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1 to 10 of 123 Results

Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study Jun 17, 2025 Ikeda, Yuji; Körmann, Fritz, 2025, "Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study", https://doi.org/10.18419/DARUS-5117, DaRUS, V1 Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs) that can reproduce the results. The following systems are included: N2 molecule CrMnFeCoNi without interstitial N CrMnFeCoNi with N at the octahedral and the tetrahedral interst...
N2.tar.gz Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study Gzip Archive - 28.4 KB - MD5: 9964051b2c3b8db48d0058c306967295 VASP input and output files for an N2 molecule
opt.tar.gz Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study Gzip Archive - 659.5 MB - MD5: 39724c85545f1a39975ec87c6f643b2e VASP input and output files for CrMnFeCoNi without interstitial N
oct.tar.gz Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study Gzip Archive - 6.0 GB - MD5: 1b7dc4fcfda92add35a684555f2748c5 VASP input and output files for CrMnFeCoNi with N at the octahedral sites
tet.tar.gz Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study Gzip Archive - 4.7 GB - MD5: baa4ad21f5f35117b93d4d73b111c400 VASP input and output files for CrMnFeCoNi with N at the tetrahedral sites
Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten Jan 22, 2025 - Materials Design Zhang, Xi, 2024, "Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten", https://doi.org/10.18419/DARUS-4564, DaRUS, V2 The dataset contains key files to reproduce the results presented in the article " Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten": DFT input files: INCAR, KPOINTS. All POSCAR files for DFT and thermodynamic integration Moment tensor potential (MTP) file Training dataset for MTP All Hessian Matri...
DFT_input.zip Jan 22, 2025 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten ZIP Archive - 2.4 KB - MD5: d35f986a660e6a0e85b9a0835f764de8 DFT input files for various calculations: INCARs and KPOINTS
Hesse_Matrices.zip Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten ZIP Archive - 13.1 MB - MD5: 4f1b005bb20cbed2bc070f9717ef574b All Hessian Matrix files for thermodynamic integration
Imag_Modes.zip Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten ZIP Archive - 32.5 KB - MD5: a56b391cbf1092bd61d6f24efafcd018 All imaginary mode files for transition state
Lattice_expansion.dat Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten Fixed Field Text Data - 102 B - MD5: 8e7ff7329a52855e2dc501f30332585f Utilized lattice expansion

Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study

Jun 17, 2025

Ikeda, Yuji; Körmann, Fritz, 2025, "Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study", https://doi.org/10.18419/DARUS-5117, DaRUS, V1

Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs) that can reproduce the results. The following systems are included: N2 molecule CrMnFeCoNi without interstitial N CrMnFeCoNi with N at the octahedral and the tetrahedral interst...

N2.tar.gz

Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study

Gzip Archive - 28.4 KB -

VASP input and output files for an N2 molecule

opt.tar.gz

Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study

Gzip Archive - 659.5 MB -

VASP input and output files for CrMnFeCoNi without interstitial N

oct.tar.gz

Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study

Gzip Archive - 6.0 GB -

VASP input and output files for CrMnFeCoNi with N at the octahedral sites

tet.tar.gz

Jun 17, 2025 - Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study

Gzip Archive - 4.7 GB -

VASP input and output files for CrMnFeCoNi with N at the tetrahedral sites

Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

Jan 22, 2025 - Materials Design

Zhang, Xi, 2024, "Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten", https://doi.org/10.18419/DARUS-4564, DaRUS, V2

The dataset contains key files to reproduce the results presented in the article " Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten": DFT input files: INCAR, KPOINTS. All POSCAR files for DFT and thermodynamic integration Moment tensor potential (MTP) file Training dataset for MTP All Hessian Matri...

DFT_input.zip

Jan 22, 2025 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

ZIP Archive - 2.4 KB -

DFT input files for various calculations: INCARs and KPOINTS

Hesse_Matrices.zip

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

ZIP Archive - 13.1 MB -

All Hessian Matrix files for thermodynamic integration

Imag_Modes.zip

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

ZIP Archive - 32.5 KB -

All imaginary mode files for transition state