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| NH4V3O8 | a (Å) | b (Å) | c (Å) | α (deg) | β (deg) | γ (deg) |
|---|---|---|---|---|---|---|
| GGA | 4.92066 | 8.28296 | 7.62480 | 90.000 | 94.8493 | 90.000 |
| GGA + U | 5.09855 | 8.58216 | 7.85297 | 90.000 | 96.4311 | 90.000 |
| HSE06 | 4.87999 | 8.10927 | 7.48049 | 90.000 | 93.4884 | 90.000 |
| experiment8 | 4.993(7) | 8.423(1) | 7.849(1) | 90.000 | 96.426(3) | 90.000 |
| experiment9 | 4.975(8) | 8.413(14) | 7.855(6) | 90.000 | 96.39(6) | 90.000 |
