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1 to 10 of 2,597 Results

Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys Mar 23, 2026 Liu, Shunshun; Balachandran, Prasanna V., 2026, "Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys", https://doi.org/10.18130/V3/AD6H08, University of Virginia Dataverse, V1 Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys. This repository contains relaxation trajectories for all BCC HEA crystal structures, and 11 template SQS structures.
Supplemental_Materials.zip Mar 23, 2026 - Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys ZIP Archive - 154.9 MB - MD5: c9599f1e6aaffb1ff219e6e8bc438233 All trajectory data, 11 SQS structure templates, and eSVR prediction for all 126 composition
Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Feb 13, 2026 Liu, Shunshun; Clarke, David R.; Balachandran, Prasanna V., 2026, "Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia", https://doi.org/10.18130/V3/9DMDUS, University of Virginia Dataverse, V1 Collection of 16 transition metal-substituted YSZ (yttria-stabilized zirconia) structure files and corresponding Yambo GW-BSE output logs, organized by dopant and nominal charge state. The crystal structure file can be used to replicate the GW-BSE calculation discussed in the manuscript, and the GW-BSE output log can be used a reference of GW-BSE c...
README.md Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Markdown Text - 1.3 KB - MD5: 5ca7084b17e4674b43dbaa1350aefa21
Co3YSZ.vasp Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 2.9 KB - MD5: a87a766be0c03968f946fe530bea0fa6
r-3D_BSE-diag_optics_dipoles_bss_bse Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 273.3 KB - MD5: ee13aa5649a066fad03b8f15b4060041
Cr3YSZ.vasp Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 2.9 KB - MD5: 0e2ec8368fcced483778676598049604
r-3D_BSE_optics_dipoles_bss_bse Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 258.9 KB - MD5: 2332623caeaa357e935e7b58a4a57f52
Cr6YSZ.vasp Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 2.9 KB - MD5: dbd1856ccd056fb82e72995784efca9f
r-3D_BSE-diag_optics_dipoles_bss_bse Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Unknown - 317.5 KB - MD5: bce8ade02b2e71b9bab7bf0d4da1b64a

Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys

Mar 23, 2026

Liu, Shunshun; Balachandran, Prasanna V., 2026, "Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys", https://doi.org/10.18130/V3/AD6H08, University of Virginia Dataverse, V1

Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys. This repository contains relaxation trajectories for all BCC HEA crystal structures, and 11 template SQS structures.

Supplemental_Materials.zip

Mar 23, 2026 - Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys

ZIP Archive - 154.9 MB -

All trajectory data, 11 SQS structure templates, and eSVR prediction for all 126 composition

Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Feb 13, 2026

Liu, Shunshun; Clarke, David R.; Balachandran, Prasanna V., 2026, "Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia", https://doi.org/10.18130/V3/9DMDUS, University of Virginia Dataverse, V1

Collection of 16 transition metal-substituted YSZ (yttria-stabilized zirconia) structure files and corresponding Yambo GW-BSE output logs, organized by dopant and nominal charge state. The crystal structure file can be used to replicate the GW-BSE calculation discussed in the manuscript, and the GW-BSE output log can be used a reference of GW-BSE c...

README.md

Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Markdown Text - 1.3 KB -

Co3YSZ.vasp

Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Unknown - 2.9 KB -

r-3D_BSE-diag_optics_dipoles_bss_bse

Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Unknown - 273.3 KB -

Cr3YSZ.vasp

Feb 13, 2026 - Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Unknown - 2.9 KB -