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<!DOCTYPE html>
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · SimpleCrystals.jl</title><link href="https://fonts.googleapis.com/css?family=Lato|Roboto+Mono" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.11.1/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL="."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="assets/documenter.js"></script><script src="siteinfo.js"></script><script src="../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-dark.css" data-theme-name="documenter-dark"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit">SimpleCrystals.jl</span></div><form class="docs-search" action="search/"><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li class="is-active"><a class="tocitem" href>Home</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/ejmeitz/SimpleCrystals.jl/blob/master/docs/src/index.md" title="Edit on GitHub"><span class="docs-icon fab"></span><span class="docs-label is-hidden-touch">Edit on GitHub</span></a><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article class="content" id="documenter-page"><h1 id="SimpleCrystals.jl"><a class="docs-heading-anchor" href="#SimpleCrystals.jl">SimpleCrystals.jl</a><a id="SimpleCrystals.jl-1"></a><a class="docs-heading-anchor-permalink" href="#SimpleCrystals.jl" title="Permalink"></a></h1><p><a href="https://ci.appveyor.com/project/ejmeitz/simplecrystals-jl"><img src="https://ci.appveyor.com/api/projects/status/kd016pcm9epk1xk9?svg=true" alt="Build Status"/></a> <a href="https://opensource.org/licenses/MIT"><img src="https://img.shields.io/badge/License-MIT-green.svg" alt="License: MIT"/></a> <a href="https://github.com/ejmeitz/SimpleCrystals.jl/releases/latest"><img src="https://img.shields.io/github/release/ejmeitz/SimpleCrystals.jl.svg" alt="Latest release"/></a> <a href="https://ejmeitz.github.io/SimpleCrystals.jl/stable/"><img src="https://img.shields.io/badge/docs-stable-blue.svg" alt="Documentation stable"/></a></p><p>SimpleCrystals.jl is an interface for creating crystal geometries for molecular simulation within Julia. SimpleCrystals implements all 3D and 2D Bravais lattices (e.g. FCC &amp; BCC) and allows users to define a custom basis to create polyatomic Bravais lattices or to create non-Bravais crystal structures. The <a href="https://github.com/JuliaMolSim/AtomsBase.jl">AtomsBase</a> interface is implemented to make use with other Julian molecular simulation software simple. There is no support for reading in crystal structures from other software (e.g. CIF files). Check out <a href="https://github.com/SimonEnsemble/Xtals.jl">Xtals.jl</a> or <a href="https://github.com/mfherbst/AtomsIO.jl">AtomsIO.jl</a> for that. SimpleCrystals is intended to provide a quick, lightweight method for generating atomic coordinates without leaving Julia.</p><h4 id="Monoatomic-Bravais-Lattices:"><a class="docs-heading-anchor" href="#Monoatomic-Bravais-Lattices:">Monoatomic Bravais Lattices:</a><a id="Monoatomic-Bravais-Lattices:-1"></a><a class="docs-heading-anchor-permalink" href="#Monoatomic-Bravais-Lattices:" title="Permalink"></a></h4><p>Whenever possible crystals are implemented using a conventional unit cell so that patterning a simulation cell is simple. A trinclinic boundary will work for the remaining lattices.</p><p>SimpleCrystals.jl re-exports <a href="https://painterqubits.github.io/Unitful.jl/stable/">Unitful.jl</a> and <a href="https://github.com/JuliaArrays/StaticArrays.jl">StatcArrays.jl</a> and can handle any atomic symbols from <a href="https://github.com/JuliaPhysics/PeriodicTable.jl">PeriodicTable.jl</a>. For example, the code below creates an FCC crystal of carbon with a conventional cell that is 5.4 Angstroms. The cell is patterened 4 times in the x, y, and z directions. The coordinates can be obtained in code with the <code>atoms</code> member variable or saved to a XYZ file with <code>to_xyz()</code>.</p><pre><code class="language-julia">a = 5.4u&quot;Å&quot;
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · SimpleCrystals.jl</title><link href="https://fonts.googleapis.com/css?family=Lato|Roboto+Mono" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.11.1/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL="."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="assets/documenter.js"></script><script src="siteinfo.js"></script><script src="../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-dark.css" data-theme-name="documenter-dark"/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit">SimpleCrystals.jl</span></div><form class="docs-search" action="search/"><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li class="is-active"><a class="tocitem" href>Home</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/ejmeitz/SimpleCrystals.jl/blob/master/README.md" title="Edit on GitHub"><span class="docs-icon fab"></span><span class="docs-label is-hidden-touch">Edit on GitHub</span></a><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article class="content" id="documenter-page"><h1 id="SimpleCrystals.jl"><a class="docs-heading-anchor" href="#SimpleCrystals.jl">SimpleCrystals.jl</a><a id="SimpleCrystals.jl-1"></a><a class="docs-heading-anchor-permalink" href="#SimpleCrystals.jl" title="Permalink"></a></h1><p><a href="https://ci.appveyor.com/project/ejmeitz/simplecrystals-jl"><img src="https://ci.appveyor.com/api/projects/status/kd016pcm9epk1xk9?svg=true" alt="Build Status"/></a> <a href="https://opensource.org/licenses/MIT"><img src="https://img.shields.io/badge/License-MIT-green.svg" alt="License: MIT"/></a> <a href="https://github.com/ejmeitz/SimpleCrystals.jl/releases/latest"><img src="https://img.shields.io/github/release/ejmeitz/SimpleCrystals.jl.svg" alt="Latest release"/></a> <a href="https://ejmeitz.github.io/SimpleCrystals.jl/stable/"><img src="https://img.shields.io/badge/docs-stable-blue.svg" alt="Documentation stable"/></a></p><p>SimpleCrystals.jl is an interface for creating crystal geometries for molecular simulation within Julia. SimpleCrystals implements all 3D and 2D Bravais lattices (e.g. FCC &amp; BCC) and allows users to define a custom basis to create polyatomic Bravais lattices or to create non-Bravais crystal structures. The <a href="https://github.com/JuliaMolSim/AtomsBase.jl">AtomsBase</a> interface is implemented to make use with other Julian molecular simulation software simple. There is no support for reading in crystal structures from other software (e.g. CIF files). Check out <a href="https://github.com/SimonEnsemble/Xtals.jl">Xtals.jl</a> or <a href="https://github.com/mfherbst/AtomsIO.jl">AtomsIO.jl</a> for that. SimpleCrystals is intended to provide a quick, lightweight method for generating atomic coordinates without leaving Julia.</p><h4 id="Monoatomic-Bravais-Lattices:"><a class="docs-heading-anchor" href="#Monoatomic-Bravais-Lattices:">Monoatomic Bravais Lattices:</a><a id="Monoatomic-Bravais-Lattices:-1"></a><a class="docs-heading-anchor-permalink" href="#Monoatomic-Bravais-Lattices:" title="Permalink"></a></h4><p>Whenever possible crystals are implemented using a conventional unit cell so that patterning a simulation cell is simple. A trinclinic boundary will work for the remaining lattices.</p><p>SimpleCrystals.jl re-exports <a href="https://painterqubits.github.io/Unitful.jl/stable/">Unitful.jl</a> and <a href="https://github.com/JuliaArrays/StaticArrays.jl">StatcArrays.jl</a> and can handle any atomic symbols from <a href="https://github.com/JuliaPhysics/PeriodicTable.jl">PeriodicTable.jl</a>. For example, the code below creates an FCC crystal of carbon with a conventional cell that is 5.4 Angstroms. The cell is patterened 4 times in the x, y, and z directions. The coordinates can be obtained in code with the <code>atoms</code> member variable or saved to a XYZ file with <code>to_xyz()</code>.</p><pre><code class="language-julia">a = 5.4u&quot;Å&quot;
fcc_crystal = FCC(a, :C, SVector(4,4,4))
atoms = fcc_crystal.atoms
to_xyz(fcc_crystal, raw&quot;./positions_fcc.xyz&quot;)
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for atom in fcc_crystal
#do something
end</code></pre></article><nav class="docs-footer"><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Sunday 1 September 2024 18:51">Sunday 1 September 2024</span>. Using Julia version 1.9.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
end</code></pre></article><nav class="docs-footer"><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Sunday 1 September 2024 20:24">Sunday 1 September 2024</span>. Using Julia version 1.9.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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