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Category: DFT Simulations Database

A database of DFT simulations for numerous solid state or molecular systems performed using electronic structure/quantum chemistry codes like Quantum Espresso, TURBOMOLE, PySCF, CrysX, etc.

ZnS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…

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ZnS (cubic) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…

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Dysprosium (Dy-HCP) – DFT Study

DFT Simulations DatabaseDec 24, 2017 Manas Sharma

Crystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…

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Cobalt (Co-HCP) – DFT Study

DFT Simulations DatabaseDec 22, 2017 Manas Sharma

Crystal Structure: CIF Source: Taylor A, Floyd R W Acta Crystallographica 3 (1950) 285-289 Precision measurements of lattice parameters of non-cubic crystals Locality:…

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Nickel (Ni) – DFT Study

DFT Simulations DatabaseDec 22, 2017Dec 22, 2017 Manas Sharma

Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 7-83 Second edition. Interscience Publishers, New York, New York Cubic closest…

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Germanium – DFT Study

DFT Simulations DatabaseDec 20, 2017Dec 20, 2017 Manas Sharma

Crystal Structure: CIF Source: Cooper A S Acta Crystallographica 15 (1962) 578-582 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz…

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CdS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 19, 2017Dec 20, 2017 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die Kristallstruktur des alpha- und $-beta Cd S,…

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CdS (cubic) – DFT Study

DFT Simulations DatabaseDec 19, 2017Dec 25, 2017 Manas Sharma

Crystal Structure: CIF Source: American Mineralogist 40 (1955) 555-559 Hawleyite, isometric cadmium sulphide, a new mineral _database_code_amcsd 0000070 http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif Simulated Powder XRD using…

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ZnO (Hexagonal) – DFT Study

DFT Simulations DatabaseDec 15, 2017Dec 19, 2017 Manas Sharma

Crystal Structure: CIF Source: Kihara K, Donnay G The Canadian Mineralogist 23 (1985) 647-654 Anharmonic thermal vibrations in ZnO Model: 2-c, at T…

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TiO2 (Anatase) – DFT Study

DFT Simulations DatabaseNov 13, 2017Dec 19, 2017 Manas Sharma

Crystal Structure: CIF Source: Acta Crystallographica B47 (1991) 462-468 Structural and thermal parameters for rutile and anatase Locality: synthetic _database_code_amcsd 0019093 http://rruff.geo.arizona.edu/AMS/CIF_text_files/11272_cif.txt Simulated…

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phys.whiz

phys.whiz
Isosurface of the spin-density of #LK99 calculated Isosurface of the spin-density of #LK99 calculated using TURBOMOLE and visualized using @crysx_3d 

The concentration on Cu and the neighbouring oxygen atoms is in accordance with literature
You don't need fancy software or codes to dive int You don't need fancy software or codes to dive into #LK99 analysis. 
Back in my master's days, I developed @crysx_3d — Android apps for crystal visualization and simulating XRD patterns among other things. 
Explore and enjoy!
#LK99 Pb9P6CuO25 #LK99
Pb9P6CuO25
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