Materials Design

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11 to 20 of 121 Results

1.MOLPRO.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 47.5 MB - MD5: 45eb761439e0d43d9aefb7fa067f7fda MOLPRO results. Further details are found in `README.md`.
2.MTP.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 4.3 MB - MD5: 0857ab60a024b61f4d02f2309769204a Δ-learned MTP potentials. Further details are found in `README.md`.
3.COF.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 30.9 KB - MD5: a1c427c80d43d10f63edb2e1d998a287 COF structures. Further details are found in `README.md`.
README.md Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions Markdown Text - 2.2 KB - MD5: fe2e356315221034e4893182d3d12ec4 Description of the data.
Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions Feb 24, 2026 Glazyrin, Konstantin; Spektor, Kristina; Bykov, Maxim; Brant Carvalho, Paulo Henrique; Dong, Weiwei; Körmann, Fritz; Sano-Furukawa, Asami; Hattori, Takanori; Beyer, Doreen; Sahlberg, Martin; Ikeda, Yuji; Yu, Ji-Hun; Yang, Sangsun; Lee, Jai-sung; Bhat, Shrikant; Michael, Hanfland; Grabowski, Blazej; Divinski, Sergiy; Yusenko, Kirill, 2026, "Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions", https://doi.org/10.18419/DARUS-5698, DaRUS, V2 Data for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions". The data contain the optimized atomic positions of the following systems in the VASP POSCAR/CONTCAR format. fcc_reference: 5 SQS models x 9 volumes in FCC, without H fcc_all_octa: 5 SQS models x 16...
Figure1.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 41.9 KB - MD5: 43033fbf7b9749c0a1957901f7a3e4ce Selected powder X-ray diffraction patterns at several temperatures and pressures
Figure2.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 1.9 KB - MD5: 6915ac7f35414036f9e3a62717d2eeea Volumes of the Cantor alloy and its hydride at different pressures using LVP
Figure3.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 692.1 KB - MD5: 24de50493c0e6e74a4f70cf3bbe22e0d (a) Volumes of the Cantor alloy and its hydride under compression at elevated temperatures (b) Powder X-ray diffraction data at different temperatures
Figure4.txt Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions Plain Text - 4.1 KB - MD5: 77f5f23764a1e80755864617058f7e58 Atomic volume of the fcc-structured Cantor alloy and the fcc-hydride synthesized through different pathways
Figure5.txt Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions Plain Text - 1.8 KB - MD5: f831dd676ce800d7f4d8b9f569b69402 Formation enthalpy differences of the Cantor-alloy hydride in the FCC and the HCP phases as a function of pressure obtained using density functional theory (DFT)

1.MOLPRO.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 47.5 MB -

MOLPRO results. Further details are found in `README.md`.

2.MTP.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 4.3 MB -

Δ-learned MTP potentials. Further details are found in `README.md`.

3.COF.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 30.9 KB -

COF structures. Further details are found in `README.md`.

README.md

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

Markdown Text - 2.2 KB -

Description of the data.

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

Feb 24, 2026

Glazyrin, Konstantin; Spektor, Kristina; Bykov, Maxim; Brant Carvalho, Paulo Henrique; Dong, Weiwei; Körmann, Fritz; Sano-Furukawa, Asami; Hattori, Takanori; Beyer, Doreen; Sahlberg, Martin; Ikeda, Yuji; Yu, Ji-Hun; Yang, Sangsun; Lee, Jai-sung; Bhat, Shrikant; Michael, Hanfland; Grabowski, Blazej; Divinski, Sergiy; Yusenko, Kirill, 2026, "Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions", https://doi.org/10.18419/DARUS-5698, DaRUS, V2

Data for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions". The data contain the optimized atomic positions of the following systems in the VASP POSCAR/CONTCAR format. fcc_reference: 5 SQS models x 9 volumes in FCC, without H fcc_all_octa: 5 SQS models x 16...

Figure1.zip

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

ZIP Archive - 41.9 KB -

Selected powder X-ray diffraction patterns at several temperatures and pressures

Figure2.zip

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

ZIP Archive - 1.9 KB -

Volumes of the Cantor alloy and its hydride at different pressures using LVP

Figure3.zip

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

ZIP Archive - 692.1 KB -

(a) Volumes of the Cantor alloy and its hydride under compression at elevated temperatures (b) Powder X-ray diffraction data at different temperatures

Figure4.txt

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

Plain Text - 4.1 KB -

Atomic volume of the fcc-structured Cantor alloy and the fcc-hydride synthesized through different pathways

Figure5.txt

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

Plain Text - 1.8 KB -

Formation enthalpy differences of the Cantor-alloy hydride in the FCC and the HCP phases as a function of pressure obtained using density functional theory (DFT)

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