| Multiplicity | Embedded Cluster | Isolated Cluster | ||||
| Ba4Fe5As8 | Energy (a.u.) | S2 (ħ2) | Energy (a.u.) | S2 (ħ2) | ||
| 2 | −24,310.14749 | 0.75 (0.75) | −24,292.584548 | 0.75 (0.75) | ||
| 4 | −24,310.14388 | 3.75 (3.75) | −24,292.564423 | 3.75 (3.77) | ||
| 6 | −24,310.20111 | 8.75 (8.75) | −24,292.618489 | 8.75 (8.82) | ||
| 8 | −24,310.10686 | 15.75 (15.75) | −24,292.715159 | 15.75 (15.76) | ||
| 10 |
|
| −24,292.675436 | 24.75 (24.76) | ||
| Ba4Fe4RhAs8 |
|
| ||||
| 1 | −24,141.44594 | 0 (0.00) | −23,140.426635 | 0 (0) | ||
| 3 | −24,141.42368 | 2 (2.00) | −23,139.851233 | 2 (2.00) | ||
| 5 | −24,141.30910 | 6 (6.06) | −23,139.941032 | 6 (6.08) | ||
| 7 | −24,141.27509 | 12 (12.01) | −23,139.917454 | 12 (12.06) | ||
| Ba4Fe4PdAs8 |
| |||||
| 2 | −23,174.63554 | 0.75 (2.93) | −23,157.175340 | 0.75 (1.07) | ||
| 4 | −23,174.61090 | 3.75 (3.76) | −23,157.088309 | 3.75 (12.13) | ||
| 6 | −23,174.58909 | 8.75 (8.76) | −23,157.208473 | 8.75 (8.77) | ||
| 8 | −23,174.52517 | 15.75 (15.76) | −23,157.117429 | 15.75 (15.87) | ||