Merge pull request #305 from Exabyte-io/feature/jarvis-db-entry-addition

Feature/jarvis db entry addition

example/3pse/db/nist_jarvis/2024.3.13/db_entry.json

@@ -0,0 +1,91 @@
+{
+    "phi": {
+        "nelect": 48,
+        "phi": 4.73414095269429,
+        "scf_vbm": -1.6519,
+        "scf_cbm": -1.6472,
+        "Ef": -1.97822464,
+        "scf_gap": 0.0,
+        "avg_max": 2.7559163126942896,
+        "scf_dir": false
+    },
+    "atoms": {
+        "lattice_mat": [
+            [
+                3.353617811446221,
+                0.0,
+                0.0
+            ],
+            [
+                0.0,
+                6.273423021773385,
+                0.0
+            ],
+            [
+                0.0,
+                0.0,
+                33.313518
+            ]
+        ],
+        "coords": [
+            [
+                0.0,
+                0.6004615456553349,
+                0.2002745956304112
+            ],
+            [
+                0.5,
+                0.9651745521229684,
+                0.205389889617873
+            ],
+            [
+                0.0,
+                0.8600702878546368,
+                0.2642586539633663
+            ],
+            [
+                0.5,
+                0.3508476059345406,
+                0.2471701152668883
+            ],
+            [
+                0.5,
+                0.7055702442093444,
+                0.1414059027438078
+            ],
+            [
+                0.0,
+                0.2147957642231673,
+                0.1584938427776558
+            ]
+        ],
+        "elements": [
+            "Mo",
+            "Mo",
+            "Te",
+            "Te",
+            "Te",
+            "Te"
+        ],
+        "abc": [
+            3.35362,
+            6.27342,
+            33.31352
+        ],
+        "angles": [
+            90.0,
+            90.0,
+            90.0
+        ],
+        "cartesian": false,
+        "props": [
+            "",
+            "",
+            "",
+            "",
+            "",
+            ""
+        ]
+    },
+    "jid": "JVASP-677"
+}

schema/3pse/db/nist_jarvis/2024.3.13/atoms.json

@@ -0,0 +1,53 @@
+{
+    "$id": "3pse/db/nist-jarvis/2024.3.13/atoms",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
+    "additionalProperties": false,
+    "type": "object",
+    "properties": {
+        "lattice_mat": {
+            "type": "array",
+            "description": "Crystal lattice vectors as a 3x3 matrix, in Angstroms",
+            "items": {
+                "$ref": "../../../../core/primitive/array_of_3_numbers.json"
+            },
+            "minItems": 3,
+            "maxItems": 3
+        },
+        "coords": {
+            "type": "array",
+            "description": "Atomic coordinates for each atom in the unit cell",
+            "items": {
+                "$ref": "../../../../core/primitive/array_of_3_numbers.json"
+            },
+            "minItems": 1
+        },
+        "elements": {
+            "type": "array",
+            "description": "Atomic elements for each atom in the unit cell in the same order as `coords`",
+            "items": {
+                "type": "string"
+            },
+            "minItems": 1
+        },
+        "abc": {
+            "description": "Lattice constants a, b, and c, in Angstroms",
+            "$ref": "../../../../core/primitive/array_of_3_numbers.json"
+        },
+        "angles": {
+            "description": "Angles between lattice vectors alpha, beta, and gamma, in degrees",
+            "$ref": "../../../../core/primitive/array_of_3_numbers.json"
+        },
+        "cartesian": {
+            "type": "boolean",
+            "description": "True if the coordinates are in Cartesian space, false if in fractional space"
+        },
+        "props": {
+            "type": "array",
+            "items": {
+                "type": "string"
+            },
+            "description": "Additional properties for each of the atoms"
+        }
+    }
+}

schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json

@@ -0,0 +1,16 @@
+{
+    "$id": "3pse/db/nist-jarvis/2024.3.13/db-entry",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "NIST J.A.R.V.I.S. db entry schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
+    "additionalProperties": true,
+    "type": "object",
+    "properties": {
+        "atoms": {
+            "$ref": "./atoms.json"
+        },
+        "jid": {
+            "type": "string",
+            "description": "The id of the entry in the database, e.g. JVASP-677"
+        }
+    }
+}