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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Feb-2024/CsSnX3/CsSnI3/Cubic PBEsolEcheverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--16.14216383; eV
thumbnail.jpeg20-Feb-2024/MASnX3/MASnI3/Cubic PBEsolEcheverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--53.02345942; eV
thumbnail.jpeg20-Feb-2024/CsSnX3/CsSnI3/Orthorhombic PBEsol-SOC-HSE06Echeverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complexSingle pointDFT--72.40566558; eV
thumbnail.jpeg20-Feb-2024/FASnX3/FASnI3/Tetragonal_P4_mbm PBEsol-SOCEcheverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--117.44366512; eV
thumbnail.jpeg20-Feb-2024/CsSnX3/CsSnI3/Tetragonal PBEsol-HSE06Echeverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complexSingle pointDFT--34.91427129; eV
thumbnail.jpeg20-Feb-2024/MASnX3/MASnCl3/Rhombohedral PBEsol-SOCEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexSingle pointDFT--55.91237141; eV
thumbnail.jpeg20-Feb-2024/CsSnX3/CsSnI3/Tetragonal PBE-HSE06Echeverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complexSingle pointDFT--33.42663185; eV
thumbnail.jpeg20-Feb-2024/MASnX3/MASnCl3/Rhombohedral PBEsolEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complexGeometry optimizationDFT--55.87149725; eV
thumbnail.jpeg20-Feb-2024/FASnX3/FASnI3/Tetragonal_P4_mbm PBEsolEcheverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--116.57319282; eV
thumbnail.jpeg20-Feb-2024/FASnX3/FASnI3/Cubic PBEsol-SOC-HSE06Echeverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--68.47777202; eV
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