update: generate two materials

Exabyte-io · Feb 19, 2024 · 4996dd4 · 4996dd4
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commit 4996dd4
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diff --git a/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json b/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json
@@ -0,0 +1,56 @@
+{
+    "name": "BN, Hexagonal Boron Nitride, HEX (P6/mmm) 2D (Monolayer), 2dm-4991",
+    "lattice": {
+        "type": "HEX",
+        "a": 2.508995,
+        "b": 2.5089957627146364,
+        "c": 20.0,
+        "alpha": 90.0,
+        "beta": 90.0,
+        "gamma": 120.00000312847749,
+        "units": {
+            "length": "angstrom",
+            "angle": "degree"
+        }
+    },
+    "basis": {
+        "units": "crystal",
+        "elements": [
+            {
+                "id": 1,
+                "value": "B"
+            },
+            {
+                "id": 2,
+                "value": "N"
+            }
+        ],
+        "coordinates": [
+            {
+                "id": 1,
+                "value": [
+                    0.0,
+                    0.0,
+                    0.5
+                ]
+            },
+            {
+                "id": 2,
+                "value": [
+                    0.333333,
+                    0.666667,
+                    0.5
+                ]
+            }
+        ]
+    },
+    "external": {
+        "external": {
+            "id": "2dm-4991",
+            "source": "2dmatpedia",
+            "doi": "10.1038/s41597-019-0097-3",
+            "url": "http://www.2dmatpedia.org/2dmaterials/doc/2dm-4991/",
+            "origin": true
+        }
+    }
+}
diff --git a/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json b/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json
@@ -0,0 +1 @@
+{"name": "C, Graphene, HEX (P6/mmm) 2D (Monolayer), 2dm-3993", "lattice": {"type": "HEX", "a": 2.464955, "b": 2.4649555538143075, "c": 19.996729, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000598781763, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 1, "value": "C"}, {"id": 2, "value": "C"}], "coordinates": [{"id": 1, "value": [0.333333, 0.666667, 0.5]}, {"id": 2, "value": [0.666667, 0.333333, 0.5]}]}, "external": {"external": {"id": "2dm-3993", "source": "2dmatpedia", "doi": "10.1038/s41597-019-0097-3", "url": "http://www.2dmatpedia.org/2dmaterials/doc/2dm-3993/", "origin": true}}}
diff --git a/materials/sources/manifest.yml b/materials/sources/manifest.yml
@@ -9,6 +9,7 @@ sources:
     source: 2dmatpedia
     doi: 10.1038/s41597-019-0097-3
     url: http://www.2dmatpedia.org/2dmaterials/doc/2dm-3993/
+
   - filename: 2dm-4991.poscar
     common_name: Hexagonal Boron Nitride
     lattice_type: HEX
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		{"name": "C, Graphene, HEX (P6/mmm) 2D (Monolayer), 2dm-3993", "lattice": {"type": "HEX", "a": 2.464955, "b": 2.4649555538143075, "c": 19.996729, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000598781763, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 1, "value": "C"}, {"id": 2, "value": "C"}], "coordinates": [{"id": 1, "value": [0.333333, 0.666667, 0.5]}, {"id": 2, "value": [0.666667, 0.333333, 0.5]}]}, "external": {"external": {"id": "2dm-3993", "source": "2dmatpedia", "doi": "10.1038/s41597-019-0097-3", "url": "http://www.2dmatpedia.org/2dmaterials/doc/2dm-3993/", "origin": true}}}