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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Sep-2021/bulk Mg-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3.06759883; eV
thumbnail.jpeg21-Sep-2021/bulk Nd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--30.54498654; eV
thumbnail.jpeg21-Sep-2021/bulk Nd-U-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--29.73831189; eV
thumbnail.jpeg23-Jul-2018/Bulk NiNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--5.65483952; eV
thumbnail.jpeg23-Jul-2018/Bulk PdNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--5.59096955; eV
thumbnail.jpeg3-Apr-2023/Bulk PdDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.87370980; eV
thumbnail.jpeg21-May-2021/bulk Pd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.88002932; eV
thumbnail.jpeg21-May-2021/bulk Pd90In10-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--164.41647696; eV
thumbnail.jpeg21-May-2021/bulk Pd98In2-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--249.68442691; eV
thumbnail.jpeg23-Jul-2018/Bulk PtNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--6.46372423; eV
thumbnail.jpeg3-Apr-2023/Bulk PtDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--24.38994047; eV
thumbnail.jpeg12-Aug-2021/bulk Sn-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.19579310; eV
thumbnail.jpeg18-Nov-2022/Bulk-supercells c-ZrO₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--914.25185800; eV
thumbnail.jpeg18-Nov-2022/Bulk-supercells m-ZrO₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--920.93015514; eV
thumbnail.jpeg18-Nov-2022/Bulk-supercells t-ZrO₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1032.15664288; eV
thumbnail.jpeg30-Jun-2023/Bulk/Li LiSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--8.19347945; eV
thumbnail.jpeg30-Jun-2023/Bulk/Li2O Li2OSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--61.73703503; eV
thumbnail.jpeg30-Jun-2023/Bulk/Li3N Li3NSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--16.90264660; eV
thumbnail.jpeg30-Jun-2023/Bulk/MgO MgOSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--50.01625543; eV
Login required2-Mar-2023Bulk_BiNaeem, Muhammad Saadvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--23.24815889; eV