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* replace iconify with HTML entities * extract Lattice.svelte from StructureScene * add 2 MP P1 structures * sort JSON structures by MP ID number * /structure demo make grid wider * fix tests + update deps * install-cmd: npm install --force * revert accidental line stage * only render Lattice if available
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,75 @@ | ||
| <script lang="ts"> | ||
| import { add, type Vector } from '$lib' | ||
| import { T } from '@threlte/core' | ||
| import { BufferGeometry, Vector3 } from 'three' | ||
| export let matrix: [Vector, Vector, Vector] | ||
| export let show_cell: 'surface' | 'wireframe' | null = `wireframe` | ||
| // thickness of the wireframe lines that indicate the lattice's unit cell | ||
| // due to limitations of OpenGL with WebGL renderer, on most platforms linewidth will be 1 regardless of set value | ||
| // see https://threejs.org/docs/#api/en/materials/MeshBasicMaterial.wireframe | ||
| export let cell_color: string = `white` | ||
| export let cell_line_width: number = 1 | ||
| // cell opacity | ||
| export let cell_opacity: number | undefined = undefined | ||
| // whether to show the lattice vectors | ||
| export let show_vectors: boolean = true | ||
| // lattice vector colors | ||
| export let vector_colors: [string, string, string] = [`red`, `green`, `blue`] | ||
| // lattice vector origin (all arrows start from this point) | ||
| export let vector_origin: Vector = [-1, -1, -1] | ||
| $: [vec_a, vec_b, vec_c] = matrix | ||
| const origin = [0, 0, 0] | ||
| $: points = [ | ||
| origin, | ||
| add(origin, vec_a), | ||
| origin, | ||
| add(origin, vec_b), | ||
| origin, | ||
| add(origin, vec_c), | ||
| add(origin, vec_a), | ||
| add(origin, vec_a, vec_b), | ||
| add(origin, vec_a), | ||
| add(origin, vec_a, vec_c), | ||
| add(origin, vec_b), | ||
| add(origin, vec_b, vec_a), | ||
| add(origin, vec_b), | ||
| add(origin, vec_b, vec_c), | ||
| add(origin, vec_c), | ||
| add(origin, vec_c, vec_a), | ||
| add(origin, vec_c), | ||
| add(origin, vec_c, vec_b), | ||
| add(origin, vec_a, vec_b), | ||
| add(origin, vec_a, vec_b, vec_c), | ||
| add(origin, vec_a, vec_c), | ||
| add(origin, vec_a, vec_b, vec_c), | ||
| add(origin, vec_b, vec_c), | ||
| add(origin, vec_a, vec_b, vec_c), | ||
| ] | ||
| </script> | ||
|
|
||
| {#if show_cell} | ||
| <T.LineSegments | ||
| geometry={new BufferGeometry().setFromPoints(points.map((p) => new Vector3(...p)))} | ||
| > | ||
| <T.LineBasicMaterial | ||
| color={cell_color} | ||
| opacity={cell_opacity} | ||
| linewidth={cell_line_width} | ||
| /> | ||
| </T.LineSegments> | ||
| {/if} | ||
|
|
||
| {#if show_vectors} | ||
| {#each matrix as vec, idx} | ||
| {@const [x, y, z] = vec ?? []} | ||
| <T.Group position={vector_origin}> | ||
| <T.ArrowHelper | ||
| args={[{ x, y, z }, { x: 0, y: 0, z: 0 }, 6, vector_colors[idx], 1, 1, 1]} | ||
| /> | ||
| </T.Group> | ||
| {/each} | ||
| {/if} |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1 @@ | ||
| {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.538843, 0.0, 0.0], [0.013561999999999736, 6.980989, 0.0], [0.011766000000000597, 0.062471999999996426, 13.284895000000004]], "pbc": [true, true, true], "a": 4.538843, "b": 6.981002173468005, "c": 13.285047096287055, "alpha": 89.73047155796912, "beta": 89.94925556341678, "gamma": 89.88869136103648, "volume": 420.9400424559625}, "sites": [{"species": [{"element": "Ag", "oxidation_state": 1, "occu": 1}], "abc": [0.012024000000000035, 0.7900990000000001, 0.457361], "xyz": [0.07067168039600022, 5.544244684303, 6.075992862095002], "label": "Ag+", "properties": {}}, {"species": [{"element": "Ag", "oxidation_state": 1, "occu": 1}], "abc": [0.011587999999999932, 0.21110200000000012, 0.544301], "xyz": [0.06186332357399996, 1.5077043119499989, 7.230981633395003], "label": "Ag+", "properties": {}}, {"species": [{"element": "Ag", "oxidation_state": 1, "occu": 1}], "abc": [0.987252, 0.29174500000000003, 0.043733], "xyz": [4.485453037604, 2.039400723781, 0.5809883130350002], "label": "Ag+", "properties": {}}, {"species": [{"element": "Ag", "oxidation_state": 1, "occu": 1}], "abc": [0.987558, 0.7051530000000001, 0.949779], "xyz": [4.503109100094001, 4.9819999300049975, 12.617714288205004], "label": "Ag+", "properties": {}}, {"species": [{"element": "Hg", "oxidation_state": 2, "occu": 1}], "abc": [0.501077, 0.6275310000000001, 0.244061], "xyz": [2.285692031059, 4.396033986950999, 3.242324758595001], "label": "Hg2+", "properties": {}}, {"species": [{"element": "Hg", "oxidation_state": 2, "occu": 1}], "abc": [0.504748, 0.3705710000000001, 0.757356], "xyz": [2.3049086611620004, 2.634265618750998, 10.061394937620003], "label": "Hg2+", "properties": {}}, {"species": [{"element": "Hg", "oxidation_state": 2, "occu": 1}], "abc": [0.495424, 0.12873400000000002, 0.262097], "xyz": [2.2534814782419996, 0.9150643617099992, 3.4819311248150013], "label": "Hg2+", "properties": {}}, {"species": [{"element": "Hg", "oxidation_state": 2, "occu": 1}], "abc": [0.49655800000000005, 0.871745, 0.739496], "xyz": [2.2743223180200007, 6.131840049916998, 9.824126712920004], "label": "Hg2+", "properties": {}}, {"species": [{"element": "S", "oxidation_state": -2, "occu": 1}], "abc": [0.509305, 0.861151, 0.378621], "xyz": [2.327789218663, 6.035338869450999, 5.0299402297950015], "label": "S2-", "properties": {}}, {"species": [{"element": "S", "oxidation_state": -2, "occu": 1}], "abc": [0.509056, 0.13759900000000014, 0.623569], "xyz": [2.3197282927000002, 0.9995327079789987, 8.284048690255004], "label": "S2-", "properties": {}}, {"species": [{"element": "S", "oxidation_state": -2, "occu": 1}], "abc": [0.489144, 0.36278900000000003, 0.127331], "xyz": [2.2265661413560003, 2.540580640553, 1.6915789652450006], "label": "S2-", "properties": {}}, {"species": [{"element": "S", "oxidation_state": -2, "occu": 1}], "abc": [0.491765, 0.6355380000000002, 0.872781], "xyz": [2.2509324354970004, 4.491208161713998, 11.594803942995004], "label": "S2-", "properties": {}}, {"species": [{"element": "Br", "oxidation_state": -1, "occu": 1}], "abc": [0.0048160000000000425, 0.874179, 0.127765], "xyz": [0.03521796647600004, 6.110615718111, 1.6973446096750004], "label": "Br-", "properties": {}}, {"species": [{"element": "Cl", "oxidation_state": -1, "occu": 1}], "abc": [5.999999999994898e-05, 0.13324700000000012, 0.87003], "xyz": [0.012316199374000254, 0.9845483554429977, 11.558257196850002], "label": "Cl-", "properties": {}}, {"species": [{"element": "Cl", "oxidation_state": -1, "occu": 1}], "abc": [0.999898, 0.3710000000000001, 0.372063], "xyz": [4.547789233272, 2.6131904387359994, 4.942817888385001], "label": "Cl-", "properties": {}}, {"species": [{"element": "Cl", "oxidation_state": -1, "occu": 1}], "abc": [0.999726, 0.6278170000000001, 0.629655], "xyz": [4.553522331902, 4.422119378172998, 8.364900561225003], "label": "Cl-", "properties": {}}]} |
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