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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/Cu/bulk_MD 700K_fcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -120.20963874; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_fcc_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -15.26359354; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_fcc_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -968.62324832; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_fcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -120.75244592; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_fcc_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -408.45151446; 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/bulk_MD 700K_hcp1_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -122.08251387; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_hcp1_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -403.46110577; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp2_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -480.46941081; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp2_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -201.58402229; eV |
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