@mat3ra/esse 2025.8.20-0 → 2025.11.7-0

package/dist/js/schema/apse/db/materials_project/legacy/material.json

@@ -0,0 +1,297 @@
+{
+    "$id": "apse/db/materials-project/legacy/material",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Materials Project Legacy Material schema",
+    "description": "JSON schema for Materials Project API legacy material endpoint response",
+    "type": "object",
+    "required": [
+        "material_id",
+        "energy",
+        "energy_per_atom",
+        "volume",
+        "formation_energy_per_atom",
+        "nsites",
+        "unit_cell_formula",
+        "pretty_formula",
+        "is_hubbard",
+        "elements",
+        "nelements",
+        "e_above_hull",
+        "hubbards",
+        "is_compatible",
+        "spacegroup",
+        "task_ids",
+        "band_gap",
+        "density",
+        "icsd_ids",
+        "cif",
+        "total_magnetization",
+        "oxide_type",
+        "tags",
+        "deprecated",
+        "full_formula"
+    ],
+    "properties": {
+        "energy": {
+            "type": "number",
+            "description": "Total energy"
+        },
+        "energy_per_atom": {
+            "type": "number",
+            "description": "Energy per atom"
+        },
+        "volume": {
+            "type": "number",
+            "description": "Unit cell volume"
+        },
+        "formation_energy_per_atom": {
+            "type": "number",
+            "description": "Formation energy per atom"
+        },
+        "nsites": {
+            "type": "integer",
+            "description": "Number of sites in unit cell"
+        },
+        "unit_cell_formula": {
+            "type": "object",
+            "description": "Unit cell formula as element counts",
+            "additionalProperties": {
+                "type": "number"
+            }
+        },
+        "pretty_formula": {
+            "type": "string",
+            "description": "Pretty formatted chemical formula"
+        },
+        "is_hubbard": {
+            "type": "boolean",
+            "description": "Whether Hubbard U correction was applied"
+        },
+        "elements": {
+            "type": "array",
+            "description": "List of elements in the material",
+            "items": {
+                "type": "string"
+            }
+        },
+        "nelements": {
+            "type": "integer",
+            "description": "Number of distinct elements"
+        },
+        "e_above_hull": {
+            "type": [
+                "number",
+                "null"
+            ],
+            "description": "Energy above convex hull"
+        },
+        "hubbards": {
+            "type": "object",
+            "description": "Hubbard U values",
+            "additionalProperties": true
+        },
+        "is_compatible": {
+            "type": "boolean",
+            "description": "Whether material is compatible"
+        },
+        "spacegroup": {
+            "type": "object",
+            "description": "Spacegroup information",
+            "properties": {
+                "symprec": {
+                    "type": "number"
+                },
+                "source": {
+                    "type": "string"
+                },
+                "symbol": {
+                    "type": "string"
+                },
+                "number": {
+                    "type": "integer"
+                },
+                "point_group": {
+                    "type": "string"
+                },
+                "crystal_system": {
+                    "type": "string"
+                },
+                "hall": {
+                    "type": "string"
+                }
+            }
+        },
+        "task_ids": {
+            "type": "array",
+            "description": "List of task IDs",
+            "items": {
+                "type": "string"
+            }
+        },
+        "band_gap": {
+            "type": "number",
+            "description": "Band gap value"
+        },
+        "density": {
+            "type": "number",
+            "description": "Material density"
+        },
+        "icsd_id": {
+            "type": [
+                "integer",
+                "null"
+            ],
+            "description": "ICSD ID (single)"
+        },
+        "icsd_ids": {
+            "type": "array",
+            "description": "List of ICSD IDs",
+            "items": {
+                "type": "integer"
+            }
+        },
+        "cif": {
+            "type": "string",
+            "description": "CIF file content"
+        },
+        "total_magnetization": {
+            "type": "number",
+            "description": "Total magnetization"
+        },
+        "material_id": {
+            "type": "string",
+            "description": "Material ID from Materials Project"
+        },
+        "oxide_type": {
+            "type": "string",
+            "description": "Oxide type classification"
+        },
+        "tags": {
+            "type": "array",
+            "description": "Material tags/names",
+            "items": {
+                "type": "string"
+            }
+        },
+        "elasticity": {
+            "type": [
+                "object",
+                "null"
+            ],
+            "description": "Elasticity data",
+            "properties": {
+                "G_Reuss": {
+                    "type": "number",
+                    "description": "Reuss shear modulus in GPa"
+                },
+                "G_VRH": {
+                    "type": "number",
+                    "description": "Voigt-Reuss-Hill shear modulus in GPa"
+                },
+                "G_Voigt": {
+                    "type": "number",
+                    "description": "Voigt shear modulus in GPa"
+                },
+                "G_Voigt_Reuss_Hill": {
+                    "type": "number",
+                    "description": "Voigt-Reuss-Hill shear modulus in GPa (alternative field)"
+                },
+                "K_Reuss": {
+                    "type": "number",
+                    "description": "Reuss bulk modulus in GPa"
+                },
+                "K_VRH": {
+                    "type": "number",
+                    "description": "Voigt-Reuss-Hill bulk modulus in GPa"
+                },
+                "K_Voigt": {
+                    "type": "number",
+                    "description": "Voigt bulk modulus in GPa"
+                },
+                "K_Voigt_Reuss_Hill": {
+                    "type": "number",
+                    "description": "Voigt-Reuss-Hill bulk modulus in GPa (alternative field)"
+                },
+                "elastic_anisotropy": {
+                    "type": "number",
+                    "description": "Elastic anisotropy"
+                },
+                "elastic_tensor": {
+                    "type": "array",
+                    "description": "6x6 elastic tensor in GPa",
+                    "items": {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                },
+                "homogeneous_poisson": {
+                    "type": "number",
+                    "description": "Homogeneous Poisson ratio"
+                },
+                "poisson_ratio": {
+                    "type": "number",
+                    "description": "Poisson ratio"
+                },
+                "universal_anisotropy": {
+                    "type": "number",
+                    "description": "Universal elastic anisotropy"
+                },
+                "elastic_tensor_original": {
+                    "type": "array",
+                    "description": "Original 6x6 elastic tensor in GPa",
+                    "items": {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                },
+                "compliance_tensor": {
+                    "type": "array",
+                    "description": "6x6 compliance tensor in GPa^-1",
+                    "items": {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                },
+                "warnings": {
+                    "type": "array",
+                    "description": "Warnings about elastic properties",
+                    "items": {
+                        "type": "string"
+                    }
+                },
+                "nsites": {
+                    "type": "integer",
+                    "description": "Number of sites in the structure"
+                }
+            }
+        },
+        "piezo": {
+            "type": [
+                "object",
+                "null"
+            ],
+            "description": "Piezoelectric data"
+        },
+        "diel": {
+            "type": [
+                "object",
+                "null"
+            ],
+            "description": "Dielectric data"
+        },
+        "deprecated": {
+            "type": "boolean",
+            "description": "Whether material is deprecated"
+        },
+        "full_formula": {
+            "type": "string",
+            "description": "Full chemical formula"
+        }
+    }
+}

package/dist/js/schema/apse/db/third_party_sources.json

@@ -0,0 +1,20 @@
+{
+    "$id": "apse/db/third-party-sources",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "third party sources",
+    "type": "object",
+    "required": [
+        "source"
+    ],
+    "properties": {
+        "source": {
+            "type": "string",
+            "enum": [
+                "MaterialsProject",
+                "MaterialsProjectLegacy",
+                "ICSD",
+                "2dmatpedia"
+            ]
+        }
+    }
+}

package/dist/js/schema/core/abstract/2d_data.json

@@ -10,7 +10,20 @@
     "properties": {
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -20,10 +33,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/core/abstract/2d_plot.json

@@ -46,14 +46,22 @@
                 }
             }
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -63,10 +71,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/core/primitive/1d_data_series.json

@@ -7,10 +7,7 @@
         "type": "array",
         "minItems": 1,
         "items": {
-            "type": [
-                "number",
-                "string"
-            ]
+            "type": "number"
         }
     }
 }

package/dist/js/schema/core/{reusable/axis_enum.json → primitive/axis_3d_names_enum.json}

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/axis-enum",
+    "$id": "core/primitive/axis-3d-names-enum",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Axis Enum",
     "type": "string",

package/dist/js/schema/core/reference/exabyte.json

@@ -2,11 +2,11 @@
     "$id": "core/reference/exabyte",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "type": "object",
+    "required": [
+        "jobId",
+        "unitId"
+    ],
     "properties": {
-        "materialId": {
-            "description": "Material's identity. Used for protoProperties.",
-            "type": "string"
-        },
         "jobId": {
             "description": "Job's identity",
             "type": "string"

package/dist/js/schema/core/reusable/{coordinate_conditions.json → coordinate_conditions/index.json}

@@ -1,5 +1,5 @@
 {
-    "$id": "core/reusable/coordinate-conditions",
+    "$id": "core/reusable/coordinate-conditions/index",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Coordinate Conditions Schema",
     "description": "Combined schema for all coordinate condition types",

package/dist/js/schema/core/reusable/energy.json

@@ -13,7 +13,7 @@
             "type": "string"
         },
         "units": {
-            "anyOf": [
+            "oneOf": [
                 {
                     "enum": [
                         "kJ/mol",

package/dist/js/schema/core/{abstract → reusable}/kpoint.json

@@ -1,5 +1,5 @@
 {
-    "$id": "core/abstract/kpoint",
+    "$id": "core/reusable/kpoint",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "kpoint schema",
     "description": "A k-point is a point in reciprocal space of a crystal.",

package/dist/js/schema/definitions/{materials.json → material.json}

@@ -1,5 +1,5 @@
 {
-    "$id": "definitions/materials",
+    "$id": "definitions/material",
     "title": "Materials Definitions",
     "form_factor": {
         "description": "Form factor of the material",

package/dist/js/schema/element.json

@@ -137,6 +137,7 @@
                         "description": "atomic radius",
                         "type": "object",
                         "required": [
+                            "name",
                             "value"
                         ],
                         "properties": {
@@ -170,6 +171,7 @@
                         "description": "electronegativity for the element (Pauling scale)",
                         "type": "object",
                         "required": [
+                            "name",
                             "value"
                         ],
                         "properties": {
@@ -185,10 +187,11 @@
                     },
                     {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "ionization potential",
-                        "description": "ionization potential for the element",
+                        "title": "Ionization potential elemental property schema",
                         "type": "object",
                         "required": [
+                            "name",
+                            "units",
                             "value"
                         ],
                         "properties": {