@mat3ra/esse 2024.3.25-2 → 2024.3.25-3

package/dist/js/schema/properties_directory/elemental/electronegativity.json

@@ -0,0 +1,20 @@
+{
+    "$id": "properties-directory/elemental/electronegativity",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "electronegativity",
+    "description": "electronegativity for the element (Pauling scale)",
+    "type": "object",
+    "required": [
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "electronegativity"
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

package/dist/js/schema/properties_directory/elemental/ionization_potential.json

@@ -0,0 +1,31 @@
+{
+    "$id": "properties-directory/elemental/ionization-potential",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "ionization potential",
+    "description": "ionization potential for the element",
+    "type": "object",
+    "required": [
+        "value"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "ionization_potential"
+            ]
+        },
+        "units": {
+            "enum": [
+                "kJ/mol",
+                "eV",
+                "J/mol",
+                "hartree",
+                "cm-1",
+                "rydberg",
+                "eV/atom"
+            ]
+        },
+        "value": {
+            "type": "number"
+        }
+    }
+}

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

@@ -0,0 +1,107 @@
+{
+    "$id": "properties-directory/non-scalar/average-potential-profile",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "average potential profile schema",
+    "type": "object",
+    "required": [
+        "xAxis",
+        "xDataArray",
+        "yAxis",
+        "yDataSeries"
+    ],
+    "properties": {
+        "xAxis": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "type": "object",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "z coordinate"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "km",
+                        "m",
+                        "pm",
+                        "nm",
+                        "angstrom",
+                        "a.u.",
+                        "bohr",
+                        "fractional",
+                        "crystal",
+                        "cartesian",
+                        "alat"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "yAxis": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "type": "object",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "average_potential_profile"
+            ]
+        },
+        "legend": {
+            "description": "Legend of y Axis data series",
+            "minItems": 1,
+            "type": "array"
+        },
+        "xDataArray": {
+            "description": "array containing values of x Axis",
+            "type": "array"
+        },
+        "yDataSeries": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "1 dimension data series schema",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {
+                    "type": [
+                        "number",
+                        "string"
+                    ]
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,121 @@
+{
+    "$id": "properties-directory/non-scalar/band-gaps",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "band gaps schema",
+    "description": "contains band gap values",
+    "type": "object",
+    "required": [
+        "name"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "band_gaps"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "band gap schema",
+                "type": "object",
+                "required": [
+                    "type",
+                    "value"
+                ],
+                "properties": {
+                    "kpointConduction": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "point schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "items": {
+                            "type": "number"
+                        }
+                    },
+                    "kpointValence": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "point schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "items": {
+                            "type": "number"
+                        }
+                    },
+                    "eigenvalueConduction": {
+                        "description": "eigenvalue at k-point in conduction band",
+                        "type": "number"
+                    },
+                    "eigenvalueValence": {
+                        "description": "eigenvalue at k-point in valence band",
+                        "type": "number"
+                    },
+                    "spin": {
+                        "type": "number"
+                    },
+                    "type": {
+                        "type": "string",
+                        "enum": [
+                            "direct",
+                            "indirect"
+                        ]
+                    },
+                    "units": {
+                        "enum": [
+                            "kJ/mol",
+                            "eV",
+                            "J/mol",
+                            "hartree",
+                            "cm-1",
+                            "rydberg",
+                            "eV/atom"
+                        ]
+                    },
+                    "value": {
+                        "type": "number"
+                    }
+                }
+            }
+        },
+        "eigenvalues": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "kpoint": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "point schema",
+                        "type": "array",
+                        "minItems": 3,
+                        "maxItems": 3,
+                        "items": {
+                            "type": "number"
+                        }
+                    },
+                    "weight": {
+                        "type": "number"
+                    },
+                    "eigenvalues": {
+                        "type": "array",
+                        "items": {
+                            "type": "object",
+                            "properties": {
+                                "spin": {
+                                    "type": "number"
+                                },
+                                "energies": {
+                                    "type": "array"
+                                },
+                                "occupations": {
+                                    "type": "array"
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,118 @@
+{
+    "$id": "properties-directory/non-scalar/band-structure",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "band structure schema",
+    "type": "object",
+    "required": [
+        "xAxis",
+        "xDataArray",
+        "yAxis",
+        "yDataSeries"
+    ],
+    "properties": {
+        "xAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "kpoints"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "km",
+                        "m",
+                        "pm",
+                        "nm",
+                        "angstrom",
+                        "a.u.",
+                        "bohr",
+                        "fractional",
+                        "crystal",
+                        "cartesian",
+                        "alat"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "yAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "band_structure"
+            ]
+        },
+        "spin": {
+            "description": "spin of each band",
+            "type": "array",
+            "items": {
+                "type": "number",
+                "enum": [
+                    0.5,
+                    -0.5
+                ]
+            }
+        },
+        "legend": {
+            "description": "Legend of y Axis data series",
+            "minItems": 1,
+            "type": "array"
+        },
+        "xDataArray": {
+            "description": "array containing values of x Axis",
+            "type": "array"
+        },
+        "yDataSeries": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "1 dimension data series schema",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {
+                    "type": [
+                        "number",
+                        "string"
+                    ]
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,88 @@
+{
+    "$id": "properties-directory/non-scalar/charge-density-profile",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "charge density profile schema",
+    "type": "object",
+    "required": [
+        "xAxis",
+        "xDataArray",
+        "yAxis",
+        "yDataSeries"
+    ],
+    "properties": {
+        "xAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "z coordinate"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "yAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "charge density"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "e/A"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "charge_density_profile"
+            ]
+        },
+        "legend": {
+            "description": "Legend of y Axis data series",
+            "minItems": 1,
+            "type": "array"
+        },
+        "xDataArray": {
+            "description": "array containing values of x Axis",
+            "type": "array"
+        },
+        "yDataSeries": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "1 dimension data series schema",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {
+                    "type": [
+                        "number",
+                        "string"
+                    ]
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,123 @@
+{
+    "$id": "properties-directory/non-scalar/density-of-states",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "density of states schema",
+    "type": "object",
+    "required": [
+        "xAxis",
+        "xDataArray",
+        "yAxis",
+        "yDataSeries"
+    ],
+    "properties": {
+        "xAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "kJ/mol",
+                        "eV",
+                        "J/mol",
+                        "hartree",
+                        "cm-1",
+                        "rydberg",
+                        "eV/atom"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "yAxis": {
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "axis schema",
+            "required": [
+                "label"
+            ],
+            "properties": {
+                "label": {
+                    "enum": [
+                        "density of states"
+                    ],
+                    "description": "label of an axis object",
+                    "type": "string"
+                },
+                "units": {
+                    "enum": [
+                        "states/unitcell"
+                    ],
+                    "description": "units for an axis",
+                    "type": "string"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "density_of_states"
+            ]
+        },
+        "legend": {
+            "type": "array",
+            "description": "Legend of y Axis data series",
+            "minItems": 1,
+            "items": {
+                "type": "object",
+                "properties": {
+                    "element": {
+                        "description": "chemical element",
+                        "type": "string"
+                    },
+                    "index": {
+                        "description": "index inside sub-array of atoms of the same element type",
+                        "type": "integer"
+                    },
+                    "electronicState": {
+                        "description": "electronic character and shell of PDOS, such as `1s` or `s`, or `total`",
+                        "type": "string",
+                        "pattern": "^([1-5]{1})?(s|p|d|f|g).*$"
+                    },
+                    "spin": {
+                        "description": "spin of the electronic state",
+                        "type": "number",
+                        "enum": [
+                            0.5,
+                            -0.5
+                        ]
+                    }
+                }
+            }
+        },
+        "xDataArray": {
+            "description": "array containing values of x Axis",
+            "type": "array"
+        },
+        "yDataSeries": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "1 dimension data series schema",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {
+                    "type": [
+                        "number",
+                        "string"
+                    ]
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,65 @@
+{
+    "$id": "properties-directory/non-scalar/dielectric-tensor",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "dielectric tensor property",
+    "description": "The real and imaginary parts of the diagonal elements of the dieletric tensor",
+    "type": "object",
+    "required": [
+        "name"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "dielectric_tensor"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "Dielectric Tensor",
+                "type": "object",
+                "required": [
+                    "part",
+                    "frequencies",
+                    "components"
+                ],
+                "description": "Schema for a function of frequency yielding a nx3 matrix",
+                "properties": {
+                    "part": {
+                        "description": "Real or imaginary part of the dielectric tensor component",
+                        "type": "string",
+                        "enum": [
+                            "real",
+                            "imaginary"
+                        ]
+                    },
+                    "spin": {
+                        "type": "number"
+                    },
+                    "frequencies": {
+                        "description": "Frequencies",
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    },
+                    "components": {
+                        "description": "Matrix with 3 columns, e.g. x, y, z",
+                        "type": "array",
+                        "items": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "array of 3 number elements schema",
+                            "type": "array",
+                            "minItems": 3,
+                            "maxItems": 3,
+                            "items": {
+                                "type": "number"
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+}