@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

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

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

package/lib/js/schema/material.json

@@ -1,645 +0,0 @@
-{
-    "$id": "material",
-    "$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"
-        }
-    }
-}