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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Aug-2018 | /slabs/segregation/ni5p4 layer9_Ni_93_P_196 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1282.33068413; eV | ||||
23-Aug-2018 | /slabs/segregation/ni5p4 layer10_Ni_93_P_177 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1282.35634024; eV | ||||
23-Aug-2018 | /slabs/segregation/ni5p4 layer8_Ni_93_P_195 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1283.49790512; eV | ||||
23-Aug-2018 | /slabs/segregation/ni5p4 layer9_Ni_19_P_196 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1282.53861438; eV |
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