Dataset Open Access
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Fiedler, Lenz</dc:creator> <dc:creator>Cangi, Attila</dc:creator> <dc:date>2023-04-20</dc:date> <dc:description># Authors: - Fiedler, Lenz (HZDR / CASUS) - Cangi, Attila (HZDR / CASUS) # Affiliations: HZDR - Helmholtz-Zentrum Dresden-Rossendorf CASUS - Center for Advanced Systems Understanding # Dataset description - System: Be256 - Temperature(s): 3750K, 7500K, 10000K - Mass density(ies): 1.915 gcc - Crystal Structure: bcc (material mp-20 in the materials project) - Number of atomic snapshots: 50 - 30 (3750K) - 10 (7500K) - 10 (10000) - Contents: - ideal crystal structure: no - MD trajectory: no - Atomic positions: no - DFT inputs: no - DFT outputs (energies): yes - SNAP vectors: no - LDOS vectors: yes (partially, see below) - dimensions: 160x80x80x250 - note: LDOS parameters are the same for all sizes of the unit cell - trained networks: no # Data generation Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/) DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO. For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/). The LDOS was preprocessed using MALA. # Dataset structure Each temperature folder contains the following folders: - ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!) - dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, and only data used in publications has been uploaded at this point</dc:description> <dc:identifier>https://rodare.hzdr.de/record/2268</dc:identifier> <dc:identifier>10.14278/rodare.2268</dc:identifier> <dc:identifier>oai:rodare.hzdr.de:2268</dc:identifier> <dc:relation>url:https://www.hzdr.de/publications/Publ-36846</dc:relation> <dc:relation>doi:10.14278/rodare.2267</dc:relation> <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:title>LDOS/SNAP data for MALA: Beryllium at high temperatures</dc:title> <dc:type>info:eu-repo/semantics/other</dc:type> <dc:type>dataset</dc:type> </oai_dc:dc>
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