@mat3ra/made 2026.8.13-0 → 2026.8.26-0

package/tests/py/unit/fixtures/nanoribbon/armchair.py

@@ -1,102 +0,0 @@
-GRAPHENE_NANORIBBON_ARMCHAIR = {
-    "name": "Graphene - Armchair Nanoribbon (11)",
-    "basis": {
-        "elements": [
-            {"id": 0, "value": "C"},
-            {"id": 1, "value": "C"},
-            {"id": 2, "value": "C"},
-            {"id": 3, "value": "C"},
-            {"id": 4, "value": "C"},
-            {"id": 5, "value": "C"},
-            {"id": 6, "value": "C"},
-            {"id": 7, "value": "C"},
-            {"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"},
-            {"id": 28, "value": "C"},
-            {"id": 29, "value": "C"},
-            {"id": 30, "value": "C"},
-            {"id": 31, "value": "C"},
-            {"id": 32, "value": "C"},
-            {"id": 33, "value": "C"},
-            {"id": 34, "value": "C"},
-            {"id": 35, "value": "C"},
-            {"id": 36, "value": "C"},
-            {"id": 37, "value": "C"},
-            {"id": 38, "value": "C"},
-            {"id": 39, "value": "C"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.145390619, 0.279079446, 1e-06]},
-            {"id": 1, "value": [0.274339538, 0.279079446, 1e-06]},
-            {"id": 2, "value": [0.822372103, 0.389539724, 1e-06]},
-            {"id": 3, "value": [0.177627897, 0.389539724, 1e-06]},
-            {"id": 4, "value": [0.725660463, 0.5, 1e-06]},
-            {"id": 5, "value": [0.854609381, 0.5, 1e-06]},
-            {"id": 6, "value": [0.628948822, 0.610460276, 1e-06]},
-            {"id": 7, "value": [0.757897741, 0.610460276, 1e-06]},
-            {"id": 8, "value": [0.532237182, 0.720920554, 1e-06]},
-            {"id": 9, "value": [0.6611861, 0.720920554, 1e-06]},
-            {"id": 10, "value": [0.3388139, 0.279079446, 1e-06]},
-            {"id": 11, "value": [0.467762819, 0.279079446, 1e-06]},
-            {"id": 12, "value": [0.24210226, 0.389539724, 1e-06]},
-            {"id": 13, "value": [0.371051178, 0.389539724, 1e-06]},
-            {"id": 14, "value": [0.145390619, 0.5, 1e-06]},
-            {"id": 15, "value": [0.274339538, 0.5, 1e-06]},
-            {"id": 16, "value": [0.822372103, 0.610460276, 1e-06]},
-            {"id": 17, "value": [0.177627897, 0.610460276, 1e-06]},
-            {"id": 18, "value": [0.725660463, 0.720920554, 1e-06]},
-            {"id": 19, "value": [0.854609381, 0.720920554, 1e-06]},
-            {"id": 20, "value": [0.532237182, 0.279079446, 1e-06]},
-            {"id": 21, "value": [0.6611861, 0.279079446, 1e-06]},
-            {"id": 22, "value": [0.435525541, 0.389539724, 1e-06]},
-            {"id": 23, "value": [0.56447446, 0.389539724, 1e-06]},
-            {"id": 24, "value": [0.3388139, 0.5, 1e-06]},
-            {"id": 25, "value": [0.467762819, 0.5, 1e-06]},
-            {"id": 26, "value": [0.24210226, 0.610460276, 1e-06]},
-            {"id": 27, "value": [0.371051178, 0.610460276, 1e-06]},
-            {"id": 28, "value": [0.145390619, 0.720920554, 1e-06]},
-            {"id": 29, "value": [0.274339538, 0.720920554, 1e-06]},
-            {"id": 30, "value": [0.725660463, 0.279079446, 1e-06]},
-            {"id": 31, "value": [0.854609381, 0.279079446, 1e-06]},
-            {"id": 32, "value": [0.628948822, 0.389539724, 1e-06]},
-            {"id": 33, "value": [0.757897741, 0.389539724, 1e-06]},
-            {"id": 34, "value": [0.532237182, 0.5, 1e-06]},
-            {"id": 35, "value": [0.6611861, 0.5, 1e-06]},
-            {"id": 36, "value": [0.435525541, 0.610460276, 1e-06]},
-            {"id": 37, "value": [0.56447446, 0.610460276, 1e-06]},
-            {"id": 38, "value": [0.3388139, 0.720920554, 1e-06]},
-            {"id": 39, "value": [0.467762819, 0.720920554, 1e-06]},
-        ],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-    "lattice": {
-        "a": 22.093893476,
-        "b": 11.1682275,
-        "c": 20.0,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-}

package/tests/py/unit/fixtures/nanoribbon/nanoribbon.py

@@ -1,145 +0,0 @@
-from typing import Any, Dict
-
-from ..monolayer import GRAPHENE
-
-GRAPHENE_ZIGZAG_NANORIBBON: Dict[str, Any] = {
-    "name": "Graphene (Zigzag nanoribbon)",
-    "basis": {
-        "elements": [
-            {"id": 0, "value": "C"},
-            {"id": 1, "value": "C"},
-            {"id": 2, "value": "C"},
-            {"id": 3, "value": "C"},
-            {"id": 4, "value": "C"},
-            {"id": 5, "value": "C"},
-            {"id": 6, "value": "C"},
-            {"id": 7, "value": "C"},
-            {"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"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.062499937, 0.366666681, 0.5]},
-            {"id": 1, "value": [0.312499937, 0.366666681, 0.5]},
-            {"id": 2, "value": [0.187500062, 0.433333286, 0.5]},
-            {"id": 3, "value": [0.187499937, 0.566666695, 0.5]},
-            {"id": 4, "value": [0.062500062, 0.6333333, 0.5]},
-            {"id": 5, "value": [0.562499937, 0.366666681, 0.5]},
-            {"id": 6, "value": [0.437500062, 0.433333286, 0.5]},
-            {"id": 7, "value": [0.437499937, 0.566666695, 0.5]},
-            {"id": 8, "value": [0.312500062, 0.6333333, 0.5]},
-            {"id": 9, "value": [0.812499938, 0.366666681, 0.5]},
-            {"id": 10, "value": [0.687500062, 0.433333286, 0.5]},
-            {"id": 11, "value": [0.687499937, 0.566666695, 0.5]},
-            {"id": 12, "value": [0.562500062, 0.6333333, 0.5]},
-            {"id": 13, "value": [0.937500063, 0.433333286, 0.5]},
-            {"id": 14, "value": [0.937499937, 0.566666695, 0.5]},
-            {"id": 15, "value": [0.812500063, 0.6333333, 0.5]},
-        ],
-        "units": "crystal",
-        "constraints": [],
-        "labels": [],
-    },
-    "lattice": {
-        "a": 9.869164,
-        "b": 10.683683422,
-        "c": 20.0,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-    "isNonPeriodic": False,
-    "metadata": {
-        "boundaryConditions": {"type": "pbc", "offset": 0},
-        "build": [
-            {
-                "configuration": {
-                    "material": GRAPHENE,
-                    "width": 2,
-                    "length": 4,
-                    "vacuum_width": 3,
-                    "vacuum_length": 0,
-                    "edge_type": "zigzag",
-                }
-            }
-        ],
-    },
-}
-
-GRAPHENE_ARMCHAIR_NANORIBBON = {
-    "name": "Graphene (Armchair nanoribbon)",
-    "basis": {
-        "elements": [
-            {"id": 0, "value": "C"},
-            {"id": 1, "value": "C"},
-            {"id": 2, "value": "C"},
-            {"id": 3, "value": "C"},
-            {"id": 4, "value": "C"},
-            {"id": 5, "value": "C"},
-            {"id": 6, "value": "C"},
-            {"id": 7, "value": "C"},
-            {"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"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.958333362, 0.35000006, 0.5]},
-            {"id": 1, "value": [0.791666617, 0.34999996, 0.5]},
-            {"id": 2, "value": [0.958333362, 0.550000054, 0.5]},
-            {"id": 3, "value": [0.791666617, 0.549999954, 0.5]},
-            {"id": 4, "value": [0.708333369, 0.450000057, 0.5]},
-            {"id": 5, "value": [0.541666624, 0.449999957, 0.5]},
-            {"id": 6, "value": [0.458333376, 0.35000006, 0.5]},
-            {"id": 7, "value": [0.291666631, 0.34999996, 0.5]},
-            {"id": 8, "value": [0.708333369, 0.650000051, 0.5]},
-            {"id": 9, "value": [0.541666624, 0.649999951, 0.5]},
-            {"id": 10, "value": [0.458333376, 0.550000054, 0.5]},
-            {"id": 11, "value": [0.291666631, 0.549999954, 0.5]},
-            {"id": 12, "value": [0.208333383, 0.450000057, 0.5]},
-            {"id": 13, "value": [0.041666638, 0.449999957, 0.5]},
-            {"id": 14, "value": [0.208333383, 0.650000051, 0.5]},
-            {"id": 15, "value": [0.041666638, 0.649999951, 0.5]},
-        ],
-        "units": "crystal",
-        "constraints": [],
-        "labels": [],
-    },
-    "lattice": {
-        "a": 8.546946738,
-        "b": 12.336455,
-        "c": 20.0,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-    "isNonPeriodic": False,
-    "metadata": {
-        "boundaryConditions": {"type": "pbc", "offset": 0},
-        "build": [
-            {
-                "configuration": {
-                    "material": GRAPHENE,
-                    "width": 2,
-                    "length": 4,
-                    "vacuum_width": 3,
-                    "vacuum_length": 0,
-                    "edge_type": "armchair",
-                }
-            }
-        ],
-    },
-}

package/tests/py/unit/fixtures/nanoribbon/zigzag.py

@@ -1,54 +0,0 @@
-GRAPHENE_NANORIBBON_ZIGZAG = {
-    "name": "Graphene - Zigzag Nanoribbon (01)",
-    "basis": {
-        "elements": [
-            {"id": 0, "value": "C"},
-            {"id": 1, "value": "C"},
-            {"id": 2, "value": "C"},
-            {"id": 3, "value": "C"},
-            {"id": 4, "value": "C"},
-            {"id": 5, "value": "C"},
-            {"id": 6, "value": "C"},
-            {"id": 7, "value": "C"},
-            {"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"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.2096165, 0.346390806, 1e-06]},
-            {"id": 1, "value": [0.292583285, 0.423195346, 1e-06]},
-            {"id": 2, "value": [0.790383415, 0.576804655, 1e-06]},
-            {"id": 3, "value": [0.209616584, 0.653609193, 1e-06]},
-            {"id": 4, "value": [0.375549904, 0.346390806, 1e-06]},
-            {"id": 5, "value": [0.45851669, 0.423195346, 1e-06]},
-            {"id": 6, "value": [0.292583202, 0.576804655, 1e-06]},
-            {"id": 7, "value": [0.375549987, 0.653609193, 1e-06]},
-            {"id": 8, "value": [0.54148331, 0.346390806, 1e-06]},
-            {"id": 9, "value": [0.624450094, 0.423195346, 1e-06]},
-            {"id": 10, "value": [0.458516608, 0.576804655, 1e-06]},
-            {"id": 11, "value": [0.541483392, 0.653609193, 1e-06]},
-            {"id": 12, "value": [0.707416713, 0.346390806, 1e-06]},
-            {"id": 13, "value": [0.7903835, 0.423195346, 1e-06]},
-            {"id": 14, "value": [0.624450012, 0.576804655, 1e-06]},
-            {"id": 15, "value": [0.707416796, 0.653609193, 1e-06]},
-        ],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-    "lattice": {
-        "a": 14.869164,
-        "b": 9.273473369,
-        "c": 20.0,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-}

package/tests/py/unit/fixtures/pair_defects.py

@@ -1,41 +0,0 @@
-PAIR_DEFECT_VACANCY_INTERSTITIAL_BULK_PRIMITIVE_Si = {
-    "name": "Silicon FCC, Pair Defect: Vac + Ge",
-    "lattice": {
-        "a": 3.867,
-        "b": 3.867,
-        "c": 3.867,
-        "alpha": 60.0,
-        "beta": 60.0,
-        "gamma": 60.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "FCC",
-    },
-    "basis": {
-        "elements": [{"id": 0, "value": "Si"}, {"id": 2, "value": "Ge"}],
-        "coordinates": [{"id": 0, "value": [0.25, 0.25, 0.25]}, {"id": 2, "value": [0.5, 0.5, 0.5]}],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-}
-
-PAIR_DEFECT_SUBSTITUTION_VACANCY_BULK_PRIMITIVE_Si = {
-    "name": "Silicon FCC, Pair Defect: Ge + Vac",
-    "lattice": {
-        "a": 3.867,
-        "b": 3.867,
-        "c": 3.867,
-        "alpha": 60.0,
-        "beta": 60.0,
-        "gamma": 60.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "FCC",
-    },
-    "basis": {
-        "elements": [{"id": 0, "value": "Ge"}],
-        "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-}

package/tests/py/unit/fixtures/passivated/nanoribbon.py

@@ -1,69 +0,0 @@
-GRAPHENE_ZIGZAG_NANORIBBON_PASSIVATED = {
-    "name": "Graphene (Zigzag nanoribbon), H-passivated",
-    "basis": {
-        "elements": [
-            {"id": 0, "value": "C"},
-            {"id": 1, "value": "C"},
-            {"id": 2, "value": "C"},
-            {"id": 3, "value": "C"},
-            {"id": 4, "value": "C"},
-            {"id": 5, "value": "C"},
-            {"id": 6, "value": "C"},
-            {"id": 7, "value": "C"},
-            {"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": "H"},
-            {"id": 17, "value": "H"},
-            {"id": 18, "value": "H"},
-            {"id": 19, "value": "H"},
-            {"id": 20, "value": "H"},
-            {"id": 21, "value": "H"},
-            {"id": 22, "value": "H"},
-            {"id": 23, "value": "H"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.062499937, 0.366666681, 0.5]},
-            {"id": 1, "value": [0.312499937, 0.366666681, 0.5]},
-            {"id": 2, "value": [0.187500062, 0.433333286, 0.5]},
-            {"id": 3, "value": [0.187499937, 0.566666695, 0.5]},
-            {"id": 4, "value": [0.062500062, 0.6333333, 0.5]},
-            {"id": 5, "value": [0.562499937, 0.366666681, 0.5]},
-            {"id": 6, "value": [0.437500062, 0.433333286, 0.5]},
-            {"id": 7, "value": [0.437499937, 0.566666695, 0.5]},
-            {"id": 8, "value": [0.312500062, 0.6333333, 0.5]},
-            {"id": 9, "value": [0.812499938, 0.366666681, 0.5]},
-            {"id": 10, "value": [0.687500062, 0.433333286, 0.5]},
-            {"id": 11, "value": [0.687499937, 0.566666695, 0.5]},
-            {"id": 12, "value": [0.562500062, 0.6333333, 0.5]},
-            {"id": 13, "value": [0.937500063, 0.433333286, 0.5]},
-            {"id": 14, "value": [0.937499937, 0.566666695, 0.5]},
-            {"id": 15, "value": [0.812500063, 0.6333333, 0.5]},
-            {"id": 16, "value": [0.062500067, 0.228137674, 0.5]},
-            {"id": 17, "value": [0.312500067, 0.228137674, 0.5]},
-            {"id": 18, "value": [0.062499932, 0.771862307, 0.5]},
-            {"id": 19, "value": [0.562500067, 0.228137674, 0.5]},
-            {"id": 20, "value": [0.312499932, 0.771862307, 0.5]},
-            {"id": 21, "value": [0.812500068, 0.228137674, 0.5]},
-            {"id": 22, "value": [0.562499932, 0.771862307, 0.5]},
-            {"id": 23, "value": [0.812499933, 0.771862307, 0.5]},
-        ],
-        "units": "crystal",
-        "labels": [],
-    },
-    "lattice": {
-        "a": 9.869164,
-        "b": 10.683683422,
-        "c": 20.0,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-}

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

@@ -1,58 +0,0 @@
-PASSIVATED_SI_CONVENTIONAL_SLAB_001 = {
-    "name": "Si(001), termination Si_P4/mmm_2, Slab, H-passivated",
-    "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": "H"},
-            {"id": 17, "value": "H"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.5, 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-7]},
-            {"id": 4, "value": [0, 0, 0.085785068]},
-            {"id": 5, "value": [0.75, 0.25, 6.86e-7]},
-            {"id": 6, "value": [0, 0.5, 0.257353832]},
-            {"id": 7, "value": [0.75, 0.75, 0.17156945]},
-            {"id": 8, "value": [0.5, 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, 0.428922596]},
-            {"id": 13, "value": [0.75, 0.25, 0.343138214]},
-            {"id": 14, "value": [0, 0.5, 0.600491359]},
-            {"id": 15, "value": [0.75, 0.75, 0.514706977]},
-            {"id": 16, "value": [0.5, 0, 0.693353943]},
-            {"id": 17, "value": [0, 0.5, 0.693353943]},
-        ],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-    "lattice": {
-        "a": 5.468763846,
-        "b": 5.468763846,
-        "c": 15.937527692,
-        "alpha": 90,
-        "beta": 90,
-        "gamma": 90,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-}

package/tests/py/unit/fixtures/point_defects.py

@@ -1,158 +0,0 @@
-from unit.utils import OSPlatform
-
-VACANCY_DEFECT_BULK_PRIMITIVE_Si = {
-    "name": "Silicon FCC with vacancy defect",
-    "lattice": {
-        "a": 3.867,
-        "b": 3.867,
-        "c": 3.867,
-        "alpha": 60.0,
-        "beta": 60.0,
-        "gamma": 60.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "FCC",
-    },
-    "basis": {
-        "elements": [{"id": 0, "value": "Si"}],
-        "coordinates": [{"id": 0, "value": [0.25, 0.25, 0.25]}],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-}
-
-SUBSTITUTION_DEFECT_BULK_PRIMITIVE_Si = {
-    "name": "Silicon FCC with substitutional defect",
-    "lattice": {
-        "a": 3.867,
-        "b": 3.867,
-        "c": 3.867,
-        "alpha": 60.0,
-        "beta": 60.0,
-        "gamma": 60.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "FCC",
-    },
-    "basis": {
-        "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Ge"}],
-        "coordinates": [{"id": 0, "value": [0.25, 0.25, 0.25]}, {"id": 1, "value": [0.0, 0.0, 0.0]}],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-}
-
-INTERSTITIAL_DEFECT_BULK_PRIMITIVE_Si = {
-    "name": "Silicon FCC with interstitial defect",
-    "lattice": {
-        "a": 3.867,
-        "b": 3.867,
-        "c": 3.867,
-        "alpha": 60.0,
-        "beta": 60.0,
-        "gamma": 60.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "FCC",
-    },
-    "basis": {
-        "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "C"}],
-        "coordinates": [
-            {"id": 0, "value": [0.0, 0.0, 0.0]},
-            {"id": 1, "value": [0.25, 0.25, 0.25]},
-            {"id": 2, "value": [0.5, 0.5, 0.5]},
-        ],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-}
-
-INTERSTITIAL_VORONOI_DEFECT_BULK_PRIMITIVE_Si = {
-    OSPlatform.DARWIN: {
-        "name": "Silicon FCC with interstitial defect",
-        "basis": {
-            "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Ge"}],
-            "coordinates": [
-                {"id": 0, "value": [0.0, 0.0, 0.0]},
-                {"id": 1, "value": [0.25, 0.25, 0.25]},
-                {"id": 2, "value": [0.625, 0.625, 0.125]},
-            ],
-            "units": "crystal",
-            "labels": [],
-            "constraints": [],
-        },
-        "lattice": {
-            "a": 3.867,
-            "b": 3.867,
-            "c": 3.867,
-            "alpha": 60.0,
-            "beta": 60.0,
-            "gamma": 60.0,
-            "units": {"length": "angstrom", "angle": "degree"},
-            "type": "FCC",
-        },
-    },
-    OSPlatform.OTHER: {
-        "name": "Silicon FCC with interstitial defect",
-        "basis": {
-            "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Ge"}],
-            "coordinates": [
-                {"id": 0, "value": [0.0, 0.0, 0.0]},
-                {"id": 1, "value": [0.25, 0.25, 0.25]},
-                {"id": 2, "value": [0.5, 0.5, 0.5]},
-            ],
-            "units": "crystal",
-            "labels": [],
-            "constraints": [],
-        },
-        "lattice": {
-            "a": 3.867,
-            "b": 3.867,
-            "c": 3.867,
-            "alpha": 60.0,
-            "beta": 60.0,
-            "gamma": 60.0,
-            "units": {"length": "angstrom", "angle": "degree"},
-            "type": "FCC",
-        },
-    },
-}
-
-MULTIPLE_POINT_DEFECTS_BULK_Si_CONVENTIONAL = {
-    "name": "Si8 with vacancy defect with interstitial defect with substitutional defect",
-    "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": "N"},
-            {"id": 7, "value": "Ge"},
-        ],
-        "coordinates": [
-            {"id": 0, "value": [0.5, 0.0, 0.0]},
-            {"id": 1, "value": [0.25, 0.25, 0.75]},
-            {"id": 2, "value": [0.25, 0.75, 0.25]},
-            {"id": 3, "value": [0.0, 0.0, 0.5]},
-            {"id": 4, "value": [0.75, 0.25, 0.25]},
-            {"id": 5, "value": [0.0, 0.5, 0.0]},
-            {"id": 6, "value": [0.25, 0.25, 0.25]},
-            {"id": 7, "value": [0.5, 0.5, 0.5]},
-        ],
-        "units": "crystal",
-        "labels": [],
-        "constraints": [],
-    },
-    "lattice": {
-        "a": 5.468763846,
-        "b": 5.468763846,
-        "c": 5.468763846,
-        "alpha": 90.0,
-        "beta": 90.0,
-        "gamma": 90.0,
-        "units": {"length": "angstrom", "angle": "degree"},
-        "type": "TRI",
-    },
-}