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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_2_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -180.81212063; eV | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 36 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 22 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 23 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 15 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 42 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 29 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 7-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_temperature/1500 14 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 8-Nov-2023 | /NNP_application/Odiffusion/Cu_shell/NEB/3oxygen step1 | Lian, Zan | LAMMPS; 29 Sep 2021 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.79615584; eV |
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