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USPEX utilities

Here is the list of utilities that can be useful for pre- and post-processing of USPEX calculations:. Generation of fingerprint from POSCAR file. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). Calculation of average quasi-entropy, A-order and S-order. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). POSCAR to CIF format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). CIF to POSCAR format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). XSF (XCRYSDEN) to POSCAR format converter.

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USPEX utilities | han.ess.sunysb.edu Reviews

<META> DESCRIPTION

Here is the list of utilities that can be useful for pre- and post-processing of USPEX calculations:. Generation of fingerprint from POSCAR file. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). Calculation of average quasi-entropy, A-order and S-order. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). POSCAR to CIF format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). CIF to POSCAR format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). XSF (XCRYSDEN) to POSCAR format converter.

<META> KEYWORDS

1 laboratory

2 uspex

3 a r oganov

4 new materials

5 new minerals

6 overview

7 downloads

8 release notes

9 publications

10 workshops

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laboratory,uspex,a r oganov,new materials,new minerals,overview,downloads,release notes,publications,workshops,tools and utilities,documentation,forum,uspex utilities,structure characterization,last updated,fingerprints,multifingerprint,poscar2cif,eels

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USPEX utilities | han.ess.sunysb.edu Reviews

https://han.ess.sunysb.edu

Here is the list of utilities that can be useful for pre- and post-processing of USPEX calculations:. Generation of fingerprint from POSCAR file. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). Calculation of average quasi-entropy, A-order and S-order. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). POSCAR to CIF format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). CIF to POSCAR format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). XSF (XCRYSDEN) to POSCAR format converter.

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han.ess.sunysb.edu

1

USPEX examples

http://han.ess.sunysb.edu/uspex_examples

USPEX9.3.9 examples.tar.gz. USPEX 9.3.9 examples. USPEX9.4.2 examples.zip. USPEX 9.4.2 examples. Last updated: 2015-09-29 14:44:02 -0400 (Tue, 29 Sep 2015).

2

Substrate generator

http://han.ess.sunysb.edu/substrate

The program prepares substrate from a POSCAR file and specified Miller's indeces, thickness of the layer, and shift. Main code), Maksim Rakitin. POSCAR file must have the line with elements names! CIF file must have symmetry operators, as in the provided example. Default: 1, valid values: 0-10. Default: 1, valid values: 0-10. Default: 1, valid values: 0-10. Material layer thickness (in Å):. Default: 10, valid values: 0-1000. Vacuum layer thickness (in Å):. Default: 10, valid values: 0-1000.

3

POSCAR2CIF converter

http://han.ess.sunysb.edu/poscar2cif

POSCAR2CIF converter - determines space group and prepares a CIF-file from a POSCAR file. Detailed description can be found here. Validity of the resulted CIF-file can be checked here. Harold T. Stokes. Space group code), Maksim Rakitin. POSCAR file must have the line with elements names! Default: 0.02, valid values: 0-0.2. Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015).

4

XSF2POSCAR converter

http://han.ess.sunysb.edu/xsf2poscar

XSF2POSCAR converter - converts XSF file (XCRYSDEN file format) to VASP POSCAR file. Main code), Maksim Rakitin. Last updated: 2015-12-08 15:04:47 -0500 (Tue, 08 Dec 2015).

5

USPEX 9.4.4 manual

http://han.ess.sunysb.edu/uspex_manual

USPEX 9.4.4 manual. AR Oganov, C.W. Glass, A.O. Lyakhov, Q. Zhu, G.-R. Qian, H.T. Stokes, P. Bushlanov, Z. Allahyari, S. Lepeshkin. M Davari, R. Agarwal, X. Dong, M.S. Rakitin, P. Pertierra, Z. Raza, M.A. Salvado, D. Dong, Q. Zeng. Version 9.4.4, March 28, 2016. AR Oganov, with sections by Q. Zhu, M.S. Rakitin, G.-R. Qian and A. Samtsevich. Http:/ uspex.stonybrook.edu. 1 Features, aims and history of USPEX. 12 Features of USPEX. 13 Key USPEX method and application papers. 21 How to obtain USPEX. 86 How d...

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uspex.stonybrook.edu

Oganov's Lab

http://uspex.stonybrook.edu/uspex.html

Universal Structure Predictor: Evolutionary Xtallography. USPEX (Universal Structure Predictor: Evolutionary Xtallography.and in Russian uspekh means success - owing to the high success rate and many useful results produced by this method) is a method developed by the Oganov laboratory since 2004. The problem of crystal structure prediction is very old and does, in fact, constitute the central problem of theoretical crystal chemistry. In 1988 John Maddox wrote that:. 40-atom cell of MgSiO 3. USPEX is cha...

uspex.stonybrook.edu

Oganov's Lab

http://uspex.stonybrook.edu/uspexworkshops.html

August 20-23, 2015. Beijing Computational Science Research Center, China. Artem R. Oganov (Stony Brook University, USA). Yan-Ling Li (Jiangsu Normal University, China). Qing-Feng Zeng (Northwestern Polytechnical University, China). We are looking forward to hosting you in Beijing, China! Http:/ www.csrc.ac.cn/conference/uspex2015/. Beijing Computational Science Research Center. For more information about this workshop click here. See the full Workshop Schedule. June 25-30, 2015. January 20-24, 2015.

uspex.stonybrook.edu

Oganov's Lab

http://uspex.stonybrook.edu/news.html

News of our Laboratory. June 2016: 11th USPEX workshop at the Enrico Fermi Center (Varenna, Italy). Decemeber 2015: Science-paper about synthesis and structure of borophene, 2D-allotrope of boron. December 2015: Artem is elected Professor of the Russian Academy of Sciences (a new honorary title). November 2015: Artem gives a lecture in Armenia and meets Armenian President Serzh Sargsyan and President of Armentian Academy of Sciences R. Martirosyan. July 2015: Oleg Feya wins Science Slam in Moscow. Februa...

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han.ess.sunysb.edu

USPEX utilities

Here is the list of utilities that can be useful for pre- and post-processing of USPEX calculations:. Generation of fingerprint from POSCAR file. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). Calculation of average quasi-entropy, A-order and S-order. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). POSCAR to CIF format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). CIF to POSCAR format converter. 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015). XSF (XCRYSDEN) to POSCAR format converter.

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