@mat3ra/esse 2025.5.17-2 → 2025.6.5-0

package/dist/js/schema/materials_category/{multi_material/interfaces/configuration.json → pristine_structures/two_dimensional/slab.json}

@@ -1,46 +1,218 @@
 {
-    "$id": "materials-category/multi-material/interfaces/configuration",
+    "$id": "materials-category/pristine-structures/two-dimensional/slab",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Interface Configuration Schema",
-    "description": "Configuration for an interface between two materials",
+    "title": "Slab Configuration Schema",
+    "description": "A slab structure configuration that can optionally include a supercell transformation in the xy plane",
     "type": "object",
     "required": [
-        "stack_slab_configurations"
+        "stack_components",
+        "direction"
     ],
     "properties": {
-        "stack_slab_configurations": {
+        "xy_supercell_matrix": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Supercell Matrix 2D Schema",
+            "description": "Supercell matrix for xy plane transformations",
+            "type": "array",
             "minItems": 2,
             "maxItems": 2,
+            "default": [
+                [
+                    1,
+                    0
+                ],
+                [
+                    0,
+                    1
+                ]
+            ],
+            "items": {
+                "type": "array",
+                "minItems": 2,
+                "maxItems": 2,
+                "items": {
+                    "type": "integer"
+                }
+            }
+        },
+        "stack_components": {
             "type": "array",
-            "description": "List of slab configurations for the slabs in the stack",
+            "minItems": 2,
+            "description": "Components of the slab unit cell: repeated unique atomic layers and vacuum",
             "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "Slab in Stack Configuration Schema",
-                "description": "Configuration for a slab in a stack with termination",
-                "required": [
-                    "slab_configuration",
-                    "termination"
-                ],
-                "type": "object",
-                "properties": {
-                    "stack_component": {
-                        "type": "string",
-                        "description": "Component of the stack (e.g., slab1, slab2)"
-                    },
-                    "distance_to_next_slab": {
-                        "type": "number",
-                        "description": "Distance to the next slab in the stack, in Angstroms",
-                        "default": 3
-                    },
-                    "slab_configuration": {
+                "oneOf": [
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "Slab Configuration Schema",
-                        "description": "Configuration for creating a slab from a bulk material",
+                        "title": "Atomic Layers Unique Repeated Schema",
+                        "description": "Atomic layers unique with an integer number of repetitions, forming a full periodic structure with top layer specified by the termination",
                         "type": "object",
+                        "required": [
+                            "crystal",
+                            "miller_indices",
+                            "number_of_repetitions",
+                            "termination_top",
+                            "use_conventional_cell"
+                        ],
                         "properties": {
-                            "bulk": {
+                            "termination_top": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "material schema",
+                                "title": "Termination Schema",
+                                "description": "Defines a specific termination of a slab",
+                                "type": "object",
+                                "required": [
+                                    "chemical_elements",
+                                    "space_group_symmetry_label"
+                                ],
+                                "properties": {
+                                    "chemical_elements": {
+                                        "title": "Chemical Elements",
+                                        "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
+                                        "type": "string",
+                                        "anyOf": [
+                                            {
+                                                "enum": [
+                                                    "H",
+                                                    "He",
+                                                    "Li",
+                                                    "Be",
+                                                    "B",
+                                                    "C",
+                                                    "N",
+                                                    "O",
+                                                    "F",
+                                                    "Ne",
+                                                    "Na",
+                                                    "Mg",
+                                                    "Al",
+                                                    "Si",
+                                                    "P",
+                                                    "S",
+                                                    "Cl",
+                                                    "Ar",
+                                                    "K",
+                                                    "Ca",
+                                                    "Sc",
+                                                    "Ti",
+                                                    "V",
+                                                    "Cr",
+                                                    "Mn",
+                                                    "Fe",
+                                                    "Co",
+                                                    "Ni",
+                                                    "Cu",
+                                                    "Zn",
+                                                    "Ga",
+                                                    "Ge",
+                                                    "As",
+                                                    "Se",
+                                                    "Br",
+                                                    "Kr",
+                                                    "Rb",
+                                                    "Sr",
+                                                    "Y",
+                                                    "Zr",
+                                                    "Nb",
+                                                    "Mo",
+                                                    "Tc",
+                                                    "Ru",
+                                                    "Rh",
+                                                    "Pd",
+                                                    "Ag",
+                                                    "Cd",
+                                                    "In",
+                                                    "Sn",
+                                                    "Sb",
+                                                    "Te",
+                                                    "I",
+                                                    "Xe",
+                                                    "Cs",
+                                                    "Ba",
+                                                    "La",
+                                                    "Ce",
+                                                    "Pr",
+                                                    "Nd",
+                                                    "Pm",
+                                                    "Sm",
+                                                    "Eu",
+                                                    "Gd",
+                                                    "Tb",
+                                                    "Dy",
+                                                    "Ho",
+                                                    "Er",
+                                                    "Tm",
+                                                    "Yb",
+                                                    "Lu",
+                                                    "Hf",
+                                                    "Ta",
+                                                    "W",
+                                                    "Re",
+                                                    "Os",
+                                                    "Ir",
+                                                    "Pt",
+                                                    "Au",
+                                                    "Hg",
+                                                    "Tl",
+                                                    "Pb",
+                                                    "Bi",
+                                                    "Po",
+                                                    "At",
+                                                    "Rn",
+                                                    "Fr",
+                                                    "Ra",
+                                                    "Ac",
+                                                    "Th",
+                                                    "Pa",
+                                                    "U",
+                                                    "Np",
+                                                    "Pu",
+                                                    "Am",
+                                                    "Cm",
+                                                    "Bk",
+                                                    "Cf",
+                                                    "Es",
+                                                    "Fm",
+                                                    "Md",
+                                                    "No",
+                                                    "Lr",
+                                                    "Rf",
+                                                    "Db",
+                                                    "Sg",
+                                                    "Bh",
+                                                    "Hs",
+                                                    "Mt",
+                                                    "Ds",
+                                                    "Rg",
+                                                    "Cn",
+                                                    "Nh",
+                                                    "Fl",
+                                                    "Mc",
+                                                    "Lv",
+                                                    "Ts",
+                                                    "Og"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string",
+                                                "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
+                                            }
+                                        ]
+                                    },
+                                    "space_group_symmetry_label": {
+                                        "title": "Space Group Symmetry Label",
+                                        "description": "Space group symmetry designation for the termination",
+                                        "type": "string"
+                                    }
+                                }
+                            },
+                            "number_of_repetitions": {
+                                "type": "integer",
+                                "minimum": 1,
+                                "description": "Number of repetitions of the unique atomic layers"
+                            },
+                            "crystal": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "Crystal Schema",
+                                "description": "A crystal structure, referencing the base material schema",
                                 "type": "object",
                                 "required": [
                                     "basis",
@@ -796,234 +968,63 @@
                             "miller_indices": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
                                 "title": "Miller Indices Schema",
-                                "description": "Miller indices for crystallographic plane designation",
-                                "type": "array",
-                                "minItems": 3,
-                                "maxItems": 3,
+                                "description": "Miller indices [h, k, l] defining crystallographic planes",
                                 "default": [
                                     0,
                                     0,
                                     1
                                 ],
-                                "items": {
-                                    "type": "integer"
-                                }
-                            },
-                            "number_of_layers": {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "Number of Layers Schema",
-                                "description": "Number of atomic layers in a structural component",
-                                "type": "integer",
-                                "minimum": 1,
-                                "default": 1
-                            },
-                            "vacuum": {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "Vacuum Thickness Schema",
-                                "description": "Vacuum thickness in Angstroms",
-                                "type": "number",
-                                "minimum": 0,
-                                "default": 5
-                            },
-                            "xy_supercell_matrix": {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "Supercell Matrix 2D Schema",
-                                "description": "Supercell matrix for xy plane transformations",
                                 "type": "array",
-                                "minItems": 2,
-                                "maxItems": 2,
-                                "default": [
-                                    [
-                                        1,
-                                        0
-                                    ],
-                                    [
-                                        0,
-                                        1
-                                    ]
-                                ],
+                                "minItems": 3,
+                                "maxItems": 3,
                                 "items": {
-                                    "type": "array",
-                                    "minItems": 2,
-                                    "maxItems": 2,
-                                    "items": {
-                                        "type": "integer"
-                                    }
+                                    "type": "integer"
                                 }
                             },
                             "use_conventional_cell": {
-                                "title": "Use Conventional Cell",
-                                "description": "Whether to use conventional cell when generating the slab.",
-                                "type": "boolean",
-                                "default": true
-                            },
-                            "use_orthogonal_z": {
-                                "title": "Use Orthogonal Z",
-                                "description": "Whether to make vector c orthogonal to ab plane for the slab cell.",
                                 "type": "boolean",
+                                "description": "Use the conventional cell for the crystal structure",
                                 "default": true
                             }
                         }
                     },
-                    "termination": {
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "Termination Schema",
-                        "description": "Defines a specific termination of a slab",
+                        "title": "Vacuum Configuration Schema",
+                        "description": "A vacuum slab that breaks periodicity in a specified direction",
                         "type": "object",
-                        "required": [
-                            "chemical_elements",
-                            "space_group_symmetry_label"
-                        ],
                         "properties": {
-                            "chemical_elements": {
-                                "title": "Chemical Elements",
-                                "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
+                            "direction": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "Axis Enum",
                                 "type": "string",
-                                "anyOf": [
-                                    {
-                                        "enum": [
-                                            "H",
-                                            "He",
-                                            "Li",
-                                            "Be",
-                                            "B",
-                                            "C",
-                                            "N",
-                                            "O",
-                                            "F",
-                                            "Ne",
-                                            "Na",
-                                            "Mg",
-                                            "Al",
-                                            "Si",
-                                            "P",
-                                            "S",
-                                            "Cl",
-                                            "Ar",
-                                            "K",
-                                            "Ca",
-                                            "Sc",
-                                            "Ti",
-                                            "V",
-                                            "Cr",
-                                            "Mn",
-                                            "Fe",
-                                            "Co",
-                                            "Ni",
-                                            "Cu",
-                                            "Zn",
-                                            "Ga",
-                                            "Ge",
-                                            "As",
-                                            "Se",
-                                            "Br",
-                                            "Kr",
-                                            "Rb",
-                                            "Sr",
-                                            "Y",
-                                            "Zr",
-                                            "Nb",
-                                            "Mo",
-                                            "Tc",
-                                            "Ru",
-                                            "Rh",
-                                            "Pd",
-                                            "Ag",
-                                            "Cd",
-                                            "In",
-                                            "Sn",
-                                            "Sb",
-                                            "Te",
-                                            "I",
-                                            "Xe",
-                                            "Cs",
-                                            "Ba",
-                                            "La",
-                                            "Ce",
-                                            "Pr",
-                                            "Nd",
-                                            "Pm",
-                                            "Sm",
-                                            "Eu",
-                                            "Gd",
-                                            "Tb",
-                                            "Dy",
-                                            "Ho",
-                                            "Er",
-                                            "Tm",
-                                            "Yb",
-                                            "Lu",
-                                            "Hf",
-                                            "Ta",
-                                            "W",
-                                            "Re",
-                                            "Os",
-                                            "Ir",
-                                            "Pt",
-                                            "Au",
-                                            "Hg",
-                                            "Tl",
-                                            "Pb",
-                                            "Bi",
-                                            "Po",
-                                            "At",
-                                            "Rn",
-                                            "Fr",
-                                            "Ra",
-                                            "Ac",
-                                            "Th",
-                                            "Pa",
-                                            "U",
-                                            "Np",
-                                            "Pu",
-                                            "Am",
-                                            "Cm",
-                                            "Bk",
-                                            "Cf",
-                                            "Es",
-                                            "Fm",
-                                            "Md",
-                                            "No",
-                                            "Lr",
-                                            "Rf",
-                                            "Db",
-                                            "Sg",
-                                            "Bh",
-                                            "Hs",
-                                            "Mt",
-                                            "Ds",
-                                            "Rg",
-                                            "Cn",
-                                            "Nh",
-                                            "Fl",
-                                            "Mc",
-                                            "Lv",
-                                            "Ts",
-                                            "Og"
-                                        ]
-                                    },
-                                    {
-                                        "type": "string",
-                                        "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
-                                    }
+                                "description": "Enum for axis types",
+                                "enum": [
+                                    "x",
+                                    "y",
+                                    "z"
                                 ]
                             },
-                            "space_group_symmetry_label": {
-                                "title": "Space Group Symmetry Label",
-                                "description": "Space group symmetry designation for the termination",
-                                "type": "string"
+                            "size": {
+                                "type": "number",
+                                "description": "Size of the vacuum slab in angstroms",
+                                "minimum": 0,
+                                "default": 10
                             }
-                        }
+                        },
+                        "required": [
+                            "direction",
+                            "size"
+                        ]
                     }
-                }
+                ]
             }
         },
-        "stacking_direction": {
-            "type": "string",
-            "description": "The axis along which the slabs are stacked",
-            "default": "z",
+        "direction": {
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "Axis Enum",
+            "type": "string",
+            "description": "Enum for axis types",
             "enum": [
                 "x",
                 "y",

package/dist/js/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json

@@ -1,5 +1,5 @@
 {
-    "$id": "material/reusable/supercell/supercell-matrix-3d",
+    "$id": "materials-category-components/entities/auxiliary/three-dimensional/supercell-matrix-3d",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Supercell Matrix 3D Schema",
     "description": "3x3 matrix of integers for transforming a unit cell into a supercell",
@@ -24,6 +24,8 @@
         ]
     ],
     "items": {
+        "$schema": "http://json-schema.org/draft-07/schema#",
+        "title": "array of 3 integer elements schema",
         "type": "array",
         "minItems": 3,
         "maxItems": 3,

package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/miller_indices.json

@@ -1,16 +1,16 @@
 {
-    "$id": "material/reusable/slab/miller-indices",
+    "$id": "materials-category-components/entities/auxiliary/two-dimensional/miller-indices",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Miller Indices Schema",
-    "description": "Miller indices for crystallographic plane designation",
-    "type": "array",
-    "minItems": 3,
-    "maxItems": 3,
+    "description": "Miller indices [h, k, l] defining crystallographic planes",
     "default": [
         0,
         0,
         1
     ],
+    "type": "array",
+    "minItems": 3,
+    "maxItems": 3,
     "items": {
         "type": "integer"
     }

package/dist/js/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/two_dimensional}/supercell_matrix_2d.json

@@ -1,5 +1,5 @@
 {
-    "$id": "material/reusable/supercell/supercell-matrix-2d",
+    "$id": "materials-category-components/entities/auxiliary/two-dimensional/supercell-matrix-2d",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Supercell Matrix 2D Schema",
     "description": "Supercell matrix for xy plane transformations",

package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/termination.json

@@ -1,5 +1,5 @@
 {
-    "$id": "material/reusable/slab/termination",
+    "$id": "materials-category-components/entities/auxiliary/two-dimensional/termination",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Termination Schema",
     "description": "Defines a specific termination of a slab",

package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json

@@ -0,0 +1,22 @@
+{
+    "$id": "materials-category-components/entities/auxiliary/zero-dimensional/crystal-site",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Crystal Site Schema",
+    "description": "A site in a crystal that can be populated with an atom, vacancy, or void. Should be place in a target basis.",
+    "type": "object",
+    "required": [
+        "coordinate"
+    ],
+    "properties": {
+        "coordinate": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "coordinate 3d schema",
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": {
+                "type": "number"
+            }
+        }
+    }
+}