tag:joss.theoj.org,2005:/papers/by/Marco%20GovoniJournal of Open Source Software2020-03-30T20:54:47ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/15392020-03-30T20:54:47Z2021-02-15T11:30:55ZPyZFS: A Python package for first-principles calculations of zero-field splitting tensorsacceptedv1.02020-03-02 20:58:13 UTC472020-03-30 20:54:47 UTC520202160HeMaDepartment of Chemistry, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA0000-0001-8987-8562MarcoGovoniMaterials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA0000-0001-6303-2403GiuliaGalliDepartment of Chemistry, University of Chicago, Chicago, IL 60637, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA0000-0002-8001-529010.21105/joss.02160https://doi.org/10.5281/zenodo.3728346Pythonhttps://joss.theoj.org/papers/10.21105/joss.02160.pdfmaterials science, electron spin, zero field splitting, density functional theory, point defectstag:joss.theoj.org,2005:Paper/13772020-01-16T17:42:31Z2021-02-15T11:31:20ZMatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Disseminationaccepted1.0.02019-11-25 16:17:52 UTC452020-01-16 17:42:31 UTC520201945RaulLaasnerDepartment of Mechanical Engineering and Materials Science, Duke University0000-0002-9714-1189XiaochenDuDepartment of Chemistry, Duke University, Department of Computer Science, Duke UniversityAdityaTanikantiPritzker School of Molecular Engineering, University of ChicagoConnorClaytonCarnegie Mellon UniversityMarcoGovoniPritzker School of Molecular Engineering, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory0000-0001-6303-2403GiuliaGalliPritzker School of Molecular Engineering, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Department of Chemistry, University of ChicagoMattiRopoDepartment of Physics, University of TurkuVolkerBlumDepartment of Mechanical Engineering and Materials Science, Duke University, Department of Chemistry, Duke University10.21105/joss.01945https://doi.org/10.5281/zenodo.3609195Python, JavaScripthttps://joss.theoj.org/papers/10.21105/joss.01945.pdfDjango, materials, perovskite, database