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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /bulk_opt ni5p4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.27333937; eV | |||
 | 23-Aug-2018 | /bulk_opt ni8p3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -791.29778290; eV | |||
 | 23-Aug-2018 | /bulk_opt nip | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.74163866; eV | |||
 | 23-Aug-2018 | /bulk_opt nip2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -69.93012081; eV | |||
 | 23-Aug-2018 | /bulk_opt nip3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -183.92726302; eV | |||
 | 22-Aug-2018 | /bulk_opt/magnetic_determination anti | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.61798702; eV | |||
 | 22-Aug-2018 | /bulk_opt/magnetic_determination ferro | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.58245675; eV | |||
 | 30-Jan-2018 | bulk_r_BCN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -237.94685367; eV | |||
 | 30-Jan-2018 | bulk_r_PHI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1568.11309154; eV | |||
 | 30-Jan-2018 | bulk_r_PTI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -848.82045666; eV | |||
 | 2-Jul-2025 | /Bulk_structure/Cu2+ Cu2+ | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -76.10308281; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2+/phonopy phonopy | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -92.04815399; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O Cu2O | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -47.15692552; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_001 slab_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -89.84051103; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_010 slab_010 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -89.84023766; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_011 slab_011 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -90.17861196; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_100 slab_100 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -89.84008377; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_101 slab_101 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -90.08088385; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_110 slab_110 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -90.16314299; eV | |||
| 2-Jul-2025 | /Bulk_structure/Cu2O/surf/slab_111 slab_111 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -90.72643623; eV |