@jjlmoya/utils-science 1.40.0 → 1.42.0

package/src/tool/crystal-lattice-structure-finder/structures/shared.ts

@@ -0,0 +1,86 @@
+import type { AtomSite } from '../data';
+
+export const cubeVertices: [number, number, number][] = [
+  [0, 0, 0],
+  [1, 0, 0],
+  [1, 1, 0],
+  [0, 1, 0],
+  [0, 0, 1],
+  [1, 0, 1],
+  [1, 1, 1],
+  [0, 1, 1],
+];
+
+export const cubeEdges: [number, number][] = [
+  [0, 1],
+  [1, 2],
+  [2, 3],
+  [3, 0],
+  [4, 5],
+  [5, 6],
+  [6, 7],
+  [7, 4],
+  [0, 4],
+  [1, 5],
+  [2, 6],
+  [3, 7],
+];
+
+export const hexVertices: [number, number, number][] = [
+  [1, 0, 0],
+  [0.5, 0.866, 0],
+  [-0.5, 0.866, 0],
+  [-1, 0, 0],
+  [-0.5, -0.866, 0],
+  [0.5, -0.866, 0],
+  [1, 0, 1],
+  [0.5, 0.866, 1],
+  [-0.5, 0.866, 1],
+  [-1, 0, 1],
+  [-0.5, -0.866, 1],
+  [0.5, -0.866, 1],
+];
+
+export const hexEdges: [number, number][] = [
+  [0, 1],
+  [1, 2],
+  [2, 3],
+  [3, 4],
+  [4, 5],
+  [5, 0],
+  [6, 7],
+  [7, 8],
+  [8, 9],
+  [9, 10],
+  [10, 11],
+  [11, 6],
+  [0, 6],
+  [1, 7],
+  [2, 8],
+  [3, 9],
+  [4, 10],
+  [5, 11],
+];
+
+export function cubeCorners(prefix: string): AtomSite[] {
+  return cubeVertices.map(([x, y, z], index) => ({
+    id: `${prefix}-corner-${index}`,
+    x,
+    y,
+    z,
+    role: 'corner' as const,
+  }));
+}
+
+export const cubeFaceCenters: AtomSite[] = [
+  { id: 'face-bottom', x: 0.5, y: 0.5, z: 0, role: 'face' },
+  { id: 'face-top', x: 0.5, y: 0.5, z: 1, role: 'face' },
+  { id: 'face-front', x: 0.5, y: 0, z: 0.5, role: 'face' },
+  { id: 'face-back', x: 0.5, y: 1, z: 0.5, role: 'face' },
+  { id: 'face-left', x: 0, y: 0.5, z: 0.5, role: 'face' },
+  { id: 'face-right', x: 1, y: 0.5, z: 0.5, role: 'face' },
+];
+
+export function renamedSites(prefix: string, sites: AtomSite[]): AtomSite[] {
+  return sites.map((site) => ({ ...site, id: `${prefix}-${site.id}` }));
+}

package/src/tool/crystal-lattice-structure-finder/structures/simple-cubic.ts

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+import type { LatticeStructure } from '../data';
+import { cubeCorners, cubeEdges, cubeVertices } from './shared';
+
+export const simpleCubic: LatticeStructure = {
+  id: 'simple-cubic',
+  name: 'Simple cubic',
+  shortName: 'SC',
+  cellGeometry: 'cubic',
+  coordinationNumber: 6,
+  atomsPerCell: 1,
+  packingFactor: Math.PI / 6,
+  radiusToA: 0.5,
+  vertices: cubeVertices,
+  edges: cubeEdges,
+  sites: cubeCorners('sc'),
+};

package/src/tool/crystal-lattice-structure-finder/structures/wurtzite.ts

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+import type { LatticeStructure } from '../data';
+import { hexEdges, hexVertices } from './shared';
+
+export const wurtzite: LatticeStructure = {
+  id: 'wurtzite',
+  name: 'Wurtzite',
+  shortName: 'WZ',
+  cellGeometry: 'hexagonal',
+  coordinationNumber: 4,
+  atomsPerCell: 2,
+  packingFactor: 0.34,
+  radiusToA: 0.375,
+  cToA: 1.633,
+  vertices: hexVertices,
+  edges: hexEdges,
+  sites: [
+    { id: 'wurtzite-a-bottom', x: 0.5, y: 0.5, z: 0, role: 'face' },
+    { id: 'wurtzite-a-top', x: 0.5, y: 0.5, z: 1, role: 'face' },
+    { id: 'wurtzite-b-a', x: 0.33, y: 0.42, z: 0.375, role: 'interior' },
+    { id: 'wurtzite-b-b', x: 0.67, y: 0.58, z: 0.875, role: 'interior' },
+  ],
+};

package/src/tool/crystal-lattice-structure-finder/structures/zinc-blende.ts

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+import type { LatticeStructure } from '../data';
+import { cubeCorners, cubeEdges, cubeFaceCenters, cubeVertices, renamedSites } from './shared';
+
+export const zincBlende: LatticeStructure = {
+  id: 'zinc-blende',
+  name: 'Zinc blende',
+  shortName: 'ZnS',
+  cellGeometry: 'cubic',
+  coordinationNumber: 4,
+  atomsPerCell: 4,
+  packingFactor: 0.34,
+  radiusToA: Math.sqrt(3) / 8,
+  vertices: cubeVertices,
+  edges: cubeEdges,
+  sites: [
+    ...cubeCorners('zinc-blende'),
+    ...renamedSites('zinc-blende', cubeFaceCenters),
+    { id: 'zinc-blende-tetra-a', x: 0.25, y: 0.25, z: 0.25, role: 'interior' },
+    { id: 'zinc-blende-tetra-b', x: 0.75, y: 0.75, z: 0.25, role: 'interior' },
+    { id: 'zinc-blende-tetra-c', x: 0.75, y: 0.25, z: 0.75, role: 'interior' },
+    { id: 'zinc-blende-tetra-d', x: 0.25, y: 0.75, z: 0.75, role: 'interior' },
+  ],
+};