DOI: 10.6084/m9.figshare.26973409
title: Nano particle structures

description: <pre>1. 1000HEA_structure.tar.gz<br><br>Each folder contains nanoparticles, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.<br>In each directory, there are several files. The explanation is below:<br><br>- POSCAR<br>initial structure<br>- CONTCAR<br>relaxed structure<br>- bfgs.traj<br>trajectory file<br>- bfgs.txt<br>trajectory log file<br>- each_atom_energy.csv<br>atomic_number =&gt; atomic number<br>x,y,z =&gt; positions<br>energy =&gt; atom energy<br><br>- lse_each_atom_energy.csv<br>atomic_number =&gt; atomic number<br>x,y,z =&gt; positions<br>energy =&gt; atom energy <br>ref_energy =&gt; reference energy (atom energy in bulk)<br>lse =&gt; lse (energy - ref_energy)<br><br>Directory name is like IrPdPtRhRu201_{$serial_No}_energy. $serial_No is from 22 to 1021.<br><br><br>2. 20HEA_structure.tar.gz<br>Each folder contains nanoparticles, CO, nanoparticles + CO, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.<br>Files in the directory are the same as the 1000HEA_structure.tar.gz<br><br>Directory name is like IrPdPtRhRu201_{$serial_No}_energy. $serial_No is from 2 to 21.<br><br>For the non-linear regressions of adsorption energies and the corresponding LSEs in the paper, $serial_No 2, 3, 4, 5, 6, and 7 are used for the training dataset, while the remaining entries are used for the test dataset.<br><br>3. mono_nanoparticle_structure.tar.gz<br>Each folder contains nanoparticles, CO and nanoparticles + CO, which are relaxed via BFGS optimizer using pretrained M3GNet calculator.<br>The variety of metal is Ir, Pd, Pt, Rh, Ru. <br>The size of nanoparticle is 38, 79, 116, 201.<br>Files in the directory are the same as the 1000HEA_structure.tar.gz<br><br>4. DFT_results.tar.gz<br>The results include DFT calculations performed using VASP at the PBE level with a 400 eV cutoff energy.The data is prepared in two directories: <code>HEA</code> and <code>Mono</code> .In the <code>Mono</code> directory, the results of DFT calculations are stored with the same structure as in <code>mono_nanoparticle_structure.tar.gz</code>.Within the HEA directory, there are three subdirectories: <code>CO</code>, <code>IrPdPtRhRu201</code>, and <code>CO_on_IrPdPtRhRu201</code>. The <code>CO</code> directory contains DFT calculations of the isolated CO molecule. The <code>IrPdPtRhRu201</code> directory includes subdirectories labeled with <code>$serial_No</code>, similar to <code>20HEA_structure.tar.gz</code>, each containing the results of DFT calculations for HEA nanoparticles. The <code>CO_on_IrPdPtRhRu201</code> directory contains the results of DFT calculations for CO molecule adsorption on a total of 19 sites on one of the (111) plane of the HEA nanoparticle of <code>$serial_No = 2</code><br><br>5. gcn.zip<br>Generalized Coordination Number (GCN) descriptors for monometallic NPs and HEA NPs are in this folder, corresponding to the LSE.<br>This folder contains csv files. The main values in csv files are below.<br><br>lse =&gt; lse (energy - ref_energy)<br>gcn =&gt; gcn<br>ads_e =&gt; adsorption energy<br><br>6. HEA146.zip<br>Information of a regular octahedron HEA NP of 146 atoms are in this folder. The contents are the same as 1000HEA_structure.tar.gz.<br><br>7. HEA147.zip<br>Information of an icosahedron HEA NP of 147 atoms structures are in this folder.  The content are the same as 1000HEA_structure.tar.gz.<br></pre>