# systems

unique_id: 48b8a1a5cddae119aff8e5da2fbe734e
username: ritum
constraints: [{"name": "FixAtoms", "kwargs": {"indices": [0, 11, 12, 21, 22, 33, 34, 43, 44, 55]}}]
calculator: gpaw
key_value_pairs: {"system": "CoCo", "radius": Infinity, "adsorbate": "none"}
calculator_parameters:
  {"xc": "RPBE", "occupations": {"name": "fermi-dirac", "width": 0.05, "fixmagmom": false}, "gpts": {"__ndarray__": [[3], "int64", [136, 56, 72]]}, "kpts": [1, 1, 3], "basis": "dzp", "spinpol": true, "mixer": {"method": "difference", "backend": "pulay", "beta": 0.05, "nmaxold": 1, "weight": 100.0, "beta_m": 0.05, "nmaxold_m": 1, "weight_m": 100.0}, "maxiter": 1000}


unique_id: 9572dc4f53d27272cdec0defc7c3abbf
username: ritum
constraints: [{"name": "FixAtoms", "kwargs": {"indices": [0, 11, 12, 21, 22, 33, 34, 43, 44, 55]}}]
calculator: gpaw
key_value_pairs: {"system": "CoCo", "radius": 8.5, "adsorbate": "none"}
calculator_parameters:
  {"xc": "RPBE", "occupations": {"name": "fermi-dirac", "width": 0.05, "fixmagmom": false}, "gpts": {"__ndarray__": [[3], "int64", [128, 72, 72]]}, "kpts": [1, 1, 3], "basis": "dzp", "spinpol": true, "mixer": {"method": "difference", "backend": "pulay", "beta": 0.05, "nmaxold": 1, "weight": 100.0, "beta_m": 0.05, "nmaxold_m": 1, "weight_m": 100.0}, "maxiter": 1000}


unique_id: 471a307c11ea601e4c9a8bf0559ab557
username: ritum
constraints: [{"name": "FixAtoms", "kwargs": {"indices": [0, 11, 12, 21, 22, 33, 34, 43, 44, 55]}}]
calculator: gpaw
key_value_pairs: {"system": "CoCo", "radius": 6.0, "adsorbate": "none"}
calculator_parameters:
  {"xc": "RPBE", "occupations": {"name": "fermi-dirac", "width": 0.05, "fixmagmom": false}, "gpts": {"__ndarray__": [[3], "int64", [120, 80, 72]]}, "kpts": [1, 1, 3], "basis": "dzp", "spinpol": true, "mixer": {"method": "difference", "backend": "pulay", "beta": 0.05, "nmaxold": 1, "weight": 100.0, "beta_m": 0.05, "nmaxold_m": 1, "weight_m": 100.0}, "maxiter": 1000}


unique_id: ac99b0d8adf29fcf2ec7227c3e970fe3
username: ritum
constraints: [{"name": "FixAtoms", "kwargs": {"indices": [0, 11, 12, 21, 22, 33, 34, 43, 44, 55]}}]
calculator: gpaw
key_value_pairs: {"system": "CoCo", "radius": 4.0, "adsorbate": "none"}
calculator_parameters:
  {"xc": "RPBE", "occupations": {"name": "fermi-dirac", "width": 0.05, "fixmagmom": false}, "gpts": {"__ndarray__": [[3], "int64", [96, 80, 72]]}, "kpts": [1, 1, 3], "basis": "dzp", "spinpol": true, "mixer": {"method": "difference", "backend": "pulay", "beta": 0.05, "nmaxold": 1, "weight": 100.0, "beta_m": 0.05, "nmaxold_m": 1, "weight_m": 100.0}, "maxiter": 1000}


unique_id: c51c5e1d2d6768bd95d04501a976a894
username: ritum
calculator: gpaw
key_value_pairs: {"system": "CoCo", "radius": Infinity, "adsorbate": "OOH"}
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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73]}}]

calculator_parameters:
  {"xc": "RPBE", "occupations": {"name": "fermi-dirac", "width": 0.05, "fixmagmom": false}, "gpts": {"__ndarray__": [[3], "int64", [136, 56, 72]]}, "kpts": [1, 1, 3], "basis": "dzp", "spinpol": true, "mixer": {"method": "difference", "backend": "pulay", "beta": 0.05, "nmaxold": 1, "weight": 100.0, "beta_m": 0.05, "nmaxold_m": 1, "weight_m": 100.0}, "maxiter": 1000}


