Merge pull request #3 from Exabyte-io/feature/SOF-7020

Feature/SOF-7020
Exabyte-io · Oct 14, 2023 · f3a2f6b · f3a2f6b
2 parents 75ca8d3 + 3177ca2
commit f3a2f6b
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Showing 14 changed files with 365 additions and 17 deletions.
diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml
@@ -30,6 +30,13 @@ jobs:
         uses: ./actions/yaml/lint
         with:
           python-version: ${{ matrix.python-version }}
+          targets: ./applications ./materials ./properties ./workflows
+
+      - name: Run JSON linter
+        uses: ./actions/json/lint
+        with:
+          python-version: 3.10.X
+          targets: ./applications ./materials ./properties ./workflows
 
       - name: Run ruff linter
         uses: ./actions/py/lint

diff --git a/materials/Graphene.json b/materials/Graphene.json
@@ -0,0 +1,92 @@
+{
+    "lattice": {
+        "a": 2.467291,
+        "b": 2.467291,
+        "c": 20,
+        "alpha": 90,
+        "beta": 90,
+        "gamma": 120,
+        "units": {
+            "length": "angstrom",
+            "angle": "degree"
+        },
+        "type": "HEX",
+        "vectors": {
+            "a": [
+                2.467291,
+                0,
+                0
+            ],
+            "b": [
+                -1.233645,
+                2.136737,
+                0
+            ],
+            "c": [
+                0,
+                0,
+                20
+            ],
+            "alat": 1,
+            "units": "angstrom"
+        }
+    },
+    "basis": {
+        "elements": [
+            {
+                "id": 0,
+                "value": "C"
+            },
+            {
+                "id": 1,
+                "value": "C"
+            }
+        ],
+        "coordinates": [
+            {
+                "id": 0,
+                "value": [
+                    0,
+                    0,
+                    0
+                ]
+            },
+            {
+                "id": 1,
+                "value": [
+                    0.333333,
+                    0.666667,
+                    0
+                ]
+            }
+        ],
+        "units": "crystal",
+        "cell": [
+            [
+                2.467291,
+                0,
+                0
+            ],
+            [
+                -1.2336454999999995,
+                2.136736684528712,
+                0
+            ],
+            [
+                0,
+                0,
+                20
+            ]
+        ],
+        "constraints": []
+    },
+    "name": "Graphene",
+    "isNonPeriodic": false,
+    "external": {
+        "id": "mp-1040425",
+        "source": "materials project",
+        "doi": "10.17188/1405723",
+        "url": "https://next-gen.materialsproject.org/materials/mp-1040425/",
+        "origin": true
+    }
+}
diff --git a/materials/Na4Cl4.json b/materials/Na4Cl4.json
@@ -105,12 +105,12 @@
             [
                 1,
                 0,
-                6.123233995736766e-17
+                0
             ],
             [
-                1.6081226496766366e-16,
+                0,
                 1,
-                6.123233995736766e-17
+                0
             ],
             [
                 0,
@@ -120,9 +120,9 @@
         ]
     },
     "lattice": {
-        "a": 5.691694,
-        "b": 5.691694,
-        "c": 5.691694,
+        "a": 5.58813,
+        "b": 5.58813,
+        "c": 5.58813,
         "alpha": 90,
         "beta": 90,
         "gamma": 90,
@@ -133,22 +133,31 @@
         "type": "CUB",
         "vectors": {
             "a": [
-                5.691694,
+                5.58813,
                 0,
                 0
             ],
             "b": [
                 0,
-                5.691694,
+                5.58813,
                 0
             ],
             "c": [
                 0,
                 0,
-                5.691694
+                5.58813
             ],
             "alat": 1,
             "units": "angstrom"
         }
+    },
+    "name": "Na4Cl4",
+    "isNonPeriodic": false,
+    "external": {
+        "id": "mp-22862",
+        "source": "materials project",
+        "doi": "10.17188/1199028",
+        "url": "https://next-gen.materialsproject.org/materials/mp-22862/",
+        "origin": true
     }
 }
diff --git a/materials/Si.json b/materials/Si.json
@@ -30,16 +30,25 @@
         ]
     },
     "lattice": {
-        "a": 5,
-        "b": 5,
-        "c": 5,
-        "alpha": 90,
-        "beta": 90,
-        "gamma": 90,
+        "a": 3.867,
+        "b": 3.867,
+        "c": 3.867,
+        "alpha": 60,
+        "beta": 60,
+        "gamma": 60,
         "type": "TRI",
         "units": {
             "length": "angstrom",
             "angle": "degree"
         }
+    },
+    "name": "Si",
+    "isNonPeriodic": false,
+    "external": {
+        "id": "mp-149",
+        "source": "materials project",
+        "doi": "10.17188/1190959",
+        "url": "https://next-gen.materialsproject.org/materials/mp-149/",
+        "origin": true
     }
 }
diff --git a/materials/WS2.json b/materials/WS2.json
@@ -0,0 +1,104 @@
+{
+    "lattice": {
+        "a": 3.184222,
+        "b": 3.184222,
+        "c": 12.97828,
+        "alpha": 90,
+        "beta": 90,
+        "gamma": 120,
+        "units": {
+            "length": "angstrom",
+            "angle": "degree"
+        },
+        "type": "HEX",
+        "vectors": {
+            "a": [
+                1.5921114461115318,
+                -2.7576179159771317,
+                0.0
+            ],
+            "b": [
+                1.5921114461115318,
+                2.7576179159771317,
+                0.0
+            ],
+            "c": [
+                0.0,
+                0.0,
+                12.97828236
+            ],
+            "alat": 1,
+            "units": "angstrom"
+        }
+    },
+    "basis": {
+        "elements": [
+            {
+                "id": 0,
+                "value": "W"
+            },
+            {
+                "id": 1,
+                "value": "S"
+            },
+            {
+                "id": 2,
+                "value": "S"
+            }
+        ],
+        "coordinates": [
+            {
+                "id": 0,
+                "value": [
+                    0.333333,
+                    0.666667,
+                    0.120195
+                ]
+            },
+            {
+                "id": 1,
+                "value": [
+                    0,
+                    0,
+                    0
+                ]
+            },
+            {
+                "id": 2,
+                "value": [
+                    0.0,
+                    0.0,
+                    0.24039
+                ]
+            }
+        ],
+        "units": "crystal",
+        "cell": [
+            [
+                1.5921114461115318,
+                -2.7576179159771317,
+                0.0
+            ],
+            [
+                1.5921114461115318,
+                2.7576179159771317,
+                0.0
+            ],
+            [
+                0,
+                0,
+                12.97828236
+            ]
+        ],
+        "constraints": []
+    },
+    "name": "WS2",
+    "isNonPeriodic": false,
+    "external": {
+        "id": "mp-224",
+        "source": "materials project",
+        "doi": "10.17188/1197614",
+        "url": "https://next-gen.materialsproject.org/materials/mp-224/",
+        "origin": true
+    }
+}
diff --git a/materials/categories.yml b/materials/categories.yml
@@ -43,6 +43,18 @@ categories:
     - carbide
 
 entities:
+  - filename: Graphene.json
+    categories:
+      - 2D
+      - surface
+      - semi-metal
+      - non-magnetic
+  - filename: h-BN.json
+    categories:
+      - 2D
+      - surface
+      - insulator
+      - non-magnetic
   - filename: Na4Cl4.json
     categories:
       - 3D
@@ -54,3 +66,9 @@ entities:
       - 3D
       - bulk
       - semiconductor
+  - filename: WS2.json
+    categories:
+      - 2D
+      - surface
+      - semiconductor
+      - non-magnetic