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21 to 30 of 104 Results

FigureS6.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 82.5 KB - MD5: 8d1500421dce5e670d364ad7f44da03a Local magnetic moments obtained using density functional theory (DFT)
FigureS7.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 57.8 KB - MD5: 60aedbc1ec41a22bbb73100caecb6325 Energies of the Cantor alloy with hydrogen dissociated to the octahedral and the tetrahedral sites as functions of volume obtained using density functional theory (DFT)
G-SSNEB.zip Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study ZIP Archive - 237.3 KB - MD5: 8a1fc1a2aa10ba5c6c55738bc1d2eea6 Solid state NEB configuration from DFT for C15 and C14 Laves phase.
Trained_MTPs.zip Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study ZIP Archive - 21.6 KB - MD5: c5be0beefaf6c78268dc7858c7427caa Trained MTPs for diffusion simulation of hydrogen with C15 and C14 Laves phase.
Training_db.zip Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study ZIP Archive - 83.0 MB - MD5: d4abccdbfeb275a88977c1fd8f340f5c DFT Training database for hydrogenated C15 and C14 Laves phase.
export.tar Feb 4, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions TAR Archive - 4.6 MB - MD5: 45a71fd095facb9822dfa4ea380b6b2c Optimized atomic positions of the following systems in density functional theory (DFT) in the VASP POSCAR/CONTCAR format
direct_upsampling_data_rungs_1-3.zip Dec 17, 2025 - Data for: Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs ZIP Archive - 134.1 MB - MD5: 7e59af71b1ede5331ff71bd0fd950b62 Effective harmonic potentials, moment tensor potentials (including training sets) and thermodynamic data from the "standard" direct-upsampling method for beta-quartz, beta-cristobalite, an the two investigated tridymites, for LDA, PBE, r2SCAN, PBE-D3(BJ), vdW-DF-cx, r2SCAN-D3(BJ), r2SCAN-D4 and r2SCAN-rVV10.
input_for_functional_evaluation.zip Dec 17, 2025 - Data for: Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs ZIP Archive - 50.1 MB - MD5: e206339a7b8792f85f60d8d3366434a2 Input for the functional evaluation procedure described in detail in the supplemental material to the paper associated with this dataset.
DFT_Solution_energies.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 24.6 KB - MD5: 503bacb1e26583bd98f6c3bfe6b5d973 Solution energies for plotting distributions in Fig. 5. For each of Co, Mn, and Zn, the substitutional (sub) and interstitial (int) solution energies in two types of HEAs, i.e., TiZrHfNbTa (TaHEA) or TiZrHfNbV (VHEA), are listed in separate .dat files (see the name of the file).
Diffusion in Ta HEA TiZrHfNbTa.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 1.4 MB - MD5: b1bd8948f385b40fc89e28959f65ae41 Experimental data for Co, Mn, and Zn diffusion in TiZrHfNbTa (Ta hea). See the file name for the temperature and annealing time, e.g., 1000C 2h= 1000 degrees centigrade, 2 hours.

FigureS6.zip

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

ZIP Archive - 82.5 KB -

Local magnetic moments obtained using density functional theory (DFT)

FigureS7.zip

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

ZIP Archive - 57.8 KB -

Energies of the Cantor alloy with hydrogen dissociated to the octahedral and the tetrahedral sites as functions of volume obtained using density functional theory (DFT)

G-SSNEB.zip

Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study

ZIP Archive - 237.3 KB -

Solid state NEB configuration from DFT for C15 and C14 Laves phase.

Trained_MTPs.zip

Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study

ZIP Archive - 21.6 KB -

Trained MTPs for diffusion simulation of hydrogen with C15 and C14 Laves phase.

Training_db.zip

Feb 20, 2026 - Data for: Hydrogen diffusion in TiCr2Hx Laves phases: A combined ab initio and machine-learning-potential study

ZIP Archive - 83.0 MB -

DFT Training database for hydrogenated C15 and C14 Laves phase.

export.tar

Feb 4, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

TAR Archive - 4.6 MB -

Optimized atomic positions of the following systems in density functional theory (DFT) in the VASP POSCAR/CONTCAR format

direct_upsampling_data_rungs_1-3.zip

Dec 17, 2025 - Data for: Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs

ZIP Archive - 134.1 MB -

Effective harmonic potentials, moment tensor potentials (including training sets) and thermodynamic data from the "standard" direct-upsampling method for beta-quartz, beta-cristobalite, an the two investigated tridymites, for LDA, PBE, r2SCAN, PBE-D3(BJ), vdW-DF-cx, r2SCAN-D3(BJ), r2SCAN-D4 and r2SCAN-rVV10.

input_for_functional_evaluation.zip

Dec 17, 2025 - Data for: Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs

ZIP Archive - 50.1 MB -

Input for the functional evaluation procedure described in detail in the supplemental material to the paper associated with this dataset.

DFT_Solution_energies.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 24.6 KB -

Solution energies for plotting distributions in Fig. 5. For each of Co, Mn, and Zn, the substitutional (sub) and interstitial (int) solution energies in two types of HEAs, i.e., TiZrHfNbTa (TaHEA) or TiZrHfNbV (VHEA), are listed in separate .dat files (see the name of the file).

Diffusion in Ta HEA TiZrHfNbTa.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 1.4 MB -

Experimental data for Co, Mn, and Zn diffusion in TiZrHfNbTa (Ta hea). See the file name for the temperature and annealing time, e.g., 1000C 2h= 1000 degrees centigrade, 2 hours.

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