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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 27-Dec-2023 | Figure2_Zr_cn_9_ab_bond_2_index_124_relax_-2269_023 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.02322345; eV | |||
![]() | 27-Dec-2023 | Figure2_Zr_cn_9_ab_bond_1_index_129_relax_-2269_012 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.01235466; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id88_046_relax_-763_306 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -763.30645786; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id171_009_relax_-743_183 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -743.18275956; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id152_040_relax_-749_947 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.94733186; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id153_012_relax_-747_379 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.37864788; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id96_053_relax_-768_041 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -768.04114810; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id95_055_relax_-758_341 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -758.34092308; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id181_059_relax_-760_604 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.60412090; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id18_061_relax_-754_627 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.62686565; eV |
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- 128 alloys
- 128 monte carlo