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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | Pt304Ni100Zr-2270_2054m150_49 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2270.20535723; eV | ||||
27-Dec-2023 | Figure1_Pt305Ni100_-2264_298 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2264.29788819; eV | ||||
27-Dec-2023 | FigureA1_nano_id187_008_relax_-762_249 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -762.24863012; eV | ||||
27-Dec-2023 | FigureA1_nano_id180_019_relax_-771_395 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -771.39535142; eV | ||||
27-Dec-2023 | FigureA1_nano_id184_042_relax_-758_242 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -758.24227531; eV | ||||
27-Dec-2023 | FigureA1_nano_id179_005_relax_-773_223 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -773.22325701; 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_id185_014_relax_-758_056 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -758.05638210; eV | ||||
27-Dec-2023 | FigureA1_nano_id87_022_relax_-769_873 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -769.87265891; eV | ||||
27-Dec-2023 | FigureA1_nano_id93_018_relax_-755_776 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -755.77585137; eV |
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- 128 alloys
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- 128 Pt
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- 128 DFT