mat3ra-esse 2025.5.16.post1__tar.gz → 2025.5.17.post1__tar.gz

{mat3ra_esse-2025.5.16.post1 → mat3ra_esse-2025.5.17.post1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.16.post1
+Version: 2025.5.17.post1
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json

@@ -0,0 +1,11 @@
+{
+    "...": "include(../../../configuration.json)",
+    "isExternal": false,
+    "type": "adatom",
+    "coordinate": [
+        0.25,
+        0.25,
+        0.25
+    ],
+    "use_cartesian_coordinates": false
+}

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/by_host/two-dimensional/point/configuration.json

@@ -0,0 +1,8 @@
+{
+    "...": "include(../../../configuration.json)",
+    "position_on_surface": [
+        0.25,
+        0.25
+    ],
+    "distance_z": 1.0
+}

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/one-dimensional/terrace/configuration.json

@@ -0,0 +1,19 @@
+{
+    "host": {
+        "...": "include(../../../../material.json)"
+    },
+    "number_of_added_layers": 3,
+    "defect_type": "terrace",
+    "cut_direction": [
+        1,
+        0,
+        0
+    ],
+    "pivot_coordinate": [
+        0.5,
+        0.5,
+        0.5
+    ],
+    "use_cartesian_coordinates": false,
+    "rotate_to_match_pbc": true
+}

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/zero-dimensional/complex/pair/configuration.json

@@ -0,0 +1,9 @@
+{
+    "...": "include(../../../configuration.json)",
+    "point_defect_configuration_1": {
+        "...": "include(../../point/configuration.json)"
+    },
+    "point_defect_configuration_2": {
+        "...": "include(../../point/configuration.json)"
+    }
+}

{mat3ra_esse-2025.5.16.post1/example/materials_category/defects/zero_dimensional → mat3ra_esse-2025.5.17.post1/example/materials_category/defects/zero-dimensional}/point/configuration.json

@@ -7,5 +7,5 @@
         0.25
     ],
     "use_cartesian_coordinates": false,
-    "placement_method": "crystal_site"
+    "placement_method": "coordinate"
 }

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/zero-dimensional/point/interstitial/configuration.json

@@ -0,0 +1,14 @@
+{
+    "type": "interstitial",
+    "isExternal": true,
+    "chemical_element": "P",
+    "coordinate": [
+        0,
+        0,
+        0
+    ],
+    "use_cartesian_coordinates": false,
+    "host": {
+        "...": "include(../../../../../material.json)"
+    }
+}

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/zero-dimensional/point/substitution/configuration.json

@@ -0,0 +1,13 @@
+{
+    "type": "substitution",
+    "chemical_element": "C",
+    "coordinate": [
+        0,
+        0,
+        0
+    ],
+    "use_cartesian_coordinates": false,
+    "host": {
+        "...": "include(../../../../../material.json)"
+    }
+}

mat3ra_esse-2025.5.17.post1/example/materials_category/defects/zero-dimensional/point/vacancy/configuration.json

@@ -0,0 +1,12 @@
+{
+    "type": "vacancy",
+    "coordinate": [
+        0,
+        0,
+        0
+    ],
+    "use_cartesian_coordinates": false,
+    "host": {
+        "...": "include(../../../../../material.json)"
+    }
+}

{mat3ra_esse-2025.5.16.post1 → mat3ra_esse-2025.5.17.post1}/schema/definitions/chemical_elements.json

@@ -1,5 +1,5 @@
 {
-    "$id": "enums/chemical-elements",
+    "$id": "definitions/chemical-elements",
     "title": "Chemical Element Symbols",
     "periodic_table": {
         "enum": [

mat3ra_esse-2025.5.17.post1/schema/definitions/material.json

@@ -0,0 +1,22 @@
+{
+    "$id": "definitions/materials",
+    "title": "Materials Definitions",
+    "form_factor": {
+        "description": "Form factor of the material",
+        "enum": [
+            "bulk",
+            "slab",
+            "monolayer",
+            "nanoribbon"
+        ]
+    },
+    "dimensionality": {
+        "description": "Dimensionality of the material",
+        "enum": [
+            "zero-dimensional",
+            "one-dimensional",
+            "two-dimensional",
+            "three-dimensional"
+        ]
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category/defects/by-host/two-dimensional/adatom/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Adatom Defect Configuration Schema",
+    "description": "Configuration for adatom defects",
+    "allOf": [
+        {
+            "$ref": "../../../zero-dimensional/point/configuration.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "const": "adatom"
+        }
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/by_host/two-dimensional/layered/configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category/defects/by-host/two-dimensional/layered/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Two Dimensional Layered Defect Configuration Schema",
+    "description": "Two Dimensional Layered Defect Configuration Schema",
+    "allOf": [
+        {
+            "$ref": "../../../configuration.json"
+        }
+    ],
+    "properties": {
+        "number_of_added_layers": {
+            "$ref": "../../../../../material/reusable/slab/number_of_layers.json"
+        }
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/by_host/two-dimensional/point/configuration.json

@@ -0,0 +1,26 @@
+{
+    "$id": "materials-category/defects/by-host/two-dimensional/point/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Two Dimensional Defect Configuration Schema",
+    "description": "Configuration for defects in two-dimensional hosts",
+    "allOf": [
+        {
+            "$ref": "../../../../defects/configuration.json"
+        }
+    ],
+    "properties": {
+        "position_on_surface": {
+            "description": "Position on the surface in 2D crystal coordinates",
+            "$ref": "../../../../../core/abstract/coordinate_2d.json"
+        },
+        "distance_z": {
+            "description": "Distance from the surface in Angstroms",
+            "type": "number",
+            "minimum": 0
+        }
+    },
+    "required": [
+        "position_on_surface",
+        "distance_z"
+    ]
+}

{mat3ra_esse-2025.5.16.post1 → mat3ra_esse-2025.5.17.post1}/schema/materials_category/defects/configuration.json

@@ -7,7 +7,20 @@
     "properties": {
         "host": {
             "description": "The base host for the defect",
-            "$ref": "../../material.json"
+            "oneOf": [
+                {
+                    "$ref": "../../material.json"
+                },
+                {
+                    "description": "Omit the host material when inferred from another defect (e.g. defect pair)",
+                    "type": "null"
+                }
+            ]
+        },
+        "use_cartesian_coordinates": {
+            "description": "Whether to use Cartesian coordinates",
+            "type": "boolean",
+            "default": false
         },
         "isExternal": {
             "description": "Whether the defect is external to the host material",

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/one-dimensional/terrace/configuration.json

@@ -0,0 +1,44 @@
+{
+    "$id": "materials-category/defects/one-dimensional/terrace/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Terrace Configuration Schema",
+    "description": "Configuration for creating a terrace",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../by_host/two-dimensional/layered/configuration.json"
+        }
+    ],
+    "properties": {
+        "cut_direction": {
+            "allOf": [
+                {
+                    "$ref": "../../../../material/reusable/slab/miller_indices.json"
+                }
+            ],
+            "default": [
+                1,
+                0,
+                0
+            ]
+        },
+        "pivot_coordinate": {
+            "description": "Pivot coordinate where the cut plane passes through",
+            "allOf": [
+                {
+                    "$ref": "../../../../core/abstract/coordinate_3d.json"
+                }
+            ],
+            "default": [
+                0.5,
+                0.5,
+                0.5
+            ]
+        },
+        "rotate_to_match_pbc": {
+            "description": "Whether to rotate the slab to match periodic boundary conditions",
+            "type": "boolean",
+            "default": true
+        }
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/zero-dimensional/complex/pair/configuration.json

@@ -0,0 +1,20 @@
+{
+    "$id": "materials-category/defects/zero-dimensional/complex/pair/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Pair Defect Schema",
+    "description": "Schema for pair defects, which are a type of zero-dimensional defect",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../../configuration.json"
+        }
+    ],
+    "properties": {
+        "point_defect_configuration_1": {
+            "$ref": "../../point/configuration.json"
+        },
+        "point_defect_configuration_2": {
+            "$ref": "../../point/configuration.json"
+        }
+    }
+}

{mat3ra_esse-2025.5.16.post1/schema/materials_category/defects/zero_dimensional → mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/zero-dimensional}/point/configuration.json

@@ -3,7 +3,6 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Point Defect Configuration Schema",
     "description": "Configuration for point defects that require a crystal reference",
-    "type": "object",
     "allOf": [
         {
             "$ref": "../../configuration.json"
@@ -12,7 +11,7 @@
     "properties": {
         "type": {
             "description": "The type of point defect",
-            "$ref": "enums/type.json"
+            "type": "string"
         },
         "coordinate": {
             "description": "The crystal coordinate of the defect",
@@ -26,5 +25,10 @@
             "type": "boolean",
             "default": false
         }
-    }
+    },
+    "required": [
+        "type",
+        "coordinate",
+        "use_cartesian_coordinates"
+    ]
 }

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category/defects/zero-dimensional/point/interstitial/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Interstitial Point Defect Configuration Schema",
+    "description": "Interstitial Point Defect Configuration Schema",
+    "allOf": [
+        {
+            "$ref": "../configuration.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "const": "interstitial"
+        }
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category/defects/zero-dimensional/point/substitution/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Substitution Point Defect Configuration Schema",
+    "description": "Substitution Point Defect Configuration Schema",
+    "allOf": [
+        {
+            "$ref": "../configuration.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "const": "substitution"
+        }
+    }
+}

mat3ra_esse-2025.5.17.post1/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "materials-category/defects/zero-dimensional/point/vacancy/configuration",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Vacancy Point Defect Configuration Schema",
+    "description": "Vacancy Point Defect Configuration Schema",
+    "allOf": [
+        {
+            "$ref": "../configuration.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "const": "vacancy"
+        }
+    }
+}