@mat3ra/esse 2025.4.22-0 → 2025.5.13-0

package/.eslintrc.json

@@ -1,11 +1,5 @@
 {
-    "extends": ["@exabyte-io/eslint-config"],
-    "ignorePatterns": ["dist/js/**/*.js", "dist/js/**/*.ts", "src/js/types.ts"],
-    "settings": {
-        "import/resolver": {
-          "node": {
-            "extensions": [".js", ".jsx", ".ts", ".tsx"]
-          }
-        }
-    }
+    "extends": [
+        "@exabyte-io/eslint-config/json"
+    ]
 }

package/.prettierrc

@@ -2,5 +2,6 @@
     "singleQuote": false,
     "printWidth": 100,
     "trailingComma": "all",
-    "tabWidth": 4
+    "tabWidth": 4,
+    "bracketSpacing": true
 }

package/dist/js/example/material/reusable/repetitions.json

@@ -0,0 +1,5 @@
+[
+    1,
+    2,
+    3
+]

package/dist/js/example/material/reusable/slab/miller_indices.json

@@ -0,0 +1,5 @@
+[
+    0,
+    0,
+    1
+]

package/dist/js/example/material/reusable/slab/number_of_layers.json

@@ -0,0 +1 @@
+3

package/dist/js/example/material/reusable/slab/termination.json

@@ -0,0 +1,4 @@
+{
+    "chemical_elements": "Si",
+    "space_group_symmetry_label": "P4/mmm_2"
+}

package/dist/js/example/material/reusable/slab/vacuum.json

@@ -0,0 +1 @@
+15

package/dist/js/example/material/reusable/supercell_matrix_2d.json

@@ -0,0 +1,10 @@
+[
+    [
+        2,
+        0
+    ],
+    [
+        0,
+        2
+    ]
+]

package/dist/js/example/material/reusable/supercell_matrix_3d.json

@@ -0,0 +1,17 @@
+[
+    [
+        1,
+        0,
+        0
+    ],
+    [
+        0,
+        2,
+        0
+    ],
+    [
+        0,
+        0,
+        3
+    ]
+]

package/dist/js/example/materials_category/single_material/two_dimensional/slab/configuration.json

@@ -0,0 +1,150 @@
+{
+    "bulk": {
+        "_id": "LCthJ6E2QabYCZqf3",
+        "basis": {
+            "coordinates": [
+                {
+                    "id": 1,
+                    "value": [
+                        0,
+                        0,
+                        0
+                    ]
+                },
+                {
+                    "id": 2,
+                    "value": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ]
+                }
+            ],
+            "elements": [
+                {
+                    "id": 1,
+                    "value": "Si"
+                },
+                {
+                    "id": 2,
+                    "value": "Si"
+                }
+            ],
+            "name": "basis",
+            "units": "crystal"
+        },
+        "createdAt": "2016-04-03T05:25:37.430Z",
+        "creator": {
+            "_id": "HtxACY2wX4b2hS8Rv",
+            "cls": "User",
+            "slug": "exadmin"
+        },
+        "derivedProperties": [
+            {
+                "name": "volume",
+                "units": "angstrom^3",
+                "value": 131.1
+            },
+            {
+                "name": "density",
+                "units": "g/cm^3",
+                "value": 2.33
+            },
+            {
+                "name": "symmetry",
+                "spaceGroupSymbol": "Fd-3m",
+                "tolerance": {
+                    "units": "angstrom",
+                    "value": 0.3
+                }
+            },
+            {
+                "degree": 10,
+                "name": "p-norm",
+                "value": 0.71
+            },
+            {
+                "element": "Si",
+                "name": "elemental_ratio",
+                "value": 0.71
+            },
+            {
+                "name": "inchi",
+                "value": ""
+            },
+            {
+                "name": "inchi_key",
+                "value": ""
+            }
+        ],
+        "exabyteId": "RKiswuxHKkF3uvLyA",
+        "formula": "Si",
+        "hash": "4ac3fa057e3530628eb1295c77110eaa",
+        "isDefault": false,
+        "isNonPeriodic": false,
+        "lattice": {
+            "name": "lattice",
+            "a": 5.14,
+            "alpha": 90,
+            "b": 5.14,
+            "beta": 90,
+            "c": 5.14,
+            "gamma": 90,
+            "type": "CUB",
+            "units": {
+                "angle": "degree",
+                "length": "angstrom"
+            },
+            "vectors": {
+                "a": [
+                    5,
+                    0.000121312,
+                    0.000131415
+                ],
+                "alat": 1,
+                "b": [
+                    0.000121312,
+                    5,
+                    0.000121314
+                ],
+                "c": [
+                    0.000121313,
+                    0.000121312,
+                    5
+                ],
+                "units": "angstrom"
+            }
+        },
+        "name": "Silicon FCC",
+        "owner": {
+            "_id": "HtxACY2wX4b2hS8Rv",
+            "cls": "Account",
+            "slug": "exabyte"
+        },
+        "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
+        "schemaVersion": "0.2.0",
+        "slug": "silicon-fcc",
+        "unitCellFormula": "Si2",
+        "updatedAt": "2016-04-04T17:58:42.867Z"
+    },
+    "miller_indices": [
+        0,
+        0,
+        1
+    ],
+    "number_of_layers": 3,
+    "vacuum": 15,
+    "xy_supercell_matrix": [
+        [
+            1,
+            0
+        ],
+        [
+            0,
+            1
+        ]
+    ],
+    "use_conventional_cell": true,
+    "use_orthogonal_z": true,
+    "make_primitive": true
+}

package/dist/js/schema/core/abstract/coordinate_2d.json

@@ -0,0 +1,11 @@
+{
+    "$id": "core/abstract/coordinate-2d",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "coordinate 2d schema",
+    "type": "array",
+    "minItems": 2,
+    "maxItems": 2,
+    "items": {
+        "type": "number"
+    }
+}

package/dist/js/schema/material/reusable/repetitions.json

@@ -0,0 +1,18 @@
+{
+    "$id": "material/reusable/repetitions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Crystal Repetitions Schema",
+    "description": "Number of unit cells to repeat in each direction for a crystal structure.",
+    "type": "array",
+    "minItems": 3,
+    "maxItems": 3,
+    "default": [
+        1,
+        1,
+        1
+    ],
+    "items": {
+        "type": "integer",
+        "minimum": 1
+    }
+}

package/dist/js/schema/material/reusable/slab/enums.json

@@ -0,0 +1,11 @@
+{
+    "$id": "material/reusable/slab/enums",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Surface Types Enum",
+    "$comment": "The surface types used by passivation and surface analysis",
+    "enum": [
+        "top",
+        "bottom",
+        "both"
+    ]
+}

package/dist/js/schema/material/reusable/slab/miller_indices.json

@@ -0,0 +1,17 @@
+{
+    "$id": "material/reusable/slab/miller-indices",
+    "$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,
+    "default": [
+        0,
+        0,
+        1
+    ],
+    "items": {
+        "type": "integer"
+    }
+}

package/dist/js/schema/material/reusable/slab/number_of_layers.json

@@ -0,0 +1,9 @@
+{
+    "$id": "material/reusable/slab/number-of-layers",
+    "$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
+}

package/dist/js/schema/material/reusable/slab/termination.json

@@ -0,0 +1,23 @@
+{
+    "$id": "material/reusable/slab/termination",
+    "$schema": "http://json-schema.org/draft-07/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",
+            "type": "string"
+        },
+        "space_group_symmetry_label": {
+            "title": "Space Group Symmetry Label",
+            "description": "Space group symmetry designation for the termination",
+            "type": "string"
+        }
+    }
+}

package/dist/js/schema/material/reusable/slab/vacuum.json

@@ -0,0 +1,9 @@
+{
+    "$id": "material/reusable/slab/vacuum",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Vacuum Schema",
+    "description": "Vacuum thickness in Angstroms",
+    "type": "number",
+    "minimum": 0,
+    "default": 5
+}

package/dist/js/schema/material/reusable/supercell_matrix_2d.json

@@ -0,0 +1,27 @@
+{
+    "$id": "material/reusable/supercell-matrix-2d",
+    "$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"
+        }
+    }
+}

package/dist/js/schema/material/reusable/supercell_matrix_3d.json

@@ -0,0 +1,34 @@
+{
+    "$id": "material/reusable/supercell-matrix-3d",
+    "$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",
+    "type": "array",
+    "minItems": 3,
+    "maxItems": 3,
+    "default": [
+        [
+            1,
+            0,
+            0
+        ],
+        [
+            0,
+            1,
+            0
+        ],
+        [
+            0,
+            0,
+            1
+        ]
+    ],
+    "items": {
+        "type": "array",
+        "minItems": 3,
+        "maxItems": 3,
+        "items": {
+            "type": "integer"
+        }
+    }
+}