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21 to 30 of 100 Results

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.
Diffusion in V HEA TiZrHfNbV.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 1.3 MB - MD5: 10cc30e67d11280c837cc087c7fad527 Experimental data for Co, Mn, and Zn diffusion in TiZrHfNbV (V hea). See the file name for the temperature and annealing time, e.g., 1000C 2h= 1000 degrees centigrade, 2 hours.
Example-Co in V TiZrHfNb 800C 22h.txt Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys Plain Text - 1.8 KB - MD5: 08c3bb5d899816342ddfac61c33e5a31 An example file for explaining the experimental data info. in each file
GRACE_calculations.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 476.0 KB - MD5: 578d91dfe501f6192e8cda66022f5500 For short-range order analysis: two files containing analysis for substitutional and interstitial cases. For each file, the first line explains the information in each column, e.g., supercell size, alloy type, element, etc.
Mean_Squared_Displacement_calculations.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 4.0 KB - MD5: 5c71b31565eab48b09b868f7bfeea980 DFT mean-squared displacements (MSDs) calculations.

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.

Diffusion in V HEA TiZrHfNbV.zip

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

ZIP Archive - 1.3 MB -

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

Example-Co in V TiZrHfNb 800C 22h.txt

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

Plain Text - 1.8 KB -

An example file for explaining the experimental data info. in each file

GRACE_calculations.zip

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

ZIP Archive - 476.0 KB -

For short-range order analysis: two files containing analysis for substitutional and interstitial cases. For each file, the first line explains the information in each column, e.g., supercell size, alloy type, element, etc.

Mean_Squared_Displacement_calculations.zip

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

ZIP Archive - 4.0 KB -

DFT mean-squared displacements (MSDs) calculations.

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