@mat3ra/esse 2025.5.17-2 → 2025.6.14-0

package/dist/js/example/materials_category/defects/zero_dimensional/point/substitution/configuration.json

@@ -1,138 +0,0 @@
-{
-    "type": "substitution",
-    "chemical_element": "C",
-    "coordinate": [
-        0,
-        0,
-        0
-    ],
-    "use_cartesian_coordinates": false,
-    "host": {
-        "_id": "LCthJ6E2QabYCZqf3",
-        "basis": {
-            "coordinates": [
-                {
-                    "id": 1,
-                    "value": [
-                        0,
-                        0,
-                        0
-                    ]
-                },
-                {
-                    "id": 2,
-                    "value": [
-                        0.25,
-                        0.25,
-                        0.25
-                    ]
-                }
-            ],
-            "elements": [
-                {
-                    "id": 1,
-                    "value": "Si"
-                },
-                {
-                    "id": 2,
-                    "value": "Si"
-                }
-            ],
-            "name": "basis",
-            "units": "crystal"
-        },
-        "createdAt": "2016-04-03T05:25:37.430Z",
-        "creator": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "User",
-            "slug": "exadmin"
-        },
-        "derivedProperties": [
-            {
-                "name": "volume",
-                "units": "angstrom^3",
-                "value": 131.1
-            },
-            {
-                "name": "density",
-                "units": "g/cm^3",
-                "value": 2.33
-            },
-            {
-                "name": "symmetry",
-                "spaceGroupSymbol": "Fd-3m",
-                "tolerance": {
-                    "units": "angstrom",
-                    "value": 0.3
-                }
-            },
-            {
-                "degree": 10,
-                "name": "p-norm",
-                "value": 0.71
-            },
-            {
-                "element": "Si",
-                "name": "elemental_ratio",
-                "value": 0.71
-            },
-            {
-                "name": "inchi",
-                "value": ""
-            },
-            {
-                "name": "inchi_key",
-                "value": ""
-            }
-        ],
-        "exabyteId": "RKiswuxHKkF3uvLyA",
-        "formula": "Si",
-        "hash": "4ac3fa057e3530628eb1295c77110eaa",
-        "isDefault": false,
-        "isNonPeriodic": false,
-        "lattice": {
-            "name": "lattice",
-            "a": 5.14,
-            "alpha": 90,
-            "b": 5.14,
-            "beta": 90,
-            "c": 5.14,
-            "gamma": 90,
-            "type": "CUB",
-            "units": {
-                "angle": "degree",
-                "length": "angstrom"
-            },
-            "vectors": {
-                "a": [
-                    5,
-                    0.000121312,
-                    0.000131415
-                ],
-                "alat": 1,
-                "b": [
-                    0.000121312,
-                    5,
-                    0.000121314
-                ],
-                "c": [
-                    0.000121313,
-                    0.000121312,
-                    5
-                ],
-                "units": "angstrom"
-            }
-        },
-        "name": "Silicon FCC",
-        "owner": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "Account",
-            "slug": "exabyte"
-        },
-        "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
-        "schemaVersion": "0.2.0",
-        "slug": "silicon-fcc",
-        "unitCellFormula": "Si2",
-        "updatedAt": "2016-04-04T17:58:42.867Z"
-    }
-}

package/dist/js/example/materials_category/defects/zero_dimensional/point/vacancy/configuration.json

@@ -1,137 +0,0 @@
-{
-    "type": "vacancy",
-    "coordinate": [
-        0,
-        0,
-        0
-    ],
-    "use_cartesian_coordinates": false,
-    "host": {
-        "_id": "LCthJ6E2QabYCZqf3",
-        "basis": {
-            "coordinates": [
-                {
-                    "id": 1,
-                    "value": [
-                        0,
-                        0,
-                        0
-                    ]
-                },
-                {
-                    "id": 2,
-                    "value": [
-                        0.25,
-                        0.25,
-                        0.25
-                    ]
-                }
-            ],
-            "elements": [
-                {
-                    "id": 1,
-                    "value": "Si"
-                },
-                {
-                    "id": 2,
-                    "value": "Si"
-                }
-            ],
-            "name": "basis",
-            "units": "crystal"
-        },
-        "createdAt": "2016-04-03T05:25:37.430Z",
-        "creator": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "User",
-            "slug": "exadmin"
-        },
-        "derivedProperties": [
-            {
-                "name": "volume",
-                "units": "angstrom^3",
-                "value": 131.1
-            },
-            {
-                "name": "density",
-                "units": "g/cm^3",
-                "value": 2.33
-            },
-            {
-                "name": "symmetry",
-                "spaceGroupSymbol": "Fd-3m",
-                "tolerance": {
-                    "units": "angstrom",
-                    "value": 0.3
-                }
-            },
-            {
-                "degree": 10,
-                "name": "p-norm",
-                "value": 0.71
-            },
-            {
-                "element": "Si",
-                "name": "elemental_ratio",
-                "value": 0.71
-            },
-            {
-                "name": "inchi",
-                "value": ""
-            },
-            {
-                "name": "inchi_key",
-                "value": ""
-            }
-        ],
-        "exabyteId": "RKiswuxHKkF3uvLyA",
-        "formula": "Si",
-        "hash": "4ac3fa057e3530628eb1295c77110eaa",
-        "isDefault": false,
-        "isNonPeriodic": false,
-        "lattice": {
-            "name": "lattice",
-            "a": 5.14,
-            "alpha": 90,
-            "b": 5.14,
-            "beta": 90,
-            "c": 5.14,
-            "gamma": 90,
-            "type": "CUB",
-            "units": {
-                "angle": "degree",
-                "length": "angstrom"
-            },
-            "vectors": {
-                "a": [
-                    5,
-                    0.000121312,
-                    0.000131415
-                ],
-                "alat": 1,
-                "b": [
-                    0.000121312,
-                    5,
-                    0.000121314
-                ],
-                "c": [
-                    0.000121313,
-                    0.000121312,
-                    5
-                ],
-                "units": "angstrom"
-            }
-        },
-        "name": "Silicon FCC",
-        "owner": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "Account",
-            "slug": "exabyte"
-        },
-        "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
-        "schemaVersion": "0.2.0",
-        "slug": "silicon-fcc",
-        "unitCellFormula": "Si2",
-        "updatedAt": "2016-04-04T17:58:42.867Z"
-    }
-}

package/dist/js/example/materials_category/single_material/two_dimensional/slab/configuration.json

@@ -1,150 +0,0 @@
-{
-    "bulk": {
-        "_id": "LCthJ6E2QabYCZqf3",
-        "basis": {
-            "coordinates": [
-                {
-                    "id": 1,
-                    "value": [
-                        0,
-                        0,
-                        0
-                    ]
-                },
-                {
-                    "id": 2,
-                    "value": [
-                        0.25,
-                        0.25,
-                        0.25
-                    ]
-                }
-            ],
-            "elements": [
-                {
-                    "id": 1,
-                    "value": "Si"
-                },
-                {
-                    "id": 2,
-                    "value": "Si"
-                }
-            ],
-            "name": "basis",
-            "units": "crystal"
-        },
-        "createdAt": "2016-04-03T05:25:37.430Z",
-        "creator": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "User",
-            "slug": "exadmin"
-        },
-        "derivedProperties": [
-            {
-                "name": "volume",
-                "units": "angstrom^3",
-                "value": 131.1
-            },
-            {
-                "name": "density",
-                "units": "g/cm^3",
-                "value": 2.33
-            },
-            {
-                "name": "symmetry",
-                "spaceGroupSymbol": "Fd-3m",
-                "tolerance": {
-                    "units": "angstrom",
-                    "value": 0.3
-                }
-            },
-            {
-                "degree": 10,
-                "name": "p-norm",
-                "value": 0.71
-            },
-            {
-                "element": "Si",
-                "name": "elemental_ratio",
-                "value": 0.71
-            },
-            {
-                "name": "inchi",
-                "value": ""
-            },
-            {
-                "name": "inchi_key",
-                "value": ""
-            }
-        ],
-        "exabyteId": "RKiswuxHKkF3uvLyA",
-        "formula": "Si",
-        "hash": "4ac3fa057e3530628eb1295c77110eaa",
-        "isDefault": false,
-        "isNonPeriodic": false,
-        "lattice": {
-            "name": "lattice",
-            "a": 5.14,
-            "alpha": 90,
-            "b": 5.14,
-            "beta": 90,
-            "c": 5.14,
-            "gamma": 90,
-            "type": "CUB",
-            "units": {
-                "angle": "degree",
-                "length": "angstrom"
-            },
-            "vectors": {
-                "a": [
-                    5,
-                    0.000121312,
-                    0.000131415
-                ],
-                "alat": 1,
-                "b": [
-                    0.000121312,
-                    5,
-                    0.000121314
-                ],
-                "c": [
-                    0.000121313,
-                    0.000121312,
-                    5
-                ],
-                "units": "angstrom"
-            }
-        },
-        "name": "Silicon FCC",
-        "owner": {
-            "_id": "HtxACY2wX4b2hS8Rv",
-            "cls": "Account",
-            "slug": "exabyte"
-        },
-        "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
-        "schemaVersion": "0.2.0",
-        "slug": "silicon-fcc",
-        "unitCellFormula": "Si2",
-        "updatedAt": "2016-04-04T17:58:42.867Z"
-    },
-    "miller_indices": [
-        0,
-        0,
-        1
-    ],
-    "number_of_layers": 3,
-    "vacuum": 15,
-    "xy_supercell_matrix": [
-        [
-            1,
-            0
-        ],
-        [
-            0,
-            1
-        ]
-    ],
-    "use_conventional_cell": true,
-    "use_orthogonal_z": true,
-    "make_primitive": true
-}

package/dist/js/schema/material/builders/base/selector_parameters.json

@@ -1,15 +0,0 @@
-{
-    "$id": "material/builders/base/selector-parameters",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Base Selector Parameters Schema",
-    "description": "Base parameters for all builder selectors",
-    "type": "object",
-    "properties": {
-        "default_index": {
-            "description": "Default index for the selector",
-            "type": "integer",
-            "minimum": 0,
-            "default": 0
-        }
-    }
-}

package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json

@@ -1,33 +0,0 @@
-{
-    "$id": "material/builders/single-material/two-dimensional/slab/builder-parameters",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Slab Builder Parameters Schema",
-    "description": "Parameters for the slab builder",
-    "type": "object",
-    "properties": {
-        "min_vacuum_size": {
-            "description": "Minimum size of the vacuum in layers or angstroms",
-            "type": [
-                "integer",
-                "number"
-            ],
-            "minimum": 0,
-            "default": 1
-        },
-        "in_unit_planes": {
-            "description": "Whether to cleave in unit planes",
-            "type": "boolean",
-            "default": true
-        },
-        "reorient_lattice": {
-            "description": "Whether to reorient the lattice",
-            "type": "boolean",
-            "default": true
-        },
-        "symmetrize": {
-            "description": "Whether to symmetrize the slab",
-            "type": "boolean",
-            "default": true
-        }
-    }
-}

package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json

@@ -1,159 +0,0 @@
-{
-    "$id": "material/builders/single-material/two-dimensional/slab/selector-parameters",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Slab Selector Parameters Schema",
-    "description": "Parameters for slab selection",
-    "type": "object",
-    "properties": {
-        "termination": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "Termination Schema",
-            "description": "Defines a specific termination of a slab",
-            "type": "object",
-            "required": [
-                "chemical_elements",
-                "space_group_symmetry_label"
-            ],
-            "properties": {
-                "chemical_elements": {
-                    "title": "Chemical Elements",
-                    "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
-                    "type": "string",
-                    "anyOf": [
-                        {
-                            "enum": [
-                                "H",
-                                "He",
-                                "Li",
-                                "Be",
-                                "B",
-                                "C",
-                                "N",
-                                "O",
-                                "F",
-                                "Ne",
-                                "Na",
-                                "Mg",
-                                "Al",
-                                "Si",
-                                "P",
-                                "S",
-                                "Cl",
-                                "Ar",
-                                "K",
-                                "Ca",
-                                "Sc",
-                                "Ti",
-                                "V",
-                                "Cr",
-                                "Mn",
-                                "Fe",
-                                "Co",
-                                "Ni",
-                                "Cu",
-                                "Zn",
-                                "Ga",
-                                "Ge",
-                                "As",
-                                "Se",
-                                "Br",
-                                "Kr",
-                                "Rb",
-                                "Sr",
-                                "Y",
-                                "Zr",
-                                "Nb",
-                                "Mo",
-                                "Tc",
-                                "Ru",
-                                "Rh",
-                                "Pd",
-                                "Ag",
-                                "Cd",
-                                "In",
-                                "Sn",
-                                "Sb",
-                                "Te",
-                                "I",
-                                "Xe",
-                                "Cs",
-                                "Ba",
-                                "La",
-                                "Ce",
-                                "Pr",
-                                "Nd",
-                                "Pm",
-                                "Sm",
-                                "Eu",
-                                "Gd",
-                                "Tb",
-                                "Dy",
-                                "Ho",
-                                "Er",
-                                "Tm",
-                                "Yb",
-                                "Lu",
-                                "Hf",
-                                "Ta",
-                                "W",
-                                "Re",
-                                "Os",
-                                "Ir",
-                                "Pt",
-                                "Au",
-                                "Hg",
-                                "Tl",
-                                "Pb",
-                                "Bi",
-                                "Po",
-                                "At",
-                                "Rn",
-                                "Fr",
-                                "Ra",
-                                "Ac",
-                                "Th",
-                                "Pa",
-                                "U",
-                                "Np",
-                                "Pu",
-                                "Am",
-                                "Cm",
-                                "Bk",
-                                "Cf",
-                                "Es",
-                                "Fm",
-                                "Md",
-                                "No",
-                                "Lr",
-                                "Rf",
-                                "Db",
-                                "Sg",
-                                "Bh",
-                                "Hs",
-                                "Mt",
-                                "Ds",
-                                "Rg",
-                                "Cn",
-                                "Nh",
-                                "Fl",
-                                "Mc",
-                                "Lv",
-                                "Ts",
-                                "Og"
-                            ]
-                        },
-                        {
-                            "type": "string",
-                            "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
-                        }
-                    ]
-                },
-                "space_group_symmetry_label": {
-                    "title": "Space Group Symmetry Label",
-                    "description": "Space group symmetry designation for the termination",
-                    "type": "string"
-                }
-            }
-        }
-    }
-}

package/dist/js/schema/material/reusable/slab/enums/exposed_face.json

@@ -1,11 +0,0 @@
-{
-    "$id": "material/reusable/slab/enums/exposed-face",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Slab Exposed Face Enum",
-    "$comment": "The slab exposed face (as used by passivation and analysis)",
-    "enum": [
-        "top",
-        "bottom",
-        "both"
-    ]
-}

package/dist/js/schema/material/reusable/slab/number_of_layers.json

@@ -1,9 +0,0 @@
-{
-    "$id": "material/reusable/slab/number-of-layers",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Number of Layers Schema",
-    "description": "Number of atomic layers in a structural component",
-    "type": "integer",
-    "minimum": 1,
-    "default": 1
-}

package/dist/js/schema/material/reusable/slab/vacuum.json

@@ -1,9 +0,0 @@
-{
-    "$id": "material/reusable/slab/vacuum",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Vacuum Thickness Schema",
-    "description": "Vacuum thickness in Angstroms",
-    "type": "number",
-    "minimum": 0,
-    "default": 5
-}