import copy from typing import Any, Dict from .bulk import BULK_Si_CONVENTIONAL, BULK_Si_PRIMITIVE # , SI_CONVENTIONAL_CELL_FILTERED SI_SLAB_001_CONFIGURATION_FROM_PRIMITIVE = { "type": "SlabConfiguration", "bulk": BULK_Si_PRIMITIVE, "miller_indices": (0, 0, 1), "number_of_layers": 2, "vacuum": 5.0, "xy_supercell_matrix": [[1, 0], [0, 1]], "use_conventional_cell": False, } CREATE_SLAB_PARAMETERS_SI_001_USE_CONVENTIONAL: Dict[str, Any] = { "bulk": BULK_Si_CONVENTIONAL, "miller_indices": (0, 0, 1), "number_of_layers": 2, "vacuum": 5.0, "xy_supercell_matrix": [[1, 0], [0, 1]], "use_conventional_cell": True, } SI_SLAB_001_BUILD_PARAMETERS: Dict[str, Any] = { "min_vacuum_size": 0.0, "reorient_lattice": True, "symmetrize": True, "make_primitive": False, "use_orthogonal_c": True, } SI_SLAB_001_2_ATOMS: Dict[str, Any] = { "name": "Si(001), termination Si_P4/mmm_1, Slab", "basis": { "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}], "coordinates": [ {"id": 0, "value": [0.583333333, 0.833333333, 0.241911889]}, {"id": 1, "value": [0.25, 0.5, 0.145147133]}, ], "units": "crystal", "constraints": [], "labels": [], }, "lattice": { "a": 3.867, "b": 3.867, "c": 8.157392279, "alpha": 90.0, "beta": 90.0, "gamma": 60.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, "isNonPeriodic": False, "metadata": { "boundaryConditions": {"type": "pbc", "offset": 0}, "build": [ { "configuration": CREATE_SLAB_PARAMETERS_SI_001_USE_CONVENTIONAL, "build_parameters": SI_SLAB_001_BUILD_PARAMETERS, } ], }, } SI_CONVENTIONAL_SLAB_001: Dict[str, Any] = { "name": "Si(001), termination Si_P4/mmm_2, Slab", "basis": { "constraints": [], "coordinates": [ {"id": 0, "value": [0.5, 0.0, 0.257353832]}, {"id": 1, "value": [0.25, 0.25, 0.17156945]}, {"id": 2, "value": [0.5, 0.5, 0.085785068]}, {"id": 3, "value": [0.25, 0.75, 6.86e-07]}, {"id": 4, "value": [0.0, 0.0, 0.085785068]}, {"id": 5, "value": [0.75, 0.25, 6.86e-07]}, {"id": 6, "value": [0.0, 0.5, 0.257353832]}, {"id": 7, "value": [0.75, 0.75, 0.17156945]}, {"id": 8, "value": [0.5, 0.0, 0.600491359]}, {"id": 9, "value": [0.25, 0.25, 0.514706977]}, {"id": 10, "value": [0.5, 0.5, 0.428922596]}, {"id": 11, "value": [0.25, 0.75, 0.343138214]}, {"id": 12, "value": [0.0, 0.0, 0.428922596]}, {"id": 13, "value": [0.75, 0.25, 0.343138214]}, {"id": 14, "value": [0.0, 0.5, 0.600491359]}, {"id": 15, "value": [0.75, 0.75, 0.514706977]}, ], "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}, {"id": 8, "value": "Si"}, {"id": 9, "value": "Si"}, {"id": 10, "value": "Si"}, {"id": 11, "value": "Si"}, {"id": 12, "value": "Si"}, {"id": 13, "value": "Si"}, {"id": 14, "value": "Si"}, {"id": 15, "value": "Si"}, ], "labels": [], "units": "crystal", }, "lattice": { "a": 5.468763846, "b": 5.468763846, "c": 15.937527692, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}, }, "isNonPeriodic": False, "metadata": { "boundaryConditions": {"type": "pbc", "offset": 0}, "build": [ { "configuration": { "type": "SlabConfiguration", "stack_components": [ { "crystal": BULK_Si_CONVENTIONAL, "miller_indices": [0, 0, 1], "number_of_repetitions": 2, "termination_top": {"chemical_elements": "Si", "space_group_symmetry_label": "P4/mmm_2"}, "use_conventional_cell": True, }, {"type": "VacuumConfiguration", "direction": "z", "size": 5.0, "crystal": BULK_Si_CONVENTIONAL}, ], # TODO: should be in `build_parameters` "xy_supercell_matrix": [[1, 0], [0, 1]], }, } ], }, } SLAB_SI_CONVENTIONAL_001_NO_VACUUM: Dict[str, Any] = { "name": "Si(001), termination Si_P4/mmm_2, Slab", "basis": { "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}, {"id": 8, "value": "Si"}, {"id": 9, "value": "Si"}, {"id": 10, "value": "Si"}, {"id": 11, "value": "Si"}, {"id": 12, "value": "Si"}, {"id": 13, "value": "Si"}, {"id": 14, "value": "Si"}, {"id": 15, "value": "Si"}, ], "coordinates": [ {"id": 0, "value": [0.5, 0, 0.375001]}, {"id": 1, "value": [0.25, 0.25, 0.250001]}, {"id": 2, "value": [0.5, 0.5, 0.125001]}, {"id": 3, "value": [0.25, 0.75, 0.000001]}, {"id": 4, "value": [0, 0, 0.125001]}, {"id": 5, "value": [0.75, 0.25, 0.000001]}, {"id": 6, "value": [0, 0.5, 0.375001]}, {"id": 7, "value": [0.75, 0.75, 0.250001]}, {"id": 8, "value": [0.5, 0, 0.875001]}, {"id": 9, "value": [0.25, 0.25, 0.750001]}, {"id": 10, "value": [0.5, 0.5, 0.625001]}, {"id": 11, "value": [0.25, 0.75, 0.500001]}, {"id": 12, "value": [0, 0, 0.625001]}, {"id": 13, "value": [0.75, 0.25, 0.500001]}, {"id": 14, "value": [0, 0.5, 0.875001]}, {"id": 15, "value": [0.75, 0.75, 0.750001]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 5.468763846, "b": 5.468763846, "c": 10.937527692, "alpha": 90, "beta": 90, "gamma": 90, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, "metadata": { "boundaryConditions": {"type": "pbc", "offset": 0}, }, } SI_PRIMITIVE_SLAB_001: Dict[str, Any] = { "name": "Si(001), termination Si_P4/mmm_2, Slab", "basis": { "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, ], "coordinates": [ {"id": 0, "value": [0.250000667, 0.250000667, 0.227757008]}, {"id": 1, "value": [0.250000666, 0.250000666, 6.07e-07]}, {"id": 2, "value": [0.583334, 0.583334, 0.531432208]}, {"id": 3, "value": [0.583334, 0.583334, 0.303675808]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 3.867, "b": 3.867, "c": 10.397267462, "alpha": 90.0, "beta": 90.0, "gamma": 60.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, "metadata": { "boundaryConditions": {"type": "pbc", "offset": 0}, "build": [ { "configuration": { "type": "SlabConfiguration", "stack_components": [ { "crystal": BULK_Si_PRIMITIVE, "miller_indices": [0, 0, 1], "number_of_repetitions": 2, "termination_top": {"chemical_elements": "Si", "space_group_symmetry_label": "P4/mmm_2"}, "use_conventional_cell": False, }, {"type": "VacuumConfiguration", "direction": "z", "size": 5.0}, ], }, "build_parameters": {"use_orthogonal_c": True, "xy_supercell_matrix": [[1, 0], [0, 1]]}, } ], }, } SI_SLAB_001_WITH_VACUUM = copy.deepcopy(SI_SLAB_001_2_ATOMS) SI_SLAB_001_WITH_VACUUM["lattice"]["c"] = 13.157392279 # The crystal xy coordinates are the same as SI_SLAB_001, but the z-coordinates are different SI_SLAB_001_WITH_VACUUM["basis"]["coordinates"] = [ {"id": 0, "value": [0.583333333, 0.833333333, 0.149981861]}, {"id": 1, "value": [0.25, 0.5, 0.089989116]}, ] SI_SLAB_DEFAULT_PARAMETERS = { "basis": { "constraints": [], "coordinates": [ {"id": 0, "value": [0.5, 0, 0.309343941]}, {"id": 1, "value": [0.25, 0.25, 0.220959958]}, {"id": 2, "value": [0.5, 0.5, 0.132575975]}, {"id": 3, "value": [0.25, 0.75, 0.044191992]}, {"id": 4, "value": [0, 0, 0.132575975]}, {"id": 5, "value": [0.75, 0.25, 0.044191992]}, {"id": 6, "value": [0, 0.5, 0.309343941]}, {"id": 7, "value": [0.75, 0.75, 0.220959958]}, ], "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}, ], "labels": [], "units": "crystal", }, "isDefault": False, "isNonPeriodic": False, "lattice": { "a": 5.468763846, "b": 5.468763846, "c": 15.468763846, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "type": "TRI", "units": {"angle": "degree", "length": "angstrom"}, }, "metadata": { "boundaryConditions": {"offset": 0, "type": "pbc"}, "build": [ { "configuration": { "type": "SlabConfiguration", "stack_components": [ { "crystal": BULK_Si_CONVENTIONAL, "miller_indices": [0, 0, 1], "number_of_repetitions": 1, "termination_top": {"chemical_elements": "Si", "space_group_symmetry_label": "P4/mmm_2"}, "use_conventional_cell": True, }, {"type": "VacuumConfiguration", "direction": "z", "size": 10.0}, ], "xy_supercell_matrix": [[1, 0], [0, 1]], }, } ], }, "name": "Si(001), termination Si_P4/mmm_2, Slab", } SI_SLAB_001_ADDED_LAYER = { "name": "Si(001), termination Si_P4/mmm_2, Slab, Slab Stack", "basis": { "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}, {"id": 8, "value": "Si"}, {"id": 9, "value": "Si"}, {"id": 10, "value": "Si"}, {"id": 11, "value": "Si"}, {"id": 12, "value": "Si"}, {"id": 13, "value": "Si"}, {"id": 14, "value": "Si"}, {"id": 15, "value": "Si"}, {"id": 16, "value": "Si"}, {"id": 17, "value": "Si"}, {"id": 18, "value": "Si"}, {"id": 19, "value": "Si"}, {"id": 20, "value": "Si"}, {"id": 21, "value": "Si"}, {"id": 22, "value": "Si"}, {"id": 23, "value": "Si"}, ], "coordinates": [ {"id": 0, "value": [0.5, 0.0, 0.191606953]}, {"id": 1, "value": [0.25, 0.25, 0.127738302]}, {"id": 2, "value": [0.5, 0.5, 0.063869651]}, {"id": 3, "value": [0.25, 0.75, 1e-06]}, {"id": 4, "value": [0.0, 0.0, 0.063869651]}, {"id": 5, "value": [0.75, 0.25, 1e-06]}, {"id": 6, "value": [0, 0.5, 0.191606953]}, {"id": 7, "value": [0.75, 0.75, 0.127738302]}, {"id": 8, "value": [0.5, 0.0, 0.447081557]}, {"id": 9, "value": [0.25, 0.25, 0.383212906]}, {"id": 10, "value": [0.5, 0.5, 0.319344254]}, {"id": 11, "value": [0.25, 0.75, 0.255475604]}, {"id": 12, "value": [0.0, 0.0, 0.319344254]}, {"id": 13, "value": [0.75, 0.25, 0.255475604]}, {"id": 14, "value": [0.0, 0.5, 0.447081557]}, {"id": 15, "value": [0.75, 0.75, 0.383212906]}, {"id": 16, "value": [0.5, 0.0, 0.70255616]}, {"id": 17, "value": [0.25, 0.25, 0.638687509]}, {"id": 18, "value": [0.5, 0.5, 0.574818859]}, {"id": 19, "value": [0.25, 0.75, 0.510950207]}, {"id": 20, "value": [0.0, 0.0, 0.574818859]}, {"id": 21, "value": [0.75, 0.25, 0.510950207]}, {"id": 22, "value": [0.0, 0.5, 0.70255616]}, {"id": 23, "value": [0.75, 0.75, 0.638687509]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 5.468763846, "b": 5.468763846, "c": 21.406291538, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } SI_SLAB_001_ADDED_FRACTIONAL_LAYER = { "name": "Si(001), termination Si_P4/mmm_2, Slab, Slab Stack", "basis": { "elements": [ {"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}, {"id": 8, "value": "Si"}, {"id": 9, "value": "Si"}, {"id": 10, "value": "Si"}, {"id": 11, "value": "Si"}, {"id": 12, "value": "Si"}, {"id": 13, "value": "Si"}, {"id": 14, "value": "Si"}, {"id": 15, "value": "Si"}, {"id": 16, "value": "Si"}, {"id": 17, "value": "Si"}, {"id": 18, "value": "Si"}, {"id": 19, "value": "Si"}, {"id": 20, "value": "Si"}, {"id": 21, "value": "Si"}, {"id": 22, "value": "Si"}, {"id": 23, "value": "Si"}, {"id": 24, "value": "Si"}, {"id": 25, "value": "Si"}, {"id": 26, "value": "Si"}, {"id": 27, "value": "Si"}, ], "coordinates": [ {"id": 0, "value": [0.5, 0.0, 0.152616961]}, {"id": 1, "value": [0.25, 0.25, 0.101744844]}, {"id": 2, "value": [0.5, 0.5, 0.050872727]}, {"id": 3, "value": [0.25, 0.75, 6.1e-07]}, {"id": 4, "value": [0.0, 0.0, 0.050872727]}, {"id": 5, "value": [0.75, 0.25, 6.1e-07]}, {"id": 6, "value": [0.0, 0.5, 0.152616961]}, {"id": 7, "value": [0.75, 0.75, 0.101744844]}, {"id": 8, "value": [0.5, 0.0, 0.356105429]}, {"id": 9, "value": [0.25, 0.25, 0.305233312]}, {"id": 10, "value": [0.5, 0.5, 0.254361195]}, {"id": 11, "value": [0.25, 0.75, 0.203489078]}, {"id": 12, "value": [0.0, 0.0, 0.254361195]}, {"id": 13, "value": [0.75, 0.25, 0.203489078]}, {"id": 14, "value": [0.0, 0.5, 0.356105429]}, {"id": 15, "value": [0.75, 0.75, 0.305233312]}, {"id": 16, "value": [0.5, 0.0, 0.559593897]}, {"id": 17, "value": [0.25, 0.25, 0.50872178]}, {"id": 18, "value": [0.5, 0.5, 0.457849663]}, {"id": 19, "value": [0.25, 0.75, 0.406977546]}, {"id": 20, "value": [0.0, 0.0, 0.457849663]}, {"id": 21, "value": [0.75, 0.25, 0.406977546]}, {"id": 22, "value": [0.0, 0.5, 0.559593897]}, {"id": 23, "value": [0.75, 0.75, 0.50872178]}, {"id": 24, "value": [0.5, 0.5, 0.661337724]}, {"id": 25, "value": [0.25, 0.75, 0.610465607]}, {"id": 26, "value": [0.0, 0.0, 0.661337724]}, {"id": 27, "value": [0.75, 0.25, 0.610465607]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 5.468763846, "b": 5.468763846, "c": 26.875055384, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } SLAB_SrTiO3_011_TERMINATION_O2 = { "metadata": {"boundaryConditions": {"type": "pbc", "offset": 0}}, "name": "O3SrTi(011), termination O2_Pmmm_2, Slab", "basis": { "elements": [ {"id": 0, "value": "Sr"}, {"id": 1, "value": "Ti"}, {"id": 2, "value": "O"}, {"id": 3, "value": "O"}, {"id": 4, "value": "O"}, {"id": 5, "value": "Sr"}, {"id": 6, "value": "Ti"}, {"id": 7, "value": "O"}, {"id": 8, "value": "O"}, {"id": 9, "value": "O"}, ], "coordinates": [ {"id": 0, "value": [0, 0.999999, 6.1e-7]}, {"id": 1, "value": [0.5, 0.499999, 6.1e-7]}, {"id": 2, "value": [0.5, 0.249999, 0.152537778]}, {"id": 3, "value": [0.5, 0.749999, 0.152537778]}, {"id": 4, "value": [0, 0.499999, 6.1e-7]}, {"id": 5, "value": [0, 0.499999, 0.305074946]}, {"id": 6, "value": [0.5, 0.999999, 0.305074946]}, {"id": 7, "value": [0.5, 0.749999, 0.457612114]}, {"id": 8, "value": [0.5, 0.249999, 0.457612114]}, {"id": 9, "value": [0, 0.999999, 0.305074946]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 3.912701, "b": 5.53339482, "c": 9.068928726, "alpha": 90, "beta": 90, "gamma": 90, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } SLAB_SrTiO3_011_TERMINATION_SrTiO = { "metadata": {"boundaryConditions": {"type": "pbc", "offset": 0}}, "name": "O3SrTi(011), termination SrTiO_Pmmm_3, Slab", "basis": { "elements": [ {"id": 0, "value": "Sr"}, {"id": 1, "value": "Ti"}, {"id": 2, "value": "O"}, {"id": 3, "value": "O"}, {"id": 4, "value": "O"}, {"id": 5, "value": "Sr"}, {"id": 6, "value": "Ti"}, {"id": 7, "value": "O"}, {"id": 8, "value": "O"}, {"id": 9, "value": "O"}, ], "coordinates": [ {"id": 0, "value": [0, 0.749999, 0.152537778]}, {"id": 1, "value": [0.5, 0.249999, 0.152537778]}, {"id": 2, "value": [0.5, 0.499999, 6.1e-7]}, {"id": 3, "value": [0.5, 0.999999, 6.1e-7]}, {"id": 4, "value": [0, 0.249999, 0.152537778]}, {"id": 5, "value": [0, 0.249999, 0.457612114]}, {"id": 6, "value": [0.5, 0.749999, 0.457612114]}, {"id": 7, "value": [0.5, 0.999999, 0.305074946]}, {"id": 8, "value": [0.5, 0.499999, 0.305074946]}, {"id": 9, "value": [0, 0.749999, 0.457612114]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 3.912701, "b": 5.53339482, "c": 9.068928726, "alpha": 90, "beta": 90, "gamma": 90, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, } SLAB_SrTiO3_011_TERMINATION_O2_BOTTOM = { "name": "O3SrTi(011), bottom termination O2_Pmmm_2, Slab", "basis": { "elements": [ {"id": 0, "value": "Sr"}, {"id": 1, "value": "Ti"}, {"id": 2, "value": "O"}, {"id": 3, "value": "O"}, {"id": 4, "value": "O"}, {"id": 5, "value": "Sr"}, {"id": 6, "value": "Ti"}, {"id": 7, "value": "O"}, {"id": 8, "value": "O"}, {"id": 9, "value": "O"}, ], "coordinates": [ {"id": 0, "value": [0.5, 0.749999, 0.152537778]}, {"id": 1, "value": [0, 0.249999, 0.152537778]}, {"id": 2, "value": [0.5, 0.249999, 0.152537778]}, {"id": 3, "value": [0, 0.999999, 6.1e-7]}, {"id": 4, "value": [0, 0.499999, 6.1e-7]}, {"id": 5, "value": [0.5, 0.249999, 0.457612114]}, {"id": 6, "value": [0, 0.749999, 0.457612114]}, {"id": 7, "value": [0.5, 0.749999, 0.457612114]}, {"id": 8, "value": [0, 0.499999, 0.305074946]}, {"id": 9, "value": [0, 0.999999, 0.305074946]}, ], "units": "crystal", "labels": [], "constraints": [], }, "lattice": { "a": 3.912701, "b": 5.53339482, "c": 9.068928726, "alpha": 90, "beta": 90, "gamma": 90, "units": {"length": "angstrom", "angle": "degree"}, "type": "TRI", }, }