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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_30_31_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.25589436; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_30_32_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.48232024; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_32_33_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.52834325; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_30_31_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.45240208; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_34_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.49178857; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_30_31_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.30563132; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_30_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.22779475; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_30_31_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.48069234; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_30_31_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.40396637; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_29_30_31_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.48297490; eV |
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- 1387 Ceria
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- 1387 Reducible oxide
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- 1387 DFT