@mat3ra/esse 2025.4.15-0 → 2025.4.22-0

package/dist/js/schema/material.json

@@ -26,75 +26,67 @@
             ],
             "properties": {
                 "elements": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "atomic elements schema",
+                    "description": "atomic elements schema",
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic elements",
-                        "description": "elements of atoms by ids, string, unitless",
+                        "title": "atomic element schema",
+                        "description": "chemical element of an atom according to the periodic table",
                         "type": "object",
                         "required": [
                             "id",
                             "value"
                         ],
                         "properties": {
-                            "id": {
-                                "type": "number"
-                            },
                             "value": {
-                                "type": "string"
-                            },
-                            "occurrence": {
-                                "description": "Occurrence is for fractional occupations",
-                                "type": "number"
+                                "type": "string",
+                                "description": "value of this entry"
                             },
-                            "oxidationState": {
-                                "type": "number"
+                            "id": {
+                                "description": "integer id of this entry",
+                                "type": "integer"
                             }
                         }
                     }
                 },
                 "coordinates": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "atomic coordinates schema",
+                    "description": "atomic coordinates schema",
                     "type": "array",
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic coordinate",
-                        "description": "coordinates of atoms by ids, vector, unitless",
+                        "title": "atomic coordinate schema",
+                        "description": "coordinate of an atom",
                         "type": "object",
+                        "required": [
+                            "id",
+                            "value"
+                        ],
                         "properties": {
-                            "id": {
-                                "type": "number"
-                            },
                             "value": {
                                 "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "vector schema",
-                                "oneOf": [
-                                    {
-                                        "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "array of 3 number elements schema",
-                                        "type": "array",
-                                        "items": {
-                                            "type": "number"
-                                        },
-                                        "minItems": 3,
-                                        "maxItems": 3
-                                    },
-                                    {
-                                        "$schema": "http://json-schema.org/draft-07/schema#",
-                                        "title": "array of 3 boolean elements schema",
-                                        "type": "array",
-                                        "items": {
-                                            "type": "boolean"
-                                        },
-                                        "minItems": 3,
-                                        "maxItems": 3
-                                    }
-                                ]
+                                "title": "coordinate 3d schema",
+                                "type": "array",
+                                "minItems": 3,
+                                "maxItems": 3,
+                                "description": "value of this entry",
+                                "items": {
+                                    "type": "number"
+                                }
+                            },
+                            "id": {
+                                "description": "integer id of this entry",
+                                "type": "integer"
                             }
                         }
                     }
                 },
                 "units": {
-                    "type": "string",
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "basis units enum",
                     "enum": [
                         "crystal",
                         "cartesian"
@@ -102,23 +94,42 @@
                     "default": "crystal"
                 },
                 "labels": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "atomic labels schema",
+                    "description": "atomic labels schema",
                     "type": "array",
-                    "default": [],
                     "items": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic label",
-                        "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+                        "title": "atomic label schema",
+                        "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
                         "type": "object",
+                        "required": [
+                            "id",
+                            "value"
+                        ],
                         "properties": {
-                            "id": {
-                                "type": "number"
-                            },
                             "value": {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "integer positive single digit",
-                                "type": "integer",
-                                "minimum": 1,
-                                "maximum": 9
+                                "anyOf": [
+                                    {
+                                        "type": [
+                                            "integer",
+                                            "string",
+                                            "number"
+                                        ]
+                                    },
+                                    {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "integer positive single digit",
+                                        "type": "integer",
+                                        "minimum": 1,
+                                        "maximum": 9
+                                    }
+                                ],
+                                "description": "value of this entry"
+                            },
+                            "id": {
+                                "description": "integer id of this entry",
+                                "type": "integer"
                             }
                         }
                     }
@@ -131,17 +142,40 @@
             "type": "object",
             "required": [
                 "a",
-                "alpha",
                 "b",
-                "beta",
                 "c",
-                "gamma",
-                "type"
+                "alpha",
+                "beta",
+                "gamma"
             ],
             "properties": {
+                "a": {
+                    "description": "length of the first lattice vector",
+                    "type": "number"
+                },
+                "b": {
+                    "description": "length of the second lattice vector",
+                    "type": "number"
+                },
+                "c": {
+                    "description": "length of the third lattice vector",
+                    "type": "number"
+                },
+                "alpha": {
+                    "description": "angle between first and second lattice vector",
+                    "type": "number"
+                },
+                "beta": {
+                    "description": "angle between second and third lattice vector",
+                    "type": "number"
+                },
+                "gamma": {
+                    "description": "angle between first and third lattice vector",
+                    "type": "number"
+                },
                 "vectors": {
                     "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "lattice explicit unit",
+                    "title": "lattice vectors schema",
                     "type": "object",
                     "required": [
                         "a",
@@ -149,28 +183,9 @@
                         "c"
                     ],
                     "properties": {
-                        "alat": {
-                            "description": "lattice parameter for fractional coordinates",
-                            "type": "number",
-                            "default": 1
-                        },
-                        "units": {
-                            "enum": [
-                                "km",
-                                "m",
-                                "cm",
-                                "mm",
-                                "um",
-                                "nm",
-                                "angstrom",
-                                "a.u.",
-                                "bohr",
-                                "pm"
-                            ]
-                        },
                         "a": {
                             "$schema": "http://json-schema.org/draft-07/schema#",
-                            "title": "array of 3 number elements schema",
+                            "title": "vector 3d schema",
                             "type": "array",
                             "minItems": 3,
                             "maxItems": 3,
@@ -180,7 +195,7 @@
                         },
                         "b": {
                             "$schema": "http://json-schema.org/draft-07/schema#",
-                            "title": "array of 3 number elements schema",
+                            "title": "vector 3d schema",
                             "type": "array",
                             "minItems": 3,
                             "maxItems": 3,
@@ -190,13 +205,27 @@
                         },
                         "c": {
                             "$schema": "http://json-schema.org/draft-07/schema#",
-                            "title": "array of 3 number elements schema",
+                            "title": "vector 3d schema",
                             "type": "array",
                             "minItems": 3,
                             "maxItems": 3,
                             "items": {
                                 "type": "number"
                             }
+                        },
+                        "alat": {
+                            "description": "lattice parameter for fractional coordinates",
+                            "type": "number",
+                            "default": 1
+                        },
+                        "units": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "lattice vectors units enum",
+                            "enum": [
+                                "angstrom",
+                                "bohr"
+                            ],
+                            "default": "angstrom"
                         }
                     }
                 },
@@ -223,6 +252,7 @@
                     "default": "TRI"
                 },
                 "units": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
                     "title": "Lattice units schema",
                     "type": "object",
                     "default": {
@@ -231,6 +261,8 @@
                     },
                     "properties": {
                         "length": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "lattice units length enum",
                             "enum": [
                                 "angstrom",
                                 "bohr"
@@ -238,6 +270,8 @@
                             "default": "angstrom"
                         },
                         "angle": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "lattice units angle enum",
                             "enum": [
                                 "degree",
                                 "radian"
@@ -245,30 +279,6 @@
                             "default": "degree"
                         }
                     }
-                },
-                "a": {
-                    "description": "length of the first lattice vector",
-                    "type": "number"
-                },
-                "b": {
-                    "description": "length of the second lattice vector",
-                    "type": "number"
-                },
-                "c": {
-                    "description": "length of the third lattice vector",
-                    "type": "number"
-                },
-                "alpha": {
-                    "description": "angle between first and second lattice vector",
-                    "type": "number"
-                },
-                "beta": {
-                    "description": "angle between second and third lattice vector",
-                    "type": "number"
-                },
-                "gamma": {
-                    "description": "angle between first and third lattice vector",
-                    "type": "number"
                 }
             }
         },

package/dist/js/schema/properties_directory/non_scalar/band_gaps.json

@@ -26,7 +26,8 @@
                 "properties": {
                     "kpointConduction": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
+                        "title": "kpoint schema",
+                        "description": "A k-point is a point in reciprocal space of a crystal.",
                         "type": "array",
                         "minItems": 3,
                         "maxItems": 3,
@@ -36,7 +37,8 @@
                     },
                     "kpointValence": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
+                        "title": "kpoint schema",
+                        "description": "A k-point is a point in reciprocal space of a crystal.",
                         "type": "array",
                         "minItems": 3,
                         "maxItems": 3,
@@ -86,7 +88,8 @@
                 "properties": {
                     "kpoint": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
+                        "title": "kpoint schema",
+                        "description": "A k-point is a point in reciprocal space of a crystal.",
                         "type": "array",
                         "minItems": 3,
                         "maxItems": 3,

package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json

@@ -6,7 +6,7 @@
     "properties": {
         "value": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "3 dimensional tensor schema",
+            "title": "matrix 3x3 schema",
             "type": "array",
             "minItems": 3,
             "maxItems": 3,

package/dist/js/schema/properties_directory/structural/atomic_forces.json

@@ -14,35 +14,26 @@
             "$schema": "http://json-schema.org/draft-07/schema#",
             "title": "atomic vectors schema",
             "type": "array",
-            "description": "array of objects containing integer id each",
             "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "atomic vector schema",
+                "description": "object containing integer id and value each",
                 "type": "object",
+                "required": [
+                    "id",
+                    "value"
+                ],
                 "properties": {
                     "value": {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "vector schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 number elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "number"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 boolean elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "boolean"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            }
-                        ]
+                        "title": "vector 3d schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "description": "value of this entry",
+                        "items": {
+                            "type": "number"
+                        }
                     },
                     "id": {
                         "description": "integer id of this entry",

package/dist/js/schema/properties_directory/structural/basis/atomic_constraint.json

@@ -0,0 +1,34 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-constraint",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic constraint schema",
+    "description": "constraint of atoms by ids, used to constraint the position etc.",
+    "type": "object",
+    "required": [
+        "id",
+        "value"
+    ],
+    "properties": {
+        "value": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "vector boolean 3d schema",
+            "oneOf": [
+                {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "array of 3 boolean elements schema",
+                    "type": "array",
+                    "items": {
+                        "type": "boolean"
+                    },
+                    "minItems": 3,
+                    "maxItems": 3
+                }
+            ],
+            "description": "value of this entry"
+        },
+        "id": {
+            "description": "integer id of this entry",
+            "type": "integer"
+        }
+    }
+}

package/dist/js/schema/properties_directory/structural/basis/atomic_constraints.json

@@ -1,54 +1,39 @@
 {
     "$id": "properties-directory/structural/basis/atomic-constraints",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "atomic constraints",
+    "title": "atomic constraints schema",
     "description": "atomic constraints schema",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "atomic_constraints"
-            ]
-        },
-        "values": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic vectors schema",
-            "type": "array",
-            "description": "array of objects containing integer id each",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "value": {
+    "type": "array",
+    "items": {
+        "$schema": "http://json-schema.org/draft-07/schema#",
+        "title": "atomic constraint schema",
+        "description": "constraint of atoms by ids, used to constraint the position etc.",
+        "type": "object",
+        "required": [
+            "id",
+            "value"
+        ],
+        "properties": {
+            "value": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "vector boolean 3d schema",
+                "oneOf": [
+                    {
                         "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "vector schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 number elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "number"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 boolean elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "boolean"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            }
-                        ]
-                    },
-                    "id": {
-                        "description": "integer id of this entry",
-                        "type": "integer"
+                        "title": "array of 3 boolean elements schema",
+                        "type": "array",
+                        "items": {
+                            "type": "boolean"
+                        },
+                        "minItems": 3,
+                        "maxItems": 3
                     }
-                }
+                ],
+                "description": "value of this entry"
+            },
+            "id": {
+                "description": "integer id of this entry",
+                "type": "integer"
             }
         }
     }

package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json

@@ -0,0 +1,53 @@
+{
+    "$id": "properties-directory/structural/basis/atomic-constraints-property",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "atomic constraints property schema",
+    "description": "atomic constraints property schema (as stored in a database)",
+    "type": "object",
+    "properties": {
+        "name": {
+            "enum": [
+                "atomic_constraints"
+            ]
+        },
+        "values": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "atomic constraints schema",
+            "description": "atomic constraints schema",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "atomic constraint schema",
+                "description": "constraint of atoms by ids, used to constraint the position etc.",
+                "type": "object",
+                "required": [
+                    "id",
+                    "value"
+                ],
+                "properties": {
+                    "value": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "vector boolean 3d schema",
+                        "oneOf": [
+                            {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "array of 3 boolean elements schema",
+                                "type": "array",
+                                "items": {
+                                    "type": "boolean"
+                                },
+                                "minItems": 3,
+                                "maxItems": 3
+                            }
+                        ],
+                        "description": "value of this entry"
+                    },
+                    "id": {
+                        "description": "integer id of this entry",
+                        "type": "integer"
+                    }
+                }
+            }
+        }
+    }
+}