feature/SOF 7353 - add Ni/Gr interface

dist/js/material.d.ts

@@ -1570,6 +1570,41 @@ export declare class MaterialStandata extends Standata {
                     build?: undefined;
                 })[];
             };
+            "Ni3C2-[Graphene_on_Ni(111)_Interface]-HEX_[P3m1]_2D_[Interface]-[m3-DGZkTWq23Wwu9HETN].json": {
+                name: string;
+                lattice: {
+                    type: string;
+                    a: number;
+                    b: number;
+                    c: number;
+                    alpha: number;
+                    beta: number;
+                    gamma: number;
+                    units: {
+                        length: string;
+                        angle: string;
+                    };
+                };
+                basis: {
+                    units: string;
+                    elements: {
+                        id: number;
+                        value: string;
+                    }[];
+                    coordinates: {
+                        id: number;
+                        value: number[];
+                    }[];
+                };
+                external: {
+                    id: string;
+                    source: string;
+                    doi: string;
+                    url: string;
+                    origin: boolean;
+                };
+                isNonPeriodic: boolean;
+            };
         };
     };
 }

materials/Ni3C2-[Graphene_on_Ni(111)_Interface]-HEX_[P3m1]_2D_[Interface]-[m3-DGZkTWq23Wwu9HETN].json

@@ -0,0 +1 @@
+{"name": "Ni3C2, Graphene on Ni(111) Interface, HEX (P3m1) 2D (Interface), m3-DGZkTWq23Wwu9HETN", "lattice": {"type": "HEX", "a": 2.478974, "b": 2.478974, "c": 26.14815, "alpha": 90.0, "beta": 90.0, "gamma": 60.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Ni"}, {"id": 1, "value": "Ni"}, {"id": 2, "value": "Ni"}, {"id": 3, "value": "C"}, {"id": 4, "value": "C"}], "coordinates": [{"id": 0, "value": [0.6666667, 0.6666687, 0.3595043]}, {"id": 1, "value": [1.0, 2e-06, 0.4369122]}, {"id": 2, "value": [0.3333333, 0.3333353, 0.5143201]}, {"id": 3, "value": [0.3333333, 0.3333333, 0.5946317]}, {"id": 4, "value": [0.6666667, 0.6666667, 0.5946317]}]}, "external": {"id": "m3-DGZkTWq23Wwu9HETN", "source": "Mat3ra", "doi": "https://doi.org/10.48550/arXiv.1902.10838", "url": "https://platform.mat3ra.com/bank/materials/DGZkTWq23Wwu9HETN", "origin": true}, "isNonPeriodic": false}

materials/categories.yml

@@ -331,3 +331,9 @@ entities:
       - layer
       - semi-metal
       - non-magnetic
+  - filename: Ni3C2-[Graphene_on_Ni(111)_Interface]-HEX_[P3m1]_2D_[Interface]-[m3-DGZkTWq23Wwu9HETN].json
+    categories:
+      - 2D
+      - interface
+      - semi-metal
+      - non-magnetic

materials/sources/m3-DGZkTWq23Wwu9HETN.poscar

@@ -0,0 +1,13 @@
+C2(001)-Ni4(111), Interface, Strain 0.127pct
+1.0
+   2.478974000	   0.000000000	   0.000000000
+   1.239487000	   2.146854000	   0.000000000
+   0.000000000	   0.000000000	  26.148150000
+Ni C
+3 2
+direct
+   0.666666700    0.666668700    0.359504300  Ni
+   1.000000000    0.000002000    0.436912200  Ni
+   0.333333300    0.333335300    0.514320100  Ni
+   0.333333300    0.333333300    0.594631700  C
+   0.666666700    0.666666700    0.594631700  C

materials/sources/manifest.yml

@@ -490,3 +490,14 @@ sources:
           vacuum_width: 5
           vacuum_length: 5
           edge_type: zigzag
+
+  - filename: m3-DGZkTWq23Wwu9HETN.poscar
+    common_name: Graphene on Ni(111) Interface
+    lattice_type: HEX
+    space_group: P3m1
+    dimensionality: 2D
+    form_factor: Interface
+    source_id: m3-DGZkTWq23Wwu9HETN
+    source: Mat3ra
+    doi: https://doi.org/10.48550/arXiv.1902.10838
+    url: https://platform.mat3ra.com/bank/materials/DGZkTWq23Wwu9HETN