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Grain Growth Study of SrTiO3: 3D Microstructure Datasets Collected with High Energy X-ray Diffraction Microscopy

Muralikrishnan, Vivekanand; Liu, He; Yang, Lin; Conry, Bryan; Marvel, Christopher J.; Harmer, Martin P.; Rohrer, Gregory S.; Tonks, Michael R.; Suter, Robert M.; Krill, Carl E.; Park, Jun-Sang; Kenesei, Peter; Krause, Amanda R.
DOI: 10.18126/d8mx-0391
Year: 2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Maxson, Tristan; Soyemi, Ademola; Zhang, Xinglong; Chen, Benjamin Wei Jie; Szilvasi, Tibor
DOI: 10.18126/6w8c-by76
Year: 2025

Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps

Shin, Hyeondeok; Gasperich, Kevin; Rojas, Tomas; Ngo, Anh T.; Krogel, Jaron T.; Benali, Anouar
DOI: 10.18126/z20s-pg52
Year: 2024

Insights into the Nucleation and Growth of BiOCl Nanoparticles by In Situ X- ray Pair Distribution Function Analysis and In Situ Liquid Cell TEM

Gordon, Matthew N.; Junkers, Laura S.; Googasian, Jack S.; Mathiesen, Jette K.; Zhan, Xun; Morgan, David Gene; Jensen, Kirsten M. Ø.; Skrabalak, Sara E.
DOI: 10.18126/vzbt-a750
Year: 2024

Data corresponding to the publication 'The limited predictive power of the Pauling Rules'

George, Janine; Waroquiers, David; Di Stefano, Davide; Petretto, Guido; Rignanese, Gian-Marco; Hautier, Geoffroy
Organizations: MDF Open
DOI: 10.18126/9yh2-ywlf
Year: 2023

Identifying native point defect configurations in α-alumina

Kononov, Alina; Lee, Cheng-Wei; Shapera, Ethan; Schleife, Andre
Organizations: MDF Open
DOI: 10.18126/bwgz-gel3
Year: 2023

First-principles investigation of phase stability in layered NaxCrO2

Kaufman, Jonas L.; Van der Ven, Anton
Organizations: MDF Open
DOI: 10.18126/a1g5-gx7c
Year: 2022

Dataset for SiO2 polymorphs using metaGGA functional

Manna, Sukriti; Sankaranarayanan, Subramanian KRS; Darancet, Pierre
Organizations: MDF Open
DOI: 10.18126/8wuy-z519
Year: 2022

Key properties of inorganic thermoelectric materials tables

Freer, Robert; Ekren, Dursun; Ghosh, Tanmoy; Biswas, Kanishka; Qiu, Pengfei; Wan, Shun; Chen, Lidong; Han, Shen; Fu, Chenguang; Zhu, Tiejun; Shawon, A K M Ashiquzzaman; Zevalkink, Alexandra; Imasato, Kazuki; Snyder, G. Jeffrey; Ozen, Melis; Saglik, Kivanc; Aydemir, Umut; Cardoso-Gil, Raúl; Svanidze, E; Funahashi, Ryoji; Powell, Anthony V; Mukherjee, Shriparna; Tippireddy, Sahil; Vaqueiro, Paz; Gascoin, Franck; Kyratsi, Theodora; Sauerschnig, Philipp; Mori, Takao
Organizations: MDF Open
DOI: 10.18126/6129-qtxn
Year: 2022

Neutron Structure Factor of Glassy Silica and Jade Glass

Shi, Ying; Neuefeind, Jörg; Bauchy, Mathieu; Zhou, Qi; Deng, Binghui
Organizations: MDF Open
DOI: 10.18126/mnbf-k5kn
Year: 2021