@mat3ra/made 2026.8.7-0 → 2026.8.18-0

package/tests/py/unit/fixtures/slab.py

@@ -1,606 +0,0 @@
-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",
-    },
-}

package/tests/py/unit/fixtures/strain.py

@@ -1,42 +0,0 @@
-from typing import Final
-
-BULK_Si_CONVENTIONAL_STRAINED: Final = {
-    "name": "Si8",
-    "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"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.5, 0.0, 0.0]},
-            {"id": 1, "value": [0.25, 0.25, 0.75]},
-            {"id": 2, "value": [0.5, 0.5, 0.5]},
-            {"id": 3, "value": [0.25, 0.75, 0.25]},
-            {"id": 4, "value": [0.0, 0.0, 0.5]},
-            {"id": 5, "value": [0.75, 0.25, 0.25]},
-            {"id": 6, "value": [0.0, 0.5, 0.0]},
-            {"id": 7, "value": [0.75, 0.75, 0.75]},
-        ],
-        "units": "crystal",
-        "constraints": [],
-        "labels": [],
-    },
-    "lattice": {
-        "a": 6.01564,
-        "b": 6.01564,
-        "c": 5.468763846,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-    "isNonPeriodic": False,
-    "metadata": {"boundaryConditions": {"type": "pbc", "offset": 0}},
-}