- Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
- orbitals : spd (Löwdin)
- Autor : Daniel.G.Trabada
- method : charge_Fes175600p000600Ip000000000d550600 automatic generation
- cristal = bcc
- E_min = -572.87
- a_min = 2.762 angs
- Bulk modulus = 264 GPa
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