MP has 60 SiO2 polymorphs with calculated permittivity. All of them with ε_poly between 3 to 12 which mostly matches the experimental reports of 3.6 to 4.2. However mp-557118 is highly anomalous, reporting a polycrystalline dielectric constant ε_poly of 405.6. Seems like a DFPT calc gone wrong?
Thanks for the report, we’ll investigate!
These ones also look suspicious:
| formula | diel_elec | diel_total | diel_ionic | |
|---|---|---|---|---|
| mp-1029815 | KMoN2 | -559.03 | -489.71 | 69.32 |
| mp-754530 | V4O3F5 | -64.84 | 1190.50 | 1255.34 |
| mp-1029689 | Ca2MoN3 | -127.55 | -74.32 | 53.23 |
| mp-540912 | As3Ir | -31279.23 | -30306.96 | 972.27 |