@mat3ra/esse 2025.7.1-0 → 2025.7.29-0

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

@@ -0,0 +1,306 @@
+{
+    "stack_components": [
+        {
+            "crystal": {
+                "_id": "LCthJ6E2QabYCZqf3",
+                "basis": {
+                    "coordinates": [
+                        {
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+                            "value": [
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+                                0,
+                                0
+                            ]
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+                        {
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+                            "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": {
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+                    "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
+        ]
+    ],
+    "strain_matrix": [
+        [
+            1.02,
+            0,
+            0
+        ],
+        [
+            0,
+            1.02,
+            0
+        ],
+        [
+            0,
+            0,
+            1
+        ]
+    ],
+    "gap": 2.5
+}