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bobleesj committed Jul 5, 2024
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<label class="md-nav__link md-nav__link--active" for="__toc">


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Installation
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</a>



<nav class="md-nav md-nav--secondary" aria-label="Table of contents">






<label class="md-nav__title" for="__toc">
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Table of contents
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<ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>

<li class="md-nav__item">
<a href="#google-codelab" class="md-nav__link">
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Google Codelab
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<li class="md-nav__item">
<a href="#feedback-help" class="md-nav__link">
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Feedback &amp; help
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Expand Down Expand Up @@ -970,6 +1018,21 @@ <h1 id="installation">Installation<a class="anchor-link" href="#installation">¶
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<h3 id="google-codelab">Google Codelab<a class="anchor-link" href="#google-codelab">¶</a></h3><p>You can also run the examples using Google Codelab by clicking the link below:</p>
<a href="https://colab.research.google.com/drive/1mZLFWyYblc2gxRqjP7CejZcUNGbQBzwo#scrollTo=DlB6ZTVaOMpq" target="_blank">
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<h3 id="feedback-help">Feedback &amp; help<a class="anchor-link" href="#feedback-help">¶</a></h3><p>If you find <code>cifkit</code> beneficial for your research, or if you are considering its usage, please do not hesitate to contact me. You can reach out via the email provided on my GitHub profile.</p>
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38 changes: 19 additions & 19 deletions notebooks/02_cif_ensemble/index.html
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Expand Up @@ -1036,7 +1036,7 @@ <h2 id="initialize-with-folder-path-and-preprocess-automatically">Initialize wit
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<pre>File count: 3
Directory path: Example.ErCoIn_folder_path
File paths: ['/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif']
Cif objects: [&lt;cifkit.models.cif.Cif object at 0x16c818980&gt;, &lt;cifkit.models.cif.Cif object at 0x16c86a2d0&gt;, &lt;cifkit.models.cif.Cif object at 0x16c8cb0b0&gt;]
Cif objects: [&lt;cifkit.models.cif.Cif object at 0x1554895e0&gt;, &lt;cifkit.models.cif.Cif object at 0x155320980&gt;, &lt;cifkit.models.cif.Cif object at 0x1569ef7a0&gt;]
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Formula: Er10Co9In20
Tag:
Mixing type: full_occupancy
Unique bond pairs: {('Er', 'Er'), ('Co', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'In'), ('Co', 'Co')}
Unique bond pairs: {('Co', 'In'), ('Er', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'Er'), ('Co', 'Co')}

Er5In3.cif
Formula: Er5In3
Tag:
Mixing type: full_occupancy
Unique bond pairs: {('Er', 'Er'), ('In', 'In'), ('Er', 'In')}
Unique bond pairs: {('Er', 'In'), ('In', 'In'), ('Er', 'Er')}

ErCoIn5.cif
Formula: ErCoIn5
Tag: rt
Mixing type: full_occupancy
Unique bond pairs: {('Er', 'Er'), ('Co', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'In'), ('Co', 'Co')}
Unique bond pairs: {('Co', 'In'), ('Er', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'Er'), ('Co', 'Co')}
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<pre>Unique formulas: {'ErCoIn5', 'Er5In3', 'Er10Co9In20'}
<pre>Unique formulas: {'Er5In3', 'ErCoIn5', 'Er10Co9In20'}
Unique elements: {'In', 'Er', 'Co'}
Unique structures: {'Ho10Ni9In20', 'HoCoGa5', 'Mn5Si3'}
Unique atomic mixing types: {'full_occupancy'}
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Space group number stats: {129: 1, 193: 1, 123: 1}
Space group name stats: {'P4/nmm(originchoice2)': 1, 'P63/mcm': 1, 'P4/mmm': 1}
Composition type stats: {3: 2, 2: 1}
Unique elements stats: {'Er': 3, 'In': 3, 'Co': 2}
Unique elements stats: {'Co': 2, 'In': 3, 'Er': 3}
Site mixing type stats: {'full_occupancy': 3}
Supercell size stats: {2654: 1, 558: 1, 255: 1}
Min distance stats: {2.626: 1, 3.102: 1, 2.691: 1}
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<pre>{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif',
'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif'}</pre>
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File paths containing Er or Co or In:
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}

File paths containing Er and In:
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}
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<pre>File paths with min distance between 1.0 Å and 3.0 Å:
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif'}
File paths with supercell atom count above 500 and below 3000:
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}
{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}
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