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4h

MAE Testing III 1

Latest MAE testing with the new and improved first-principles DFT calculator running the total energy difference method.


Fe4Co4N2 SG #6

.cif file

Crystal structure for Fe4Co4N2 | Space group: 6 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 10 | Generated: 2025-09-19 12:59:04

2mo
json
{
  "method": "total_energy",
  "total_energies": {
    "001": -30850.65760575635,
    "100": -30850.65762960287,
    "010": -30850.65670805418
  },
  "easy_axis": "100",
  "hard_axis": "010",
  "mae_ev": 0.0009215486898028757,
  "mae_mev_per_atom": 0.09215486898028757,
  "mae_mj_per_m3": 1.4520699748831922,
  "n_atoms": 10,
  "volume_angstrom3": 101.6813103662069,
  "calculation_time_seconds": 5659.625307559967,
  "calculation_id": "ec64eec3-1563-4266-8bfd-4abbbebd7270",
  "status": "success",
  "input_parameters": {
    "calculation_id": "ec64eec3-1563-4266-8bfd-4abbbebd7270",
    "method": "total_energy",
    "ecutwfc": 65.0,
    "kspacing": 0.3,
    "scf_thr": 1e-07,
    "scf_nmax": 100,
    "smearing_sigma": 0.015,
    "pp_dir": "/data/data/pp/nc-fr-04_pbe_standard",
    "basis_dir": "/data/data/orb"
  }
}

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