Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open webbased access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to datamine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »
Materials Data on K3ZrH2S(OF)5 (SG:14) by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
 Publication Date:
 Report Number(s):
 mp696078
 DOE Contract Number:
 AC0205CH11231; EDCBEE
 Product Type:
 Dataset
 Research Org(s):
 LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
 Collaborations:
 MIT; UC Berkeley; Duke; U Louvain
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 Resource Relation:
 Related Information: https://materialsproject.org/citing
 Subject:
 36 MATERIALS SCIENCE; crystal structure; F5 H2 K3 O5 S1 Zr1; FHKOSZr; ICSD66022; electronic bandstructure
 OSTI Identifier:
 1284945
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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations