# systems

unique_id: f506d7b0ea975c7d42d43bfe1fe61b56
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2MoNbS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
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: b88583996d1e9dd22b2847224068a05e
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrGeS4-2-2H-1", "ncomponents": 2, "phase": "2H"}
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: 62a8d6384d82f5c05da6b24a010e57d7
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrMnS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
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: 9d4084e1a55b69ab2fb60168910986d3
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrMnS4-2-2H-1", "ncomponents": 2, "phase": "2H"}
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: 5d4019ba945da9dc1d0241219ac5dcf3
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrNbS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
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]]}}, "spinpol": true, "convergence": {"forces": 0.001}}


unique_id: eb6df4b8f3a4516692a9f8c179a2b4fd
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrNiS4-2-2H-1", "ncomponents": 2, "phase": "2H"}
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: e8c9802e8e6995bdb833a8e28919f61c
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrPtS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
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: 30f5b2285c9fe0049ee86a0fe5f99a48
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2CrWS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "PBE", "occupations": {"name": "fermi-dirac", "width": 0.05}, "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]]}}, "spinpol": true, "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"forces": 0.001}}


unique_id: c01cbfeff8cf4ef7170244afeeed427e
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2SnVS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
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: c08489ddfea6e6dde465868c447f13f9
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "2TaVS4-2-1T-1", "ncomponents": 2, "phase": "1T"}
calculator_parameters:
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unique_id: 110bc2539858b6b6afc1fc6fd5430a02
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "3CrHfVS6-3-1T-2", "ncomponents": 3, "phase": "1T"}
calculator_parameters:
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unique_id: 48c2a4ab0bbeb5b5f5801330a3150ef1
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "3CrHfVS6-3-1T-3", "ncomponents": 3, "phase": "1T"}
calculator_parameters:
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unique_id: 444e4d1f6229e727a8e0f5cdb893d457
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "3CrHfVS6-3-2H-3", "ncomponents": 3, "phase": "2H"}
calculator_parameters:
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unique_id: cb8ce6564aec0a8185ca679191130533
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "3HfTaTiS6-3-1T-1", "ncomponents": 3, "phase": "1T"}
calculator_parameters:
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unique_id: 2aa1624b1bd2ed165846b1f624351aae
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "4HfMoTiZrS8-4-1T-1", "ncomponents": 4, "phase": "1T"}
calculator_parameters:
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unique_id: db4ad78cc0d44f8d6a1c0c7b492ba231
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "4HfMoTiZrS8-4-1T-2", "ncomponents": 4, "phase": "1T"}
calculator_parameters:
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unique_id: 537d5420c7cf332d57573fe87a672e07
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "4CrHfNbTiS8-4-1T-1", "ncomponents": 4, "phase": "1T"}
calculator_parameters:
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unique_id: 5d9604dd6b7864ac7a30920cbc5d34f9
username: jensj
calculator: gpaw
key_value_pairs: {"uid": "4CrHfNbZrS8-4-2H-1", "ncomponents": 4, "phase": "2H"}
calculator_parameters:
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