@mat3ra/esse 2024.3.25-2 → 2024.3.25-4

package/dist/js/schema/material/conventional.json

@@ -0,0 +1,11 @@
+{
+    "$id": "material/conventional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material conventional schema",
+    "type": "object",
+    "properties": {
+        "conventional": {
+            "type": "object"
+        }
+    }
+}

package/dist/js/schema/material.json

@@ -0,0 +1,645 @@
+{
+    "$id": "material",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material schema",
+    "type": "object",
+    "required": [
+        "basis",
+        "lattice"
+    ],
+    "properties": {
+        "formula": {
+            "description": "reduced chemical formula",
+            "type": "string"
+        },
+        "unitCellFormula": {
+            "description": "chemical formula based on the number of atoms of each element in the supercell",
+            "type": "string"
+        },
+        "basis": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "basis schema",
+            "type": "object",
+            "required": [
+                "elements",
+                "coordinates"
+            ],
+            "properties": {
+                "elements": {
+                    "type": "array",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "atomic elements",
+                        "description": "elements of atoms by ids, string, unitless",
+                        "type": "object",
+                        "required": [
+                            "id",
+                            "value"
+                        ],
+                        "properties": {
+                            "id": {
+                                "type": "number"
+                            },
+                            "value": {
+                                "type": "string"
+                            },
+                            "occurrence": {
+                                "description": "Occurrence is for fractional occupations",
+                                "type": "number"
+                            },
+                            "oxidationState": {
+                                "type": "number"
+                            }
+                        }
+                    }
+                },
+                "labels": {
+                    "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+                    "type": "array",
+                    "items": {
+                        "properties": {
+                            "id": {
+                                "type": "number"
+                            },
+                            "value": {
+                                "type": "number"
+                            }
+                        }
+                    }
+                },
+                "coordinates": {
+                    "type": "array",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "atomic coordinate",
+                        "description": "coordinates of atoms by ids, vector, unitless",
+                        "type": "object",
+                        "properties": {
+                            "id": {
+                                "type": "number"
+                            },
+                            "value": {
+                                "$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
+                                    }
+                                ]
+                            }
+                        }
+                    }
+                },
+                "name": {
+                    "type": "string"
+                },
+                "units": {
+                    "type": "string"
+                },
+                "bonds": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "bonds schema",
+                    "type": "array",
+                    "uniqueItems": true,
+                    "items": {
+                        "type": "object",
+                        "properties": {
+                            "atomPair": {
+                                "description": "indices of the two connected atoms",
+                                "type": "array",
+                                "minItems": 2,
+                                "maxItems": 2,
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "atomic ids",
+                                "items": {
+                                    "type": "object",
+                                    "properties": {
+                                        "id": {
+                                            "description": "integer id of this entry",
+                                            "type": "integer"
+                                        }
+                                    }
+                                }
+                            },
+                            "bondType": {
+                                "type": "string",
+                                "enum": [
+                                    "single",
+                                    "double",
+                                    "triple",
+                                    "quadruple",
+                                    "aromatic",
+                                    "tautomeric",
+                                    "dative",
+                                    "other"
+                                ]
+                            }
+                        }
+                    }
+                }
+            }
+        },
+        "lattice": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "lattice schema",
+            "type": "object",
+            "required": [
+                "a",
+                "alpha",
+                "b",
+                "beta",
+                "c",
+                "gamma",
+                "type"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "lattice"
+                    ]
+                },
+                "vectors": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "lattice explicit unit",
+                    "type": "object",
+                    "required": [
+                        "a",
+                        "b",
+                        "c"
+                    ],
+                    "properties": {
+                        "alat": {
+                            "description": "lattice parameter for fractional coordinates",
+                            "type": "number",
+                            "default": 1
+                        },
+                        "units": {
+                            "enum": [
+                                "km",
+                                "m",
+                                "pm",
+                                "nm",
+                                "angstrom",
+                                "a.u.",
+                                "bohr",
+                                "fractional",
+                                "crystal",
+                                "cartesian",
+                                "alat"
+                            ]
+                        },
+                        "a": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "array of 3 number elements schema",
+                            "type": "array",
+                            "minItems": 3,
+                            "maxItems": 3,
+                            "items": {
+                                "type": "number"
+                            }
+                        },
+                        "b": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "array of 3 number elements schema",
+                            "type": "array",
+                            "minItems": 3,
+                            "maxItems": 3,
+                            "items": {
+                                "type": "number"
+                            }
+                        },
+                        "c": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "array of 3 number elements schema",
+                            "type": "array",
+                            "minItems": 3,
+                            "maxItems": 3,
+                            "items": {
+                                "type": "number"
+                            }
+                        }
+                    }
+                },
+                "type": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "lattice type schema",
+                    "type": "string",
+                    "enum": [
+                        "CUB",
+                        "BCC",
+                        "FCC",
+                        "TET",
+                        "MCL",
+                        "ORC",
+                        "ORCC",
+                        "ORCF",
+                        "ORCI",
+                        "HEX",
+                        "BCT",
+                        "TRI",
+                        "MCLC",
+                        "RHL"
+                    ]
+                },
+                "units": {
+                    "type": "object",
+                    "properties": {
+                        "length": {
+                            "type": "string",
+                            "enum": [
+                                "angstrom",
+                                "bohr"
+                            ]
+                        },
+                        "angle": {
+                            "type": "string",
+                            "enum": [
+                                "degree",
+                                "radian"
+                            ]
+                        }
+                    }
+                },
+                "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"
+                }
+            }
+        },
+        "derivedProperties": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "derived properties schema",
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "volume schema",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "volume"
+                                ]
+                            },
+                            "units": {
+                                "enum": [
+                                    "angstrom^3"
+                                ]
+                            },
+                            "value": {
+                                "type": "number"
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "density schema",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "density"
+                                ]
+                            },
+                            "units": {
+                                "enum": [
+                                    "g/cm^3"
+                                ]
+                            },
+                            "value": {
+                                "type": "number"
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "symmetry schema",
+                        "type": "object",
+                        "properties": {
+                            "pointGroupSymbol": {
+                                "description": "point group symbol in Schoenflies notation",
+                                "type": "string"
+                            },
+                            "spaceGroupSymbol": {
+                                "description": "space group symbol in Hermann–Mauguin notation",
+                                "type": "string"
+                            },
+                            "tolerance": {
+                                "type": "object",
+                                "description": "tolerance used for symmetry calculation",
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "scalar schema",
+                                "required": [
+                                    "value"
+                                ],
+                                "properties": {
+                                    "units": {
+                                        "enum": [
+                                            "angstrom"
+                                        ]
+                                    },
+                                    "value": {
+                                        "type": "number"
+                                    }
+                                }
+                            },
+                            "name": {
+                                "enum": [
+                                    "symmetry"
+                                ]
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "elemental-ratio",
+                        "description": "ration of this element in the compound",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "elemental_ratio"
+                                ]
+                            },
+                            "value": {
+                                "type": "number",
+                                "minimum": 0,
+                                "maximum": 1
+                            },
+                            "element": {
+                                "type": "string",
+                                "description": "the element this ratio is for"
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "p_norm",
+                        "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "p-norm"
+                                ]
+                            },
+                            "degree": {
+                                "type": "integer",
+                                "description": "degree of the dimensionality of the norm"
+                            },
+                            "value": {
+                                "type": "number"
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "InChI representation schema",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "inchi"
+                                ]
+                            },
+                            "value": {
+                                "type": "string"
+                            }
+                        }
+                    },
+                    {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "InChI key representation schema",
+                        "type": "object",
+                        "required": [
+                            "value"
+                        ],
+                        "properties": {
+                            "name": {
+                                "enum": [
+                                    "inchi_key"
+                                ]
+                            },
+                            "value": {
+                                "type": "string"
+                            }
+                        }
+                    }
+                ],
+                "discriminator": {
+                    "propertyName": "name"
+                },
+                "required": [
+                    "name"
+                ]
+            }
+        },
+        "external": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "database source schema",
+            "description": "information about a database source",
+            "type": "object",
+            "required": [
+                "id",
+                "source",
+                "origin"
+            ],
+            "properties": {
+                "id": {
+                    "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
+                    "oneOf": [
+                        {
+                            "type": "string"
+                        },
+                        {
+                            "type": "number"
+                        }
+                    ]
+                },
+                "source": {
+                    "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
+                    "type": "string"
+                },
+                "origin": {
+                    "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
+                    "type": "boolean"
+                },
+                "data": {
+                    "description": "Original response from external source.",
+                    "type": "object"
+                },
+                "doi": {
+                    "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
+                    "type": "string"
+                },
+                "url": {
+                    "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
+                    "type": "string"
+                }
+            }
+        },
+        "src": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "file source schema",
+            "description": "file source with the information inside",
+            "type": "object",
+            "required": [
+                "filename",
+                "text",
+                "hash"
+            ],
+            "properties": {
+                "extension": {
+                    "description": "file extension",
+                    "type": "string"
+                },
+                "filename": {
+                    "description": "file name without extension",
+                    "type": "string"
+                },
+                "text": {
+                    "description": "file content as raw text",
+                    "type": "string"
+                },
+                "hash": {
+                    "description": "MD5 hash based on file content",
+                    "type": "string"
+                }
+            }
+        },
+        "scaledHash": {
+            "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
+            "type": "string"
+        },
+        "icsdId": {
+            "description": "Corresponding ICSD id of the material",
+            "type": "integer"
+        },
+        "isNonPeriodic": {
+            "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
+            "type": "boolean"
+        },
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
+        "consistencyChecks": {
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "consistency check",
+                "type": "object",
+                "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
+                "required": [
+                    "key",
+                    "name",
+                    "severity",
+                    "message"
+                ],
+                "properties": {
+                    "key": {
+                        "type": "string",
+                        "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
+                    },
+                    "name": {
+                        "enum": [
+                            "default",
+                            "atomsTooClose",
+                            "atomsOverlap"
+                        ],
+                        "description": "Name of the consistency check that is performed, which is listed in an enum."
+                    },
+                    "severity": {
+                        "enum": [
+                            "info",
+                            "warning",
+                            "error"
+                        ],
+                        "description": "Severity level of the problem, which is used in UI to differentiate."
+                    },
+                    "message": {
+                        "type": "string",
+                        "description": "Message generated by the consistency check describing the problem."
+                    }
+                }
+            }
+        },
+        "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"
+        }
+    }
+}