# ruff: noqa GRAPHENE_NICKEL_INTERFACE = { "metadata": { "build": [ { "configuration": { "stack_components": [ { "xy_supercell_matrix": [[1, 0], [0, 1]], "strain_matrix": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], "stack_components": [ { "miller_indices": [1, 1, 1], "crystal": { "metadata": {"build": []}, "name": "Ni, Nickel, FCC (Fm-3m) 3D (Bulk), mp-23", "isDefault": False, "basis": { "elements": [{"id": 0, "value": "Ni"}], "coordinates": [{"id": 0, "value": [0, 0, 0]}], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 2.478974, "alpha": 60, "beta": 60, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "FCC", }, "external": { "id": "mp-23", "source": "MaterialsProject", "origin": True, "doi": "10.17188/1199153", "url": "https://next-gen.materialsproject.org/materials/mp-23", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "Ni", "space_group_symmetry_label": "R-3m_4", }, "number_of_repetitions": 3, }, { "direction": "z", "size": 0, "crystal": { "metadata": { "build": [ { "configuration": { "miller_indices": [1, 1, 1], "crystal": { "metadata": {"build": []}, "name": "Ni, Nickel, FCC (Fm-3m) 3D (Bulk), mp-23", "isDefault": False, "basis": { "elements": [{"id": 0, "value": "Ni"}], "coordinates": [{"id": 0, "value": [0, 0, 0]}], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 2.478974, "alpha": 60, "beta": 60, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "FCC", }, "external": { "id": "mp-23", "source": "MaterialsProject", "origin": True, "doi": "10.17188/1199153", "url": "https://next-gen.materialsproject.org/materials/mp-23", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "Ni", "space_group_symmetry_label": "R-3m_4", }, "number_of_repetitions": 3, }, "build_parameters": {}, } ], "boundaryConditions": {"type": "pbc", "offset": 0}, }, "name": "Ni(111), termination Ni_R-3m_4", "isDefault": False, "formula": "Ni", "basis": { "elements": [ {"id": 0, "value": "Ni"}, {"id": 1, "value": "Ni"}, {"id": 2, "value": "Ni"}, ], "coordinates": [ {"id": 0, "value": [0, 0, 0.000001]}, {"id": 1, "value": [0, 0, 0.333334333]}, {"id": 2, "value": [0, 0, 0.666667667]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 7.436922, "alpha": 120, "beta": 120, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, "isNonPeriodic": False, }, "type": "VacuumConfiguration", }, ], "direction": "z", "type": "SlabStrainedSupercellConfiguration", "gaps": [], }, { "xy_supercell_matrix": [[1, 0], [0, 1]], "strain_matrix": [ [1.004735152845773, 0, 0], [1.1601682219195737, 1.0047351528457729, 0], [0, 0, 1], ], "stack_components": [ { "miller_indices": [0, 0, 1], "crystal": { "metadata": {"build": []}, "name": "Graphene", "isDefault": False, "basis": { "elements": [{"id": 0, "value": "C"}, {"id": 1, "value": "C"}], "coordinates": [ {"id": 0, "value": [0, 0, 0]}, {"id": 1, "value": [0.333333, 0.666667, 0]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.467291, "b": 2.467291, "c": 20, "alpha": 90, "beta": 90, "gamma": 120, "units": {"length": "angstrom", "angle": "degree"}, "type": "HEX", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "C", "space_group_symmetry_label": "P6/mmm_2", }, "number_of_repetitions": 1, }, { "direction": "z", "size": 0, "crystal": { "metadata": { "build": [ { "configuration": { "miller_indices": [0, 0, 1], "crystal": { "metadata": {"build": []}, "name": "Graphene", "isDefault": False, "basis": { "elements": [ {"id": 0, "value": "C"}, {"id": 1, "value": "C"}, ], "coordinates": [ {"id": 0, "value": [0, 0, 0]}, {"id": 1, "value": [0.333333, 0.666667, 0]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.467291, "b": 2.467291, "c": 20, "alpha": 90, "beta": 90, "gamma": 120, "units": {"length": "angstrom", "angle": "degree"}, "type": "HEX", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "C", "space_group_symmetry_label": "P6/mmm_2", }, "number_of_repetitions": 1, }, "build_parameters": {}, } ], "boundaryConditions": {"type": "pbc", "offset": 0}, }, "name": "C(001), termination C_P6/mmm_2", "isDefault": False, "formula": "C", "basis": { "elements": [{"id": 0, "value": "C"}, {"id": 1, "value": "C"}], "coordinates": [ {"id": 0, "value": [0, 0, 0.000001]}, {"id": 1, "value": [0.333333, 0.666667, 0.000001]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.467291, "b": 2.467291, "c": 20, "alpha": 90, "beta": 90, "gamma": 120, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, "isNonPeriodic": False, }, "type": "VacuumConfiguration", }, ], "direction": "z", "type": "SlabStrainedSupercellConfiguration", "gaps": [], }, { "direction": "z", "size": 10, "crystal": { "metadata": { "build": [ { "configuration": { "miller_indices": [1, 1, 1], "crystal": { "metadata": {"build": []}, "name": "Ni, Nickel, FCC (Fm-3m) 3D (Bulk), mp-23", "isDefault": False, "basis": { "elements": [{"id": 0, "value": "Ni"}], "coordinates": [{"id": 0, "value": [0, 0, 0]}], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 2.478974, "alpha": 60, "beta": 60, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "FCC", }, "external": { "id": "mp-23", "source": "MaterialsProject", "origin": True, "doi": "10.17188/1199153", "url": "https://next-gen.materialsproject.org/materials/mp-23", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "Ni", "space_group_symmetry_label": "R-3m_4", }, "number_of_repetitions": 3, }, "build_parameters": {}, }, { "configuration": { "xy_supercell_matrix": [[1, 0], [0, 1]], "strain_matrix": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], "stack_components": [ { "miller_indices": [1, 1, 1], "crystal": { "metadata": {"build": []}, "name": "Ni, Nickel, FCC (Fm-3m) 3D (Bulk), mp-23", "isDefault": False, "basis": { "elements": [{"id": 0, "value": "Ni"}], "coordinates": [{"id": 0, "value": [0, 0, 0]}], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 2.478974, "alpha": 60, "beta": 60, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "FCC", }, "external": { "id": "mp-23", "source": "MaterialsProject", "origin": True, "doi": "10.17188/1199153", "url": "https://next-gen.materialsproject.org/materials/mp-23", }, "isNonPeriodic": False, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "Ni", "space_group_symmetry_label": "R-3m_4", }, "number_of_repetitions": 3, }, { "direction": "z", "size": 0, "crystal": { "metadata": { "build": [ { "configuration": { "miller_indices": [1, 1, 1], "crystal": { "metadata": {"build": []}, "name": "Ni, Nickel, FCC (Fm-3m) 3D (Bulk), mp-23", "isDefault": False, "basis": { "elements": [ {"id": 0, "value": "Ni"} ], "coordinates": [ {"id": 0, "value": [0, 0, 0]} ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 2.478974, "alpha": 60, "beta": 60, "gamma": 60, "units": { "length": "angstrom", "angle": "degree", }, "type": "FCC", }, "derivedProperties": None, "external": { "id": "mp-23", "source": "MaterialsProject", "origin": True, "data": None, "doi": "10.17188/1199153", "url": "https://next-gen.materialsproject.org/materials/mp-23", }, }, "use_conventional_cell": True, "termination_top": { "chemical_elements": "Ni", "space_group_symmetry_label": "R-3m_4", }, "termination_bottom": None, "number_of_repetitions": 3, }, "build_parameters": {}, } ], "boundaryConditions": {"type": "pbc", "offset": 0}, }, "name": "Ni(111), termination Ni_R-3m_4", "formula": "Ni", "basis": { "elements": [ {"id": 0, "value": "Ni"}, {"id": 1, "value": "Ni"}, {"id": 2, "value": "Ni"}, ], "coordinates": [ {"id": 0, "value": [0, 0, 0.000001]}, {"id": 1, "value": [0, 0, 0.333334333]}, {"id": 2, "value": [0, 0, 0.666667667]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 7.436922, "alpha": 120, "beta": 120, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, }, "type": "VacuumConfiguration", }, ], "direction": "z", "type": "SlabStrainedSupercellConfiguration", "gaps": [], }, "build_parameters": { "use_orthogonal_c": True, "xy_supercell_matrix": [[1, 0], [0, 1]], }, }, ], "boundaryConditions": {"type": "pbc", "offset": 0}, }, "name": "Ni(111), termination Ni_R-3m_4, Slab", "formula": "Ni", "basis": { "elements": [ {"id": 0, "value": "Ni"}, {"id": 1, "value": "Ni"}, {"id": 2, "value": "Ni"}, ], "coordinates": [ {"id": 0, "value": [-0.000001, -0.000001, 0.000001]}, {"id": 1, "value": [0.666665667, 0.666665667, 0.333334333]}, {"id": 2, "value": [0.333332333, 0.333332333, 0.666667667]}, ], "units": "crystal", "labels": [ {"id": 0, "value": "0"}, {"id": 1, "value": "0"}, {"id": 2, "value": "0"}, ], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 6.072221386, "alpha": 90, "beta": 90, "gamma": 59.999999999999986, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, }, "type": "VacuumConfiguration", }, ], "direction": "z", "xy_shift": [0, 0], "type": "InterfaceConfiguration", "gaps": [{"id": 0, "value": 3}, {"id": 1, "value": 3}], }, "build_parameters": {}, }, ], "boundaryConditions": {"type": "pbc", "offset": 0}, }, "name": "C(001)-Ni(111), Interface, Strain 0.474pct", "basis": { "elements": [ {"id": 0, "value": "Ni"}, {"id": 1, "value": "Ni"}, {"id": 2, "value": "Ni"}, {"id": 3, "value": "C"}, {"id": 4, "value": "C"}, ], "coordinates": [ {"id": 0, "value": [0.999999, 0.999999, 3.03e-7]}, {"id": 1, "value": [0.666665667, 0.666665667, 0.100960811]}, {"id": 2, "value": [0.333332333, 0.333332333, 0.201921319]}, {"id": 3, "value": [0, 0, 0.351561882]}, {"id": 4, "value": [0.666666, 0.666667, 0.351561882]}, ], "units": "crystal", "labels": [ {"id": 0, "value": 0}, {"id": 1, "value": 0}, {"id": 2, "value": 0}, {"id": 3, "value": 1}, {"id": 4, "value": 1}, ], "constraints": [], }, "lattice": { "a": 2.478974, "b": 2.478974, "c": 20.048173665, "alpha": 90, "beta": 90, "gamma": 60, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } DIAMOND_GaAs_INTERFACE = { "name": "AsGa(001)-C(001), Interface, Strain 2.068pct", "basis": { "elements": [ {"id": 0, "value": "Ga"}, {"id": 1, "value": "Ga"}, {"id": 2, "value": "Ga"}, {"id": 3, "value": "Ga"}, {"id": 4, "value": "As"}, {"id": 5, "value": "As"}, {"id": 6, "value": "As"}, {"id": 7, "value": "As"}, {"id": 8, "value": "C"}, {"id": 9, "value": "C"}, {"id": 10, "value": "C"}, {"id": 11, "value": "C"}, {"id": 12, "value": "C"}, {"id": 13, "value": "C"}, {"id": 14, "value": "C"}, {"id": 15, "value": "C"}, {"id": 16, "value": "C"}, {"id": 17, "value": "C"}, {"id": 18, "value": "C"}, {"id": 19, "value": "C"}, {"id": 20, "value": "C"}, {"id": 21, "value": "C"}, {"id": 22, "value": "C"}, {"id": 23, "value": "C"}, {"id": 24, "value": "C"}, {"id": 25, "value": "C"}, {"id": 26, "value": "C"}, {"id": 27, "value": "C"}, ], "coordinates": [ {"id": 0, "value": [0.0, 0.0, 0.208703666]}, {"id": 1, "value": [0.5, 0.0, 0.352579046]}, {"id": 2, "value": [0.0, 0.5, 0.352579046]}, {"id": 3, "value": [0.5, 0.5, 0.208703666]}, {"id": 4, "value": [0.75, 0.75, 0.280641356]}, {"id": 5, "value": [0.25, 0.75, 0.424516737]}, {"id": 6, "value": [0.75, 0.25, 0.424516737]}, {"id": 7, "value": [0.25, 0.25, 0.280641356]}, {"id": 8, "value": [0.1, 0.2, 1.78e-07]}, {"id": 9, "value": [0.3, 0.1, 0.133640343]}, {"id": 10, "value": [0.2, 0.9, 0.089093622]}, {"id": 11, "value": [0.4, 0.8, 0.0445469]}, {"id": 12, "value": [0.8, 0.1, 0.089093622]}, {"id": 13, "value": [0.0, 0.0, 0.0445469]}, {"id": 14, "value": [0.9, 0.8, 1.78e-07]}, {"id": 15, "value": [0.1, 0.7, 0.133640343]}, {"id": 16, "value": [0.0, 0.5, 0.089093622]}, {"id": 17, "value": [0.2, 0.4, 0.0445469]}, {"id": 18, "value": [0.6, 0.7, 0.089093622]}, {"id": 19, "value": [0.8, 0.6, 0.0445469]}, {"id": 20, "value": [0.7, 0.4, 1.78e-07]}, {"id": 21, "value": [0.9, 0.3, 0.133640343]}, {"id": 22, "value": [0.4, 0.3, 0.089093622]}, {"id": 23, "value": [0.6, 0.2, 0.0445469]}, {"id": 24, "value": [0.5, 0.0, 1.78e-07]}, {"id": 25, "value": [0.7, 0.9, 0.133640343]}, {"id": 26, "value": [0.3, 0.6, 1.78e-07]}, {"id": 27, "value": [0.5, 0.5, 0.133640343]}, ], "units": "crystal", "labels": [ {"id": 0, "value": 1}, {"id": 1, "value": 1}, {"id": 2, "value": 1}, {"id": 3, "value": 1}, {"id": 4, "value": 1}, {"id": 5, "value": 1}, {"id": 6, "value": 1}, {"id": 7, "value": 1}, {"id": 8, "value": 0}, {"id": 9, "value": 0}, {"id": 10, "value": 0}, {"id": 11, "value": 0}, {"id": 12, "value": 0}, {"id": 13, "value": 0}, {"id": 14, "value": 0}, {"id": 15, "value": 0}, {"id": 16, "value": 0}, {"id": 17, "value": 0}, {"id": 18, "value": 0}, {"id": 19, "value": 0}, {"id": 20, "value": 0}, {"id": 21, "value": 0}, {"id": 22, "value": 0}, {"id": 23, "value": 0}, {"id": 24, "value": 0}, {"id": 25, "value": 0}, {"id": 26, "value": 0}, {"id": 27, "value": 0}, ], "constraints": [], }, "lattice": { "a": 5.630032327, "b": 5.630032327, "c": 19.983204963, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } DIAMOND_GaAs_INTERFACE_GH = { "name": "AsGa(001)-C(001), Interface, Strain 2.068pct", "basis": { "elements": [ {"id": 0, "value": "Ga"}, {"id": 1, "value": "Ga"}, {"id": 2, "value": "Ga"}, {"id": 3, "value": "Ga"}, {"id": 4, "value": "As"}, {"id": 5, "value": "As"}, {"id": 6, "value": "As"}, {"id": 7, "value": "As"}, {"id": 8, "value": "C"}, {"id": 9, "value": "C"}, {"id": 10, "value": "C"}, {"id": 11, "value": "C"}, {"id": 12, "value": "C"}, {"id": 13, "value": "C"}, {"id": 14, "value": "C"}, {"id": 15, "value": "C"}, {"id": 16, "value": "C"}, {"id": 17, "value": "C"}, {"id": 18, "value": "C"}, {"id": 19, "value": "C"}, {"id": 20, "value": "C"}, {"id": 21, "value": "C"}, {"id": 22, "value": "C"}, {"id": 23, "value": "C"}, {"id": 24, "value": "C"}, {"id": 25, "value": "C"}, {"id": 26, "value": "C"}, {"id": 27, "value": "C"}, ], "coordinates": [ {"id": 0, "value": [0.0, 0.0, 0.208703666]}, {"id": 1, "value": [0.5, 0.0, 0.352579046]}, {"id": 2, "value": [0.0, 0.5, 0.352579046]}, {"id": 3, "value": [0.5, 0.5, 0.208703666]}, {"id": 4, "value": [0.75, 0.25, 0.280641356]}, {"id": 5, "value": [0.25, 0.25, 0.424516737]}, {"id": 6, "value": [0.75, 0.75, 0.424516737]}, {"id": 7, "value": [0.25, 0.75, 0.280641356]}, {"id": 8, "value": [0.7, 0.4, 1.78e-07]}, {"id": 9, "value": [0.9, 0.3, 0.133640343]}, {"id": 10, "value": [0.8, 0.1, 0.089093622]}, {"id": 11, "value": [0.0, 0.0, 0.0445469]}, {"id": 12, "value": [0.4, 0.3, 0.089093622]}, {"id": 13, "value": [0.6, 0.2, 0.0445469]}, {"id": 14, "value": [0.5, 0.0, 1.78e-07]}, {"id": 15, "value": [0.7, 0.9, 0.133640343]}, {"id": 16, "value": [0.1, 0.2, 1.78e-07]}, {"id": 17, "value": [0.3, 0.1, 0.133640343]}, {"id": 18, "value": [0.2, 0.9, 0.089093622]}, {"id": 19, "value": [0.4, 0.8, 0.0445469]}, {"id": 20, "value": [0.9, 0.8, 1.78e-07]}, {"id": 21, "value": [0.1, 0.7, 0.133640343]}, {"id": 22, "value": [0.0, 0.5, 0.089093622]}, {"id": 23, "value": [0.2, 0.4, 0.0445469]}, {"id": 24, "value": [0.6, 0.7, 0.089093622]}, {"id": 25, "value": [0.8, 0.6, 0.0445469]}, {"id": 26, "value": [0.3, 0.6, 1.78e-07]}, {"id": 27, "value": [0.5, 0.5, 0.133640343]}, ], "units": "crystal", "labels": [ {"id": 0, "value": 1}, {"id": 1, "value": 1}, {"id": 2, "value": 1}, {"id": 3, "value": 1}, {"id": 4, "value": 1}, {"id": 5, "value": 1}, {"id": 6, "value": 1}, {"id": 7, "value": 1}, {"id": 8, "value": 0}, {"id": 9, "value": 0}, {"id": 10, "value": 0}, {"id": 11, "value": 0}, {"id": 12, "value": 0}, {"id": 13, "value": 0}, {"id": 14, "value": 0}, {"id": 15, "value": 0}, {"id": 16, "value": 0}, {"id": 17, "value": 0}, {"id": 18, "value": 0}, {"id": 19, "value": 0}, {"id": 20, "value": 0}, {"id": 21, "value": 0}, {"id": 22, "value": 0}, {"id": 23, "value": 0}, {"id": 24, "value": 0}, {"id": 25, "value": 0}, {"id": 26, "value": 0}, {"id": 27, "value": 0}, ], "constraints": [], }, "lattice": { "a": 5.630032327, "b": 5.630032327, "c": 19.983204963, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, }