@mat3ra/esse 2025.5.17-2 → 2025.6.14-0

package/dist/js/example/apse/materials/builders/slab/pymatgen/parameters.json

@@ -1,5 +1,5 @@
 {
-    "min_vacuum_size": 1,
+    "min_vacuum_size": 0,
     "in_unit_planes": true,
     "reorient_lattice": true,
     "symmetrize": false

package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json

@@ -0,0 +1,288 @@
+{
+    "stack_components": [
+        {
+            "crystal": {
+                "_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
+            ],
+            "use_conventional_cell": true,
+            "termination_top": {
+                "chemical_elements": "Si",
+                "space_group_symmetry_label": "P4/mmm_2"
+            },
+            "number_of_repetitions": 5
+        },
+        {
+            "direction": "z",
+            "size": 10,
+            "crystal": {
+                "_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"
+            }
+        }
+    ],
+    "direction": "z",
+    "xy_supercell_matrix": [
+        [
+            2,
+            0
+        ],
+        [
+            0,
+            2
+        ]
+    ]
+}

package/dist/js/example/{material/reusable/supercell → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json

@@ -1,6 +1,6 @@
 [
     [
-        1,
+        2,
         0,
         0
     ],
@@ -12,6 +12,6 @@
     [
         0,
         0,
-        3
+        2
     ]
 ]

package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json

@@ -0,0 +1,7 @@
+{
+    "coordinate": [
+        0.25,
+        0.25,
+        0.25
+    ]
+}

package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json

@@ -0,0 +1,128 @@
+{
+    "_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_components/entities/core/three_dimensional/void.json

@@ -0,0 +1,20 @@
+{
+    "center_coordinate": [
+        0.5,
+        0.5,
+        0.5
+    ],
+    "shape": {
+        "shape": "box",
+        "min_coordinate": [
+            0,
+            0,
+            0
+        ],
+        "max_coordinate": [
+            0.5,
+            0.5,
+            0.5
+        ]
+    }
+}

package/dist/js/example/{materials_category/defects/configuration.json → materials_category_components/entities/core/two_dimensional/vacuum.json}

@@ -1,5 +1,7 @@
 {
-    "host": {
+    "direction": "z",
+    "size": 10,
+    "crystal": {
         "_id": "LCthJ6E2QabYCZqf3",
         "basis": {
             "coordinates": [

package/dist/js/example/materials_category_components/entities/core/zero_dimensional/atom.json

@@ -0,0 +1,3 @@
+{
+    "chemical_element": "Si"
+}

package/dist/js/example/materials_category_components/entities/reusable/repetitions.json

@@ -0,0 +1,5 @@
+[
+    2,
+    2,
+    1
+]