# systems

unique_id: 626ce0217d1cb1946b1c9ce940f57a20
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrGeS4-2-CdI2-1-1", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[49, 3], "float64", [-0.4285714285714286, -0.4285714285714286, 0.0, -0.4285714285714286, -0.2857142857142857, 0.0, -0.4285714285714286, -0.14285714285714285, 0.0, -0.4285714285714286, 0.0, 0.0, -0.4285714285714286, 0.1428571428571429, 0.0, -0.4285714285714286, 0.2857142857142857, 0.0, -0.4285714285714286, 0.4285714285714286, 0.0, -0.2857142857142857, -0.4285714285714286, 0.0, -0.2857142857142857, -0.2857142857142857, 0.0, -0.2857142857142857, -0.14285714285714285, 0.0, -0.2857142857142857, 0.0, 0.0, -0.2857142857142857, 0.1428571428571429, 0.0, -0.2857142857142857, 0.2857142857142857, 0.0, -0.2857142857142857, 0.4285714285714286, 0.0, -0.14285714285714285, -0.4285714285714286, 0.0, -0.14285714285714285, -0.2857142857142857, 0.0, -0.14285714285714285, -0.14285714285714285, 0.0, -0.14285714285714285, 0.0, 0.0, -0.14285714285714285, 0.1428571428571429, 0.0, -0.14285714285714285, 0.2857142857142857, 0.0, -0.14285714285714285, 0.4285714285714286, 0.0, 0.0, -0.4285714285714286, 0.0, 0.0, -0.2857142857142857, 0.0, 0.0, -0.14285714285714285, 0.0, 0.0, 0.0, 0.0, 0.0, 0.1428571428571429, 0.0, 0.0, 0.2857142857142857, 0.0, 0.0, 0.4285714285714286, 0.0, 0.1428571428571429, -0.4285714285714286, 0.0, 0.1428571428571429, -0.2857142857142857, 0.0, 0.1428571428571429, -0.14285714285714285, 0.0, 0.1428571428571429, 0.0, 0.0, 0.1428571428571429, 0.1428571428571429, 0.0, 0.1428571428571429, 0.2857142857142857, 0.0, 0.1428571428571429, 0.4285714285714286, 0.0, 0.2857142857142857, -0.4285714285714286, 0.0, 0.2857142857142857, -0.2857142857142857, 0.0, 0.2857142857142857, -0.14285714285714285, 0.0, 0.2857142857142857, 0.0, 0.0, 0.2857142857142857, 0.1428571428571429, 0.0, 0.2857142857142857, 0.2857142857142857, 0.0, 0.2857142857142857, 0.4285714285714286, 0.0, 0.4285714285714286, -0.4285714285714286, 0.0, 0.4285714285714286, -0.2857142857142857, 0.0, 0.4285714285714286, -0.14285714285714285, 0.0, 0.4285714285714286, 0.0, 0.0, 0.4285714285714286, 0.1428571428571429, 0.0, 0.4285714285714286, 0.2857142857142857, 0.0, 0.4285714285714286, 0.4285714285714286, 0.0]]}}, "basis": "dzp", "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.0001}}


unique_id: b309fec857d5a51fc1242c52f502cb34
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrGeS4-2-MoS2-1-1", "nalloys": 2, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[49, 3], "float64", [-0.4285714285714286, -0.4285714285714286, 0.0, -0.4285714285714286, -0.2857142857142857, 0.0, -0.4285714285714286, -0.14285714285714285, 0.0, -0.4285714285714286, 0.0, 0.0, -0.4285714285714286, 0.1428571428571429, 0.0, -0.4285714285714286, 0.2857142857142857, 0.0, -0.4285714285714286, 0.4285714285714286, 0.0, -0.2857142857142857, -0.4285714285714286, 0.0, -0.2857142857142857, -0.2857142857142857, 0.0, -0.2857142857142857, -0.14285714285714285, 0.0, -0.2857142857142857, 0.0, 0.0, -0.2857142857142857, 0.1428571428571429, 0.0, -0.2857142857142857, 0.2857142857142857, 0.0, -0.2857142857142857, 0.4285714285714286, 0.0, -0.14285714285714285, -0.4285714285714286, 0.0, -0.14285714285714285, -0.2857142857142857, 0.0, -0.14285714285714285, -0.14285714285714285, 0.0, -0.14285714285714285, 0.0, 0.0, -0.14285714285714285, 0.1428571428571429, 0.0, -0.14285714285714285, 0.2857142857142857, 0.0, -0.14285714285714285, 0.4285714285714286, 0.0, 0.0, -0.4285714285714286, 0.0, 0.0, -0.2857142857142857, 0.0, 0.0, -0.14285714285714285, 0.0, 0.0, 0.0, 0.0, 0.0, 0.1428571428571429, 0.0, 0.0, 0.2857142857142857, 0.0, 0.0, 0.4285714285714286, 0.0, 0.1428571428571429, -0.4285714285714286, 0.0, 0.1428571428571429, -0.2857142857142857, 0.0, 0.1428571428571429, -0.14285714285714285, 0.0, 0.1428571428571429, 0.0, 0.0, 0.1428571428571429, 0.1428571428571429, 0.0, 0.1428571428571429, 0.2857142857142857, 0.0, 0.1428571428571429, 0.4285714285714286, 0.0, 0.2857142857142857, -0.4285714285714286, 0.0, 0.2857142857142857, -0.2857142857142857, 0.0, 0.2857142857142857, -0.14285714285714285, 0.0, 0.2857142857142857, 0.0, 0.0, 0.2857142857142857, 0.1428571428571429, 0.0, 0.2857142857142857, 0.2857142857142857, 0.0, 0.2857142857142857, 0.4285714285714286, 0.0, 0.4285714285714286, -0.4285714285714286, 0.0, 0.4285714285714286, -0.2857142857142857, 0.0, 0.4285714285714286, -0.14285714285714285, 0.0, 0.4285714285714286, 0.0, 0.0, 0.4285714285714286, 0.1428571428571429, 0.0, 0.4285714285714286, 0.2857142857142857, 0.0, 0.4285714285714286, 0.4285714285714286, 0.0]]}}, "nbands": "200%", "basis": "dzp", "spinpol": true, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "bands": "CBM+3.0"}}


unique_id: 8cef2895ae42cb327b702cb31de42f55
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrMnS4-2-CdI2-1-1", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 600}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[25, 3], "float64", [-0.4, -0.4, 0.0, -0.4, -0.2, 0.0, -0.4, 0.0, 0.0, -0.4, 0.19999999999999996, 0.0, -0.4, 0.4, 0.0, -0.2, -0.4, 0.0, -0.2, -0.2, 0.0, -0.2, 0.0, 0.0, -0.2, 0.19999999999999996, 0.0, -0.2, 0.4, 0.0, 0.0, -0.4, 0.0, 0.0, -0.2, 0.0, 0.0, 0.0, 0.0, 0.0, 0.19999999999999996, 0.0, 0.0, 0.4, 0.0, 0.19999999999999996, -0.4, 0.0, 0.19999999999999996, -0.2, 0.0, 0.19999999999999996, 0.0, 0.0, 0.19999999999999996, 0.19999999999999996, 0.0, 0.19999999999999996, 0.4, 0.0, 0.4, -0.4, 0.0, 0.4, -0.2, 0.0, 0.4, 0.0, 0.0, 0.4, 0.19999999999999996, 0.0, 0.4, 0.4, 0.0]]}}, "basis": "dzp", "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "maximum iterations": 300}}


unique_id: b9071e35f099cf612193734615ae6d98
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrMnS4-2-MoS2-1-1", "nalloys": 2, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[56, 3], "float64", [-0.375, -0.4285714285714286, 0.0, -0.375, -0.2857142857142857, 0.0, -0.375, -0.14285714285714285, 0.0, -0.375, 0.0, 0.0, -0.375, 0.1428571428571429, 0.0, -0.375, 0.2857142857142857, 0.0, -0.375, 0.4285714285714286, 0.0, -0.25, -0.4285714285714286, 0.0, -0.25, -0.2857142857142857, 0.0, -0.25, -0.14285714285714285, 0.0, -0.25, 0.0, 0.0, -0.25, 0.1428571428571429, 0.0, -0.25, 0.2857142857142857, 0.0, -0.25, 0.4285714285714286, 0.0, -0.125, -0.4285714285714286, 0.0, -0.125, -0.2857142857142857, 0.0, -0.125, -0.14285714285714285, 0.0, -0.125, 0.0, 0.0, -0.125, 0.1428571428571429, 0.0, -0.125, 0.2857142857142857, 0.0, -0.125, 0.4285714285714286, 0.0, 0.0, -0.4285714285714286, 0.0, 0.0, -0.2857142857142857, 0.0, 0.0, -0.14285714285714285, 0.0, 0.0, 0.0, 0.0, 0.0, 0.1428571428571429, 0.0, 0.0, 0.2857142857142857, 0.0, 0.0, 0.4285714285714286, 0.0, 0.125, -0.4285714285714286, 0.0, 0.125, -0.2857142857142857, 0.0, 0.125, -0.14285714285714285, 0.0, 0.125, 0.0, 0.0, 0.125, 0.1428571428571429, 0.0, 0.125, 0.2857142857142857, 0.0, 0.125, 0.4285714285714286, 0.0, 0.25, -0.4285714285714286, 0.0, 0.25, -0.2857142857142857, 0.0, 0.25, -0.14285714285714285, 0.0, 0.25, 0.0, 0.0, 0.25, 0.1428571428571429, 0.0, 0.25, 0.2857142857142857, 0.0, 0.25, 0.4285714285714286, 0.0, 0.375, -0.4285714285714286, 0.0, 0.375, -0.2857142857142857, 0.0, 0.375, -0.14285714285714285, 0.0, 0.375, 0.0, 0.0, 0.375, 0.1428571428571429, 0.0, 0.375, 0.2857142857142857, 0.0, 0.375, 0.4285714285714286, 0.0, 0.5, -0.4285714285714286, 0.0, 0.5, -0.2857142857142857, 0.0, 0.5, -0.14285714285714285, 0.0, 0.5, 0.0, 0.0, 0.5, 0.1428571428571429, 0.0, 0.5, 0.2857142857142857, 0.0, 0.5, 0.4285714285714286, 0.0]]}}, "nbands": "200%", "basis": "dzp", "spinpol": true, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "bands": "CBM+3.0"}}


unique_id: 460705e68c37bf58a6d43daa0c116966
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrNiS4-2-MoS2-1-1", "nalloys": 2, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[25, 3], "float64", [-0.4, -0.4, 0.0, -0.4, -0.2, 0.0, -0.4, 0.0, 0.0, -0.4, 0.19999999999999996, 0.0, -0.4, 0.4, 0.0, -0.2, -0.4, 0.0, -0.2, -0.2, 0.0, -0.2, 0.0, 0.0, -0.2, 0.19999999999999996, 0.0, -0.2, 0.4, 0.0, 0.0, -0.4, 0.0, 0.0, -0.2, 0.0, 0.0, 0.0, 0.0, 0.0, 0.19999999999999996, 0.0, 0.0, 0.4, 0.0, 0.19999999999999996, -0.4, 0.0, 0.19999999999999996, -0.2, 0.0, 0.19999999999999996, 0.0, 0.0, 0.19999999999999996, 0.19999999999999996, 0.0, 0.19999999999999996, 0.4, 0.0, 0.4, -0.4, 0.0, 0.4, -0.2, 0.0, 0.4, 0.0, 0.0, 0.4, 0.19999999999999996, 0.0, 0.4, 0.4, 0.0]]}}, "nbands": "200%", "basis": "dzp", "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "bands": "CBM+3.0", "maximum iterations": 300}}


unique_id: 3de65c3d4b750e0dade6d90ebefaf868
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2CrPtS4-2-CdI2-1-1", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[16, 3], "float64", [-0.25, -0.25, 0.0, -0.25, 0.0, 0.0, -0.25, 0.25, 0.0, -0.25, 0.5, 0.0, 0.0, -0.25, 0.0, 0.0, 0.0, 0.0, 0.0, 0.25, 0.0, 0.0, 0.5, 0.0, 0.25, -0.25, 0.0, 0.25, 0.0, 0.0, 0.25, 0.25, 0.0, 0.25, 0.5, 0.0, 0.5, -0.25, 0.0, 0.5, 0.0, 0.0, 0.5, 0.25, 0.0, 0.5, 0.5, 0.0]]}}, "nbands": "200%", "basis": "dzp", "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "bands": "CBM+3.0"}}


unique_id: b74990edcc5457eafdfe5026ff358c0e
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "2SnVS4-2-CdI2-1-1", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[12, 3], "float64", [-0.33333333333333337, -0.25, 0.0, -0.33333333333333337, 0.0, 0.0, -0.33333333333333337, 0.25, 0.0, -0.33333333333333337, 0.5, 0.0, 0.0, -0.25, 0.0, 0.0, 0.0, 0.0, 0.0, 0.25, 0.0, 0.0, 0.5, 0.0, 0.33333333333333337, -0.25, 0.0, 0.33333333333333337, 0.0, 0.0, 0.33333333333333337, 0.25, 0.0, 0.33333333333333337, 0.5, 0.0]]}}, "nbands": "200%", "basis": "dzp", "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "symmetry": {"symmorphic": false}, "convergence": {"forces": 0.001, "bands": "CBM+3.0"}}


unique_id: 92a0fb92d19124c352acb08353cac86f
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "8CrHfS4-2-CdI2-1-1", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[4, 3], "float64", [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "convergence": {"forces": 0.001}}


unique_id: 73e424f3370c6a2dc3479fb10b9802b1
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "8CrHfS4-2-MoS2-1-1", "nalloys": 2, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[4, 3], "float64", [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"forces": 0.001}}


unique_id: 378b3222d9ed70f4f21630b2d774ddb6
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "8TiWS4-2-MoS2-1-1", "nalloys": 2, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.1}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[4, 3], "float64", [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"forces": 0.001}}


unique_id: f051422d1da085cbb4a5d092ec2eccfb
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrS2-1-CdI2-1-1", "nalloys": 1, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[64, 3], "float64", [-0.375, -0.375, 0.0, -0.375, -0.25, 0.0, -0.375, -0.125, 0.0, -0.375, 0.0, 0.0, -0.375, 0.125, 0.0, -0.375, 0.25, 0.0, -0.375, 0.375, 0.0, -0.375, 0.5, 0.0, -0.25, -0.375, 0.0, -0.25, -0.25, 0.0, -0.25, -0.125, 0.0, -0.25, 0.0, 0.0, -0.25, 0.125, 0.0, -0.25, 0.25, 0.0, -0.25, 0.375, 0.0, -0.25, 0.5, 0.0, -0.125, -0.375, 0.0, -0.125, -0.25, 0.0, -0.125, -0.125, 0.0, -0.125, 0.0, 0.0, -0.125, 0.125, 0.0, -0.125, 0.25, 0.0, -0.125, 0.375, 0.0, -0.125, 0.5, 0.0, 0.0, -0.375, 0.0, 0.0, -0.25, 0.0, 0.0, -0.125, 0.0, 0.0, 0.0, 0.0, 0.0, 0.125, 0.0, 0.0, 0.25, 0.0, 0.0, 0.375, 0.0, 0.0, 0.5, 0.0, 0.125, -0.375, 0.0, 0.125, -0.25, 0.0, 0.125, -0.125, 0.0, 0.125, 0.0, 0.0, 0.125, 0.125, 0.0, 0.125, 0.25, 0.0, 0.125, 0.375, 0.0, 0.125, 0.5, 0.0, 0.25, -0.375, 0.0, 0.25, -0.25, 0.0, 0.25, -0.125, 0.0, 0.25, 0.0, 0.0, 0.25, 0.125, 0.0, 0.25, 0.25, 0.0, 0.25, 0.375, 0.0, 0.25, 0.5, 0.0, 0.375, -0.375, 0.0, 0.375, -0.25, 0.0, 0.375, -0.125, 0.0, 0.375, 0.0, 0.0, 0.375, 0.125, 0.0, 0.375, 0.25, 0.0, 0.375, 0.375, 0.0, 0.375, 0.5, 0.0, 0.5, -0.375, 0.0, 0.5, -0.25, 0.0, 0.5, -0.125, 0.0, 0.5, 0.0, 0.0, 0.5, 0.125, 0.0, 0.5, 0.25, 0.0, 0.5, 0.375, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "convergence": {"forces": 0.001}}


unique_id: 697226d77bc0fcf64b6ccf82e8ccc511
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4HfS2-1-CdI2-1-1", "nalloys": 1, "prototype": "CdI2"}
calculator_parameters:
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unique_id: d0e378804500c477a6df9ba22b2b18b8
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4HfS2-1-MoS2-1-1", "nalloys": 1, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 97cf0a7f2044062e176ec4761b611313
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrHfNbTaS8-4-MoS2-1-1", "nalloys": 4, "prototype": "MoS2"}
calculator_parameters:
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unique_id: fc10f4301177b70299b0f4b44c918d12
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrHfNbTiS8-4-MoS2-1-1", "nalloys": 4, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 7fc935fa9ec86a0650bec0ad04af6edd
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrHfNbTiS8-4-MoS2-2-1", "nalloys": 4, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 7cded8a843997b33fdff96d8e32cdb6b
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrHfTaTiS8-4-MoS2-1-1", "nalloys": 4, "prototype": "MoS2"}
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unique_id: 596ae63d96cd05ebe774142fc8d01f28
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "4CrHfTaVS8-4-MoS2-1-1", "nalloys": 4, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 45e87dffe3e5d5649f7dbf15d9a22817
username: akhound
calculator: gpaw
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calculator_parameters:
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unique_id: 2e3da9b694c847c2d5bc298055daee48
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "3CrHfMoS6-3-CdI2-2-1", "nalloys": 3, "prototype": "CdI2"}
calculator_parameters:
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unique_id: 95096dc387fe35b59a30ad0b7e17c1b6
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "3CrHfMoS6-3-CdI2-3-1", "nalloys": 3, "prototype": "CdI2"}
calculator_parameters:
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unique_id: 5b0733770a5b6481bc51e09e65320d75
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "3CrHfNbS6-3-MoS2-3-1", "nalloys": 3, "prototype": "MoS2"}
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unique_id: d1e80926c9503e8a6168027f1b409702
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "3CrNbZrS6-3-MoS2-1-1", "nalloys": 3, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 4585c96080dcfa9eea0795f2bb18e554
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "3HfMoTaS6-3-MoS2-1-1", "nalloys": 3, "prototype": "MoS2"}
calculator_parameters:
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unique_id: 58d6aafed4782a1ab0938e6c68aad3e1
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "1HCr2W2S8-2-CdI2-1-2", "nalloys": 2, "prototype": "CdI2"}
calculator_parameters:
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unique_id: 5e83e6789e733a31e6898130277f90f6
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "1HCr3Mn4Re5W6Mo7S50-5-MoS2-1-1", "nalloys": 5, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[4, 3], "float64", [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "convergence": {"forces": 0.01}}


unique_id: 47a9619c54230f6313ed9d835b7c71f5
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "1HCr3Mn4Re5W6Mo7S50-5-MoS2-1-17", "nalloys": 5, "prototype": "MoS2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[4, 3], "float64", [0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 0.0, 0.0, 0.5, 0.5, 0.0]]}}, "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"forces": 0.01}}


unique_id: 9cfa284fc8a6f72c5b3d6f8bf8436704
username: akhound
calculator: gpaw
key_value_pairs: {"uid": "1HCr3Hf3Nb3S18-3-CdI2-1-1", "nalloys": 3, "prototype": "CdI2"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "poissonsolver": {"dipolelayer": "xy"}, "kpts": {"kpts": {"__ndarray__": [[25, 3], "float64", [-0.4, -0.4, 0.0, -0.4, -0.2, 0.0, -0.4, 0.0, 0.0, -0.4, 0.19999999999999996, 0.0, -0.4, 0.4, 0.0, -0.2, -0.4, 0.0, -0.2, -0.2, 0.0, -0.2, 0.0, 0.0, -0.2, 0.19999999999999996, 0.0, -0.2, 0.4, 0.0, 0.0, -0.4, 0.0, 0.0, -0.2, 0.0, 0.0, 0.0, 0.0, 0.0, 0.19999999999999996, 0.0, 0.0, 0.4, 0.0, 0.19999999999999996, -0.4, 0.0, 0.19999999999999996, -0.2, 0.0, 0.19999999999999996, 0.0, 0.0, 0.19999999999999996, 0.19999999999999996, 0.0, 0.19999999999999996, 0.4, 0.0, 0.4, -0.4, 0.0, 0.4, -0.2, 0.0, 0.4, 0.0, 0.0, 0.4, 0.19999999999999996, 0.0, 0.4, 0.4, 0.0]]}}, "spinpol": true, "convergence": {"forces": 0.001}}


