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4 results for “electride”
Wave function for the lithium electride ROGDAS
<p>The wave function for the lithium electride ROGDAS at the b3lyp/6-31+G(d) level, analysed as a molecular electrostatic potential, a spin density, a molecular orbital and as a reduced density gradient (NCI) distribution.</p>
Wavefunction for the lithium electride ROGDAS in a continuum solvent water
<p>Wavefunction for the lithium electride ROGDAS in a continuum solvent water at the wB97XD/6-31+G9d)/SCRF=water level</p>
Data from: β-Phase Yb5Sb3Hx: Magnetic and thermoelectric properties traversing from an electride to a semiconductor
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Supporting Information: High-Throughput Discovery of Electrides
<p><strong>High-Throughput Discovery of Electrides</strong></p> <p>This repository hosts part of the results of chapter 5 of the PhD thesis ("Theory and Discovery of Electride Materials) of Chengcheng Xiao at Imperial College London. Specifically, it contains the high-throughput screening results of electride materials performed using computational approaches.</p> <p>The results are stored in the form of a pickled pandas DataFrame (https://pandas.pydata.org/docs/reference/api/pandas.DataFrame.to_pickle.html) with pickle protocol 3 (https://docs.<br> python.org/3/library/pickle.html). The results (Electride_Screening.pkl) can be read using the following Python code:</p> <pre><code class="language-python">import pandas as pd mpdf=pd.read_pickle('Electride_Screening.pkl')</code></pre> <p> </p> <p>The keys used and their meanings are listed here:</p> <p>- material_id: Identification string from the Materials Project.<br> - incar: VASP-INCAR file.<br> - poscar: VASP-POSCAR file.<br> - potcar: VASP-POTCAR (header only) file.<br> - kpoints: VASP-KPOINTS file for HTP screening.<br> - WITH_ELF_MAX: Has local ELF maxima with > 3 neighbors?<br> - MAX_ELF: The value of the identified ELF maxima.<br> - ELF_LAPLACE: Laplacian of the ELF at the identified site.<br> - DIST2ATOM: Distance from identified site to surrounding atoms.<br> - MAX_OCC: The occupation associated with the identified site.<br> - ATOM_TYPE: The type of atoms surrounding the identified site.<br> - NUM_ATOM: The number of atoms surrounding the identified site.<br> - MAG_SYS: Is the system magnetic?<br> - INTERSTITIAL_STRUCT: Structure file with interstitial site labeled as Z.<br> - SPIN_CHANNEL: If is a magnetic system, which spin channel is used?<br> - WITH_CHG_MAX: Has local charge maxima?<br> - MAXOCC_NORMALIZED: Occupation normalized to be between 0 and 2.<br> - Ze: figure of merit [(MAXOCC_NORMALIZED/2+MAX_ELF)/2].</p>
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