# systems

unique_id: bbd5cf919f9d5469825efdb4c942a96f
username: clausen
calculator: gpaw
key_value_pairs: {}
data: {}
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

calculator_parameters:
  {"mode": {"name": "pw", "ecut": 400.0, "gammacentered": false}, "xc": "RPBE", "kpts": [4, 4, 1], "eigensolver": {"name": "dav", "niter": 3}}


