@mat3ra/esse 2025.5.17-0 → 2025.5.17-2

package/dist/js/example/core/reusable/coordinate_conditions/box.json

@@ -0,0 +1,13 @@
+{
+    "shape": "box",
+    "min_coordinate": [
+        0,
+        0,
+        0
+    ],
+    "max_coordinate": [
+        0.5,
+        0.5,
+        0.5
+    ]
+}

package/dist/js/example/material/reusable/slab_configuration_with_termination.json

@@ -0,0 +1,156 @@
+{
+    "slab_configuration": {
+        "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
+    },
+    "termination": {
+        "chemical_elements": "Si",
+        "space_group_symmetry_label": "P4/mmm_2"
+    }
+}

package/dist/js/example/materials_category/defects/one_dimensional/terrace/configuration.json

@@ -0,0 +1,144 @@
+{
+    "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"
+    },
+    "number_of_added_layers": 3,
+    "defect_type": "terrace",
+    "cut_direction": [
+        1,
+        0,
+        0
+    ],
+    "pivot_coordinate": [
+        0.5,
+        0.5,
+        0.5
+    ],
+    "use_cartesian_coordinates": false,
+    "rotate_to_match_pbc": true
+}