | 2.7 | 3.7 |
| MG179 a | 73.0 | 28.4 | 9.7 | 7.4 | 7.0 | 2.5 | 3.2 |
| EP a | 74.5 | 27.2 | 8.5 | 6.6 | 6.8 | 3.2 | 2.1 |
| MG57 a | 77.7 | 25.8 | 3.2 | 5.8 | 7.2 | 0 | 3.9 |
aExperimental data from ref. 44.
bResidual atoms with unknown location.