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Materials Data on TiZn(SiO3)2 (SG:15) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advanced ceramic materials synthesisX-ray Diffraction in CrystallographyIntermetallics and Advanced Alloy Properties

Materials Data on MgFe2P2O9 (SG:62) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Cr2CdH14(NO2)4 (SG:2) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Hydrogen Storage and MaterialsX-ray Diffraction in CrystallographyThermodynamic and Structural Properties of Metals and Alloys

Materials Data on Li6V3P8O29 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advanced ceramic materials synthesisAdvancements in Battery MaterialsRecycling and Waste Management Techniques

Materials Data on Ru7C20(SO10)2 by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

(Ru)2Ru5CS2O(CO)19 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of seventy-six formaldehyde molecules, eight ruthenium molecules, and four Ru5CS2O clusters. In each Ru5CS2O cluster, there are five inequivalent Ru+2.86+ sites. In the first Ru+2.86+ site, Ru+2.8…

Inorganic Chemistry and MaterialsX-ray Diffraction in CrystallographyMachine Learning in Materials Science

Materials Data on Zn(NiO2)2 (SG:160) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography

Materials Data on Li2V(OF)2 (SG:13) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advanced ceramic materials synthesisSemiconductor materials and interfacesAdvancements in Battery Materials

Materials Data on MgCoSb2O7 (SG:14) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advanced ceramic materials synthesisNuclear materials and radiation effectsMicrowave Dielectric Ceramics Synthesis

Materials Data on Ca2Fe3Sb(PO4)6 (SG:146) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Nuclear materials and radiation effectsCrystal Structures and PropertiesMicrowave Dielectric Ceramics Synthesis

Materials Data on Na2Zr(MoO4)3 (SG:15) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Thermal and Kinetic AnalysisNuclear materials and radiation effectsThermal Expansion and Ionic Conductivity

Materials Data on MoH12N3O5F3 (SG:19) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Spacecraft and Cryogenic TechnologiesInorganic Fluorides and Related CompoundsX-ray Diffraction in Crystallography

Materials Data on LiMnCoO4 (SG:74) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in CrystallographyExtraction and Separation ProcessesMetallurgy and Material Science

Materials Data on RbZrMnF7 (SG:63) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Superconducting Materials and ApplicationsInorganic Fluorides and Related CompoundsMagnetic Properties of Alloys

Materials Data on V5CrO12 (SG:5) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsTransition Metal Oxide Nanomaterials

Materials Data on Mg(AgO2)2 (SG:74) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Inorganic Fluorides and Related CompoundsX-ray Diffraction in CrystallographyMagnetic Properties of Alloys

Materials Data on SmFeO3 (SG:62) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in CrystallographyMultiferroics and related materialsMagnetic and transport properties of perovskites and related materials

Materials Data on Li4MnCrO6 (SG:1) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in CrystallographyGraphite, nuclear technology, radiation studiesAdvancements in Battery Materials

Materials Data on Li3Fe(OF)2 (SG:13) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

Advancements in Battery MaterialsInorganic Chemistry and MaterialsX-ray Diffraction in Crystallography

Materials Data on Li3CrBAsO7 (SG:11) by Materials Project

None Available2014-01-01OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)

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

X-ray Diffraction in Crystallography