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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegNi100Pt305_-2264_298Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2264.29788819; eV
thumbnail.jpegFigure2_Zr_cn_12_ab_bond_4_index_103_relax_-2269_357Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.35666325; eV
thumbnail.jpegFigure2_Zr_cn_12_ab_bond_5_index_100_relax_-2269_912Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.91180068; eV
thumbnail.jpegFigure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269_929Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.92913573; eV
thumbnail.jpegFigure2_Zr_cn_12_ab_bond_7_index_191_relax_-2269_229Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.22878423; eV
thumbnail.jpegFigure2_Zr_cn_12_ab_bond_8_index_369_relax_-2269_086Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.08623081; eV
thumbnail.jpegFigure2_Zr_cn_6_ab_bond_0_index_374_relax_-2268_922Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2268.92210780; eV
thumbnail.jpegFigure2_Zr_cn_6_ab_bond_1_index_126_relax_-2269_317Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.31658314; eV
thumbnail.jpegFigure2_Zr_cn_7_ab_bond_1_index_125_relax_-2269_578Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.57808495; eV
thumbnail.jpegFigure2_Zr_cn_7_ab_bond_2_index_130_relax_-2269_335Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.33538836; eV
thumbnail.jpegFigure2_Zr_cn_8_ab_bond_2_index_319_relax_-2269_015Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.01524612; eV
thumbnail.jpegFigure2_Zr_cn_8_ab_bond_3_index_248_relax_-2269_335Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.33456638; eV
thumbnail.jpegFigure2_Zr_cn_8_ab_bond_4_index_132_relax_-2269_331Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.33097090; eV
thumbnail.jpegFigure2_Zr_cn_9_ab_bond_1_index_129_relax_-2269_012Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.01235466; eV
thumbnail.jpegFigure2_Zr_cn_9_ab_bond_2_index_124_relax_-2269_023Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2269.02322345; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond7_zr-bond1_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2274.30207450; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond8_zr-bond0_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2274.95931090; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond6_zr-bond1_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2274.83210718; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond7_zr-bond0_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2274.90418700; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond5_zr-bond1_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyDFT--2275.06295353; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_zr-bond0_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2275.75566353; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond7_ni-bond5_zr-bond0_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2275.88647722; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn12_pt-bond8_ni-bond4_zr-bond0_relax_-227Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2275.16407947; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn6_pt-bond5_ni-bond1_zr-bond0_relax_-2274Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2274.89162147; eV
thumbnail.jpegFigure3_Pt303Ni100Zr2_cn6_pt-bond6_ni-bond0_zr-bond0_relax_-2275Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyDFT--2275.01321509; eV
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