Materials Data on PH6CNO3 (SG:61) by Materials Project

doi:10.17188/1266657

Title: Materials Data on PH6CNO3 (SG:61) by Materials Project

Abstract

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

Creator(s)/Author(s):: Persson, Kristin

Publication Date:: 2016-02-11

Other Number(s):: mp-542745

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; C1 H6 N1 O3 P1; C-H-N-O-P; ICSD-110621

OSTI Identifier:: 1266657

DOI:: 10.17188/1266657

Citation Formats


                    Persson, Kristin. Materials Data on PH6CNO3 (SG:61) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1266657.

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                    Persson, Kristin. Materials Data on PH6CNO3 (SG:61) by Materials Project.  United States.  doi:10.17188/1266657.

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                    Persson, Kristin. 2016.  
"Materials Data on PH6CNO3 (SG:61) by Materials Project".  United States.  doi:10.17188/1266657.  https://www.osti.gov/servlets/purl/1266657. Pub date:Thu Feb 11 00:00:00 EST 2016

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@article{osti_1266657,

  title        = {Materials Data on PH6CNO3 (SG:61) by Materials Project},

  author       = {Persson, Kristin},

  abstractNote = {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},

  doi          = {10.17188/1266657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: 10.17188/1266657

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based 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 data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

Materials design of perovskite solid solutions for thermochemical applications

Vieten, Josua ; Persson, Kristin

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Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
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