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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_15_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.94407799; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_13_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -137.89217362; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_13_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -137.89211882; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_10_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.34641130; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_11_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -150.15737366; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_10_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.98467367; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_1_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -215.32398261; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_110 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -134.45842387; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -285.04512599; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -212.31129761; eV |
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