@mat3ra/esse 2026.5.18-3 → 2026.5.28-0

package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json

@@ -20,9 +20,36 @@
                     "type": "object",
                     "required": [
                         "basis",
-                        "lattice"
+                        "lattice",
+                        "metadata",
+                        "name"
                     ],
                     "properties": {
+                        "_id": {
+                            "description": "entity identity",
+                            "type": "string"
+                        },
+                        "slug": {
+                            "description": "entity slug",
+                            "type": "string"
+                        },
+                        "systemName": {
+                            "type": "string"
+                        },
+                        "schemaVersion": {
+                            "description": "entity's schema version. Used to distinct between different schemas.",
+                            "type": "string",
+                            "default": "2022.8.16"
+                        },
+                        "name": {
+                            "description": "entity name",
+                            "type": "string"
+                        },
+                        "isDefault": {
+                            "description": "Identifies that entity is defaultable",
+                            "type": "boolean",
+                            "default": false
+                        },
                         "formula": {
                             "description": "reduced chemical formula",
                             "type": "string"
@@ -746,33 +773,95 @@
                                 }
                             }
                         },
-                        "_id": {
-                            "description": "entity identity",
-                            "type": "string"
-                        },
-                        "slug": {
-                            "description": "entity slug",
-                            "type": "string"
-                        },
-                        "systemName": {
-                            "type": "string"
-                        },
-                        "schemaVersion": {
-                            "description": "entity's schema version. Used to distinct between different schemas.",
-                            "type": "string",
-                            "default": "2022.8.16"
-                        },
-                        "name": {
-                            "description": "entity name",
-                            "type": "string"
-                        },
-                        "isDefault": {
-                            "description": "Identifies that entity is defaultable",
-                            "type": "boolean",
-                            "default": false
-                        },
                         "metadata": {
-                            "type": "object"
+                            "type": "object",
+                            "default": {},
+                            "anyOf": [
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata boundary conditions",
+                                    "type": "object",
+                                    "properties": {
+                                        "boundaryConditions": {
+                                            "type": "object",
+                                            "required": [
+                                                "type",
+                                                "offset"
+                                            ],
+                                            "properties": {
+                                                "type": {
+                                                    "type": "string",
+                                                    "enum": [
+                                                        "pbc",
+                                                        "bc1",
+                                                        "bc2",
+                                                        "bc3"
+                                                    ],
+                                                    "default": "pbc",
+                                                    "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                                                },
+                                                "offset": {
+                                                    "type": "number"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                },
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata slab properties",
+                                    "type": "object",
+                                    "properties": {
+                                        "isSlab": {
+                                            "description": "Whether the material was created as a surface slab",
+                                            "type": "boolean"
+                                        },
+                                        "h": {
+                                            "description": "Miller index h used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "k": {
+                                            "description": "Miller index k used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "l": {
+                                            "description": "Miller index l used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "thickness": {
+                                            "description": "Slab thickness in number of layers",
+                                            "type": "number"
+                                        },
+                                        "vacuumRatio": {
+                                            "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
+                                            "type": "number"
+                                        },
+                                        "vx": {
+                                            "description": "Termination vector component along a",
+                                            "type": "number"
+                                        },
+                                        "vy": {
+                                            "description": "Termination vector component along b",
+                                            "type": "number"
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                },
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata bulk properties",
+                                    "type": "object",
+                                    "properties": {
+                                        "bulkId": {
+                                            "description": "Source bulk material id used to generate the slab",
+                                            "type": "string"
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                }
+                            ],
+                            "additionalProperties": true
                         }
                     }
                 },
@@ -794,9 +883,36 @@
                             "type": "object",
                             "required": [
                                 "basis",
-                                "lattice"
+                                "lattice",
+                                "metadata",
+                                "name"
                             ],
                             "properties": {
+                                "_id": {
+                                    "description": "entity identity",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "entity slug",
+                                    "type": "string"
+                                },
+                                "systemName": {
+                                    "type": "string"
+                                },
+                                "schemaVersion": {
+                                    "description": "entity's schema version. Used to distinct between different schemas.",
+                                    "type": "string",
+                                    "default": "2022.8.16"
+                                },
+                                "name": {
+                                    "description": "entity name",
+                                    "type": "string"
+                                },
+                                "isDefault": {
+                                    "description": "Identifies that entity is defaultable",
+                                    "type": "boolean",
+                                    "default": false
+                                },
                                 "formula": {
                                     "description": "reduced chemical formula",
                                     "type": "string"
@@ -1520,33 +1636,95 @@
                                         }
                                     }
                                 },
-                                "_id": {
-                                    "description": "entity identity",
-                                    "type": "string"
-                                },
-                                "slug": {
-                                    "description": "entity slug",
-                                    "type": "string"
-                                },
-                                "systemName": {
-                                    "type": "string"
-                                },
-                                "schemaVersion": {
-                                    "description": "entity's schema version. Used to distinct between different schemas.",
-                                    "type": "string",
-                                    "default": "2022.8.16"
-                                },
-                                "name": {
-                                    "description": "entity name",
-                                    "type": "string"
-                                },
-                                "isDefault": {
-                                    "description": "Identifies that entity is defaultable",
-                                    "type": "boolean",
-                                    "default": false
-                                },
                                 "metadata": {
-                                    "type": "object"
+                                    "type": "object",
+                                    "default": {},
+                                    "anyOf": [
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "material metadata boundary conditions",
+                                            "type": "object",
+                                            "properties": {
+                                                "boundaryConditions": {
+                                                    "type": "object",
+                                                    "required": [
+                                                        "type",
+                                                        "offset"
+                                                    ],
+                                                    "properties": {
+                                                        "type": {
+                                                            "type": "string",
+                                                            "enum": [
+                                                                "pbc",
+                                                                "bc1",
+                                                                "bc2",
+                                                                "bc3"
+                                                            ],
+                                                            "default": "pbc",
+                                                            "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                                                        },
+                                                        "offset": {
+                                                            "type": "number"
+                                                        }
+                                                    }
+                                                }
+                                            },
+                                            "additionalProperties": true
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "material metadata slab properties",
+                                            "type": "object",
+                                            "properties": {
+                                                "isSlab": {
+                                                    "description": "Whether the material was created as a surface slab",
+                                                    "type": "boolean"
+                                                },
+                                                "h": {
+                                                    "description": "Miller index h used to generate the slab",
+                                                    "type": "number"
+                                                },
+                                                "k": {
+                                                    "description": "Miller index k used to generate the slab",
+                                                    "type": "number"
+                                                },
+                                                "l": {
+                                                    "description": "Miller index l used to generate the slab",
+                                                    "type": "number"
+                                                },
+                                                "thickness": {
+                                                    "description": "Slab thickness in number of layers",
+                                                    "type": "number"
+                                                },
+                                                "vacuumRatio": {
+                                                    "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
+                                                    "type": "number"
+                                                },
+                                                "vx": {
+                                                    "description": "Termination vector component along a",
+                                                    "type": "number"
+                                                },
+                                                "vy": {
+                                                    "description": "Termination vector component along b",
+                                                    "type": "number"
+                                                }
+                                            },
+                                            "additionalProperties": true
+                                        },
+                                        {
+                                            "$schema": "http://json-schema.org/draft-07/schema#",
+                                            "title": "material metadata bulk properties",
+                                            "type": "object",
+                                            "properties": {
+                                                "bulkId": {
+                                                    "description": "Source bulk material id used to generate the slab",
+                                                    "type": "string"
+                                                }
+                                            },
+                                            "additionalProperties": true
+                                        }
+                                    ],
+                                    "additionalProperties": true
                                 }
                             }
                         },

package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json

@@ -20,9 +20,36 @@
                     "type": "object",
                     "required": [
                         "basis",
-                        "lattice"
+                        "lattice",
+                        "metadata",
+                        "name"
                     ],
                     "properties": {
+                        "_id": {
+                            "description": "entity identity",
+                            "type": "string"
+                        },
+                        "slug": {
+                            "description": "entity slug",
+                            "type": "string"
+                        },
+                        "systemName": {
+                            "type": "string"
+                        },
+                        "schemaVersion": {
+                            "description": "entity's schema version. Used to distinct between different schemas.",
+                            "type": "string",
+                            "default": "2022.8.16"
+                        },
+                        "name": {
+                            "description": "entity name",
+                            "type": "string"
+                        },
+                        "isDefault": {
+                            "description": "Identifies that entity is defaultable",
+                            "type": "boolean",
+                            "default": false
+                        },
                         "formula": {
                             "description": "reduced chemical formula",
                             "type": "string"
@@ -746,33 +773,95 @@
                                 }
                             }
                         },
-                        "_id": {
-                            "description": "entity identity",
-                            "type": "string"
-                        },
-                        "slug": {
-                            "description": "entity slug",
-                            "type": "string"
-                        },
-                        "systemName": {
-                            "type": "string"
-                        },
-                        "schemaVersion": {
-                            "description": "entity's schema version. Used to distinct between different schemas.",
-                            "type": "string",
-                            "default": "2022.8.16"
-                        },
-                        "name": {
-                            "description": "entity name",
-                            "type": "string"
-                        },
-                        "isDefault": {
-                            "description": "Identifies that entity is defaultable",
-                            "type": "boolean",
-                            "default": false
-                        },
                         "metadata": {
-                            "type": "object"
+                            "type": "object",
+                            "default": {},
+                            "anyOf": [
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata boundary conditions",
+                                    "type": "object",
+                                    "properties": {
+                                        "boundaryConditions": {
+                                            "type": "object",
+                                            "required": [
+                                                "type",
+                                                "offset"
+                                            ],
+                                            "properties": {
+                                                "type": {
+                                                    "type": "string",
+                                                    "enum": [
+                                                        "pbc",
+                                                        "bc1",
+                                                        "bc2",
+                                                        "bc3"
+                                                    ],
+                                                    "default": "pbc",
+                                                    "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                                                },
+                                                "offset": {
+                                                    "type": "number"
+                                                }
+                                            }
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                },
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata slab properties",
+                                    "type": "object",
+                                    "properties": {
+                                        "isSlab": {
+                                            "description": "Whether the material was created as a surface slab",
+                                            "type": "boolean"
+                                        },
+                                        "h": {
+                                            "description": "Miller index h used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "k": {
+                                            "description": "Miller index k used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "l": {
+                                            "description": "Miller index l used to generate the slab",
+                                            "type": "number"
+                                        },
+                                        "thickness": {
+                                            "description": "Slab thickness in number of layers",
+                                            "type": "number"
+                                        },
+                                        "vacuumRatio": {
+                                            "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
+                                            "type": "number"
+                                        },
+                                        "vx": {
+                                            "description": "Termination vector component along a",
+                                            "type": "number"
+                                        },
+                                        "vy": {
+                                            "description": "Termination vector component along b",
+                                            "type": "number"
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                },
+                                {
+                                    "$schema": "http://json-schema.org/draft-07/schema#",
+                                    "title": "material metadata bulk properties",
+                                    "type": "object",
+                                    "properties": {
+                                        "bulkId": {
+                                            "description": "Source bulk material id used to generate the slab",
+                                            "type": "string"
+                                        }
+                                    },
+                                    "additionalProperties": true
+                                }
+                            ],
+                            "additionalProperties": true
                         }
                     }
                 },

package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json

@@ -6,9 +6,36 @@
     "type": "object",
     "required": [
         "basis",
-        "lattice"
+        "lattice",
+        "metadata",
+        "name"
     ],
     "properties": {
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
+        "schemaVersion": {
+            "description": "entity's schema version. Used to distinct between different schemas.",
+            "type": "string",
+            "default": "2022.8.16"
+        },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
+        "isDefault": {
+            "description": "Identifies that entity is defaultable",
+            "type": "boolean",
+            "default": false
+        },
         "formula": {
             "description": "reduced chemical formula",
             "type": "string"
@@ -732,33 +759,95 @@
                 }
             }
         },
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
-            "type": "string"
-        },
-        "schemaVersion": {
-            "description": "entity's schema version. Used to distinct between different schemas.",
-            "type": "string",
-            "default": "2022.8.16"
-        },
-        "name": {
-            "description": "entity name",
-            "type": "string"
-        },
-        "isDefault": {
-            "description": "Identifies that entity is defaultable",
-            "type": "boolean",
-            "default": false
-        },
         "metadata": {
-            "type": "object"
+            "type": "object",
+            "default": {},
+            "anyOf": [
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "material metadata boundary conditions",
+                    "type": "object",
+                    "properties": {
+                        "boundaryConditions": {
+                            "type": "object",
+                            "required": [
+                                "type",
+                                "offset"
+                            ],
+                            "properties": {
+                                "type": {
+                                    "type": "string",
+                                    "enum": [
+                                        "pbc",
+                                        "bc1",
+                                        "bc2",
+                                        "bc3"
+                                    ],
+                                    "default": "pbc",
+                                    "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                                },
+                                "offset": {
+                                    "type": "number"
+                                }
+                            }
+                        }
+                    },
+                    "additionalProperties": true
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "material metadata slab properties",
+                    "type": "object",
+                    "properties": {
+                        "isSlab": {
+                            "description": "Whether the material was created as a surface slab",
+                            "type": "boolean"
+                        },
+                        "h": {
+                            "description": "Miller index h used to generate the slab",
+                            "type": "number"
+                        },
+                        "k": {
+                            "description": "Miller index k used to generate the slab",
+                            "type": "number"
+                        },
+                        "l": {
+                            "description": "Miller index l used to generate the slab",
+                            "type": "number"
+                        },
+                        "thickness": {
+                            "description": "Slab thickness in number of layers",
+                            "type": "number"
+                        },
+                        "vacuumRatio": {
+                            "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
+                            "type": "number"
+                        },
+                        "vx": {
+                            "description": "Termination vector component along a",
+                            "type": "number"
+                        },
+                        "vy": {
+                            "description": "Termination vector component along b",
+                            "type": "number"
+                        }
+                    },
+                    "additionalProperties": true
+                },
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "material metadata bulk properties",
+                    "type": "object",
+                    "properties": {
+                        "bulkId": {
+                            "description": "Source bulk material id used to generate the slab",
+                            "type": "string"
+                        }
+                    },
+                    "additionalProperties": true
+                }
+            ],
+            "additionalProperties": true
         }
     }
 }