About Us

Use of the Data in this repository:

The data and software contained in this repository is published by the Aflowlib.org consortium under the terms of the Creative Commons Attribution 3.0 License . Further distribution of the work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI as specified below.

Data obtained from the aflowlib.org repository is to be used for lawful purposes only. You are welcome to download information from our site at no charge only for fair use. The Aflowlib team makes every reasonable effort to ensure the accuracy and validity of the information provided. All data and information contained herein are provided "as is", without any express or implied warranty. All the Aflowlib.org team members accept no liability or responsibility for any errors or omissions in the content on the site or for damages as a result of relying on information contained within this site. Our open domain project is free. We use citations and articles to support this formidable task.

NEWS
2013-05-06
  1. Add option in Aconvasp Online Tools to output in Quantum Espresso format.
2013-02-20
  1. Postdoctoral openings in Prof. S. Curtarolo's group.
  2. Review on High-throughput materials design in Nature Mateirals by S. Curtarolo et al.
    The high-throughput highway to computational materials design, S. Curtarolo et al. Nature Materials 12, 191–201 (2013) [DOI:10.1038/nmat3568]
    The high-throughput highway to computational materials design doi:10.1038/nmat3568
2013-01-10
  1. Aconvasp Online: Add option to generate Lattice-compatible Hermite normal form (HNF) supercells.
  2. Aconvasp Online: Add option to generate HNF size to get the concentration spread of partial occupation from PARTCAR. 
     
EXAMPLE PARTCAR of Ag8.8Cd4Zr3.2
-191.600  0.02                 // POSCAR scale and tolerance if tolerance <0
5.76 5.76 5.76 90 90 90        // usual a1,a2,a2 or ABCCAR or WYCKCAR definitions
8*1+1*0.7333 4*1 1*0.266+3*1   // needs keywords * and + to determine the species and the occupations
Direct Partial                 // you need to specify Partial, the "P" is mandatory
0.25  0.25  0.25  Ag
0.75  0.75  0.25  Ag
0.75  0.25  0.75  Ag
0.25  0.75  0.75  Ag
0.25  0.25  0.75  Ag
0.75  0.75  0.75  Ag
0.25  0.75  0.25  Ag
0.75  0.25  0.25  Ag
0.50  0.50  0.50  Ag
0.00  0.00  0.00  Cd
0.00  0.50  0.50  Cd
0.50  0.00  0.50  Cd
0.50  0.50  0.00  Cd
0.50  0.50  0.50  Zr
0.50  0.00  0.00  Zr
0.00  0.50  0.00  Zr
0.00  0.00  0.50  Zr
2012-12-06
  1. Mike Mehl's NRL Crystallographic Database is back on line and moved to https://www.nrl.navy.mil/mstd/ccms/lattice/
2012-11-15
  1. Temporary address of the website of Mike Mehl's "Crystal Lattice Structures" (until the Navy clears a new web): [LINK]
2012-06-19
  1. Aconvasp Online: Add option to generate AFLOW prototype with species.
  2. Aconvasp Online: Add option to generate AFLOW.in input file of AFLOW prototype with species.
2012-05-19
  1. Aconvasp Online: Add Miller index function.
  2. Update Aconvasp Online.

Acknowledgement.
We want to thank SWT Technology for donating the new materials.duke.edu server, which hosts the aflowlib.org database and the aconvasp-online engine. With more cores (24) and memory (64GB) we can finally increase the size and number of concurrent online jobs. The queries are also faster. Thanks SWT.COM!

Mailing List.
Soon this page will be updated with many more options and features. If you use it regularly, please register by sending me an email ( stefano at duke dot edu), so I can add you to the "aconvasp-news" list. We have hundreds of users per day converting and flipping poscars !

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AflowLib: Ab-initio Electronic Structure Library (Beta Release)

how to cite the electronic structure database:

If you use the electronic structure dataset, you should cite:
[1] W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299 (2010) [Link].
[2] S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227 (2012) [Link].

If you use information related to scintillation properties, you should also cite:
[3] W. Setyawan, R. M. Gaumé, S. Lam, R. S. Feigelson, and S. Curtarolo, High-Throughput combinatorial database of electronic band structures for inorganic scintillator materials, ACS Comb. Sci. 13(4), 382 (2011) [Link].

If you use information related to thermoelectrics properties, you should also cite:
[4] S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations, Phys. Rev. X 1, 021012 (2011) [Link].

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Choose Databases

Structure Properties Electronic Properties Thermoelectric Properties Scintillator Database Magnetic Properties

Search AflowLib (17200 Compounds)

Name or ICSD Number

Element(s) Usage: &(and), |(or), ~(not), ^(xor), m(metal) e.g. ~Si and Al: having Al but not Si
Species number

Accepted logical operators:
& (and), | (or), ~ (not), ^ (xor)
operator names ("and", "or", "not", "xor") are also accepted.
"M" or "Metal" stands for names of any metal elements.

Material Type Lattice System Bravais Lattice
Space Group Number Pearson Symbol (structure properties)
Minimum band gap = eV Maximum band gap = eV (electronic properties)
Minimum <Pn>/L = μW/cmK2nm Maximum <Pn>/L = μW/cmK2nm (thermoelectric properties)
Minimum <Pp>/L = μW/cmK2nm Maximum <Pp>/L = μW/cmK2nm (thermoelectric properties)
Minimum Magnetic Moment = μB/atom Maximum Magnetic Moment = μB/atom (magnetic properties)
Minimum ΔS(EF) = Maximum ΔS(EF) = (magnetic properties)
results per table

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Aconvasp Online

how to cite aconvasp and aconvasp-online:

If you download or use our management tools (aflow/aconvasp), you should say something like "calculations and post-processing are performed with the high-throughout AFLOW framework [REF]", where [REF] is:
[5] S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218 (2012) [Link].

Curtarolo Group Duke University
ACONVASP assists you with the poscar manipulation.
Few easy tasks of aconvasp can be reproduced by this online interface.
HELP

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    General Info

    aflow/aconvasp Version aflow Help aconvasp Help apennsy Help

    Output Type

    VASP Output [NEW] Quantum Espresso Output

    Structure File Manipulation

    Normal Primitive (fast)
    Standard Primitive (slow) [DOI: 10.1016/j.commatsci.2010.05.010]
    Standard Conventional (slow) [DOI: 10.1016/j.commatsci.2010.05.010]
    Minkowski lattice reduction Niggli Standardized form
    WYCKOFF-CAR/ABCCAR to POSCAR (read aconvasp.pdf for definition of wyckcar/abccar)
    POSCAR to ABCCAR
    Bring atoms in the cell Cartesian coordinates Fractional coordinates
    Data (a,b,c,alpha,beta,gamma) Extended Data (a,b,c,alpha,beta,gamma lattices, point group)

    Symmetry

    Lattice Type of the crystal Lattice Type of the lattice Pearson symbol
    Space Group (PLATON) Space Group (FINDSYM) FINDSYM output
    Point Group Lattice Matrices Point Group Crystal Matrices
    Factor Group Crystal Matrices and Translations Identical atoms Sites Symmetries
    Kpath in the reciprocal space for band structure calculations [DOI: j.commatsci.2010.05.010]
       with respect to the reciprocal vectors generated from the standard primitive lattice vectors.
    Interstitial Positions (online up to 8 atoms/cell) [DOI: 10.1103/PhysRevB.79.134203]

    Partial Occupation tools

    [NEW] Lattice-compatible Hermite normal form (HNF) supercells up to .
    If a negative number n is given, all the supercells with HNF from 2 to -n will be generated. The online version supports -10 ≤ n ≤ 10.
    [NEW] Generate HNF size to get the concentration spread of partial occupation within the tolerance from the input PARTCAR.

    Library Data

    List of prototypes of AFLOW
    Generate AFLOW prototype:  (e.g., enter number between 1-661)
    Search prototypes of AFLOW: 
        Search by space group (e.g., #225), Pearson symbol (e.g., oP4), chemical prototype (e.g., Al3Ti)

    Enter the prototype and species (in alphabetic order) : and
    Generate AFLOW prototype with species
    Generate AFLOW.IN input file for prototype with species

    Numerical Functions

    Compute KPOINTS with KPPRA= (>1)
    Computer KPOINTS with dK=(<1.0)

    Miller Index Functions

    Enter the Miller indices h: k: l: Input values may be integer, fraction (e.g., 2/3), or decimal (e.g., 0.75)
    Distance between Miller planes. POSCAR should be in conventional form.
Input POSCAR here:
Input PARTCAR here:

(Up to 50 atom cells are supported)




Example of WYCKOFF-CAR (cut/paste it, then "wyckoff to poscar", then convert to standard primitive for the RHL cell, or standard conventional for the HEX cell): 

R-3m #166 hR4 - PRB 73 180501(R) (2006) 
1.0
3.058 3.058 16.06 90 90 120 166 2 
1 1
Direct
0.0 0.0 0.085833333333 Li  M(6c)
0.333333333333 B   B(6c)

Example of PARTCAR 

PARTCAR of Ag8.8Cd4Zr3.2
-191.600  0.02                 // POSCAR scale and tolerance if tolerance <0
5.76 5.76 5.76 90 90 90        // usual a1,a2,a2 or ABCCAR or WYCKCAR definitions
8*1+1*0.7333 4*1 1*0.266+3*1   // needs keywords * and + to determine the species and the occupations
Direct Partial                 // you need to specify Partial, the "P" is mandatory
0.25  0.25  0.25  Ag
0.75  0.75  0.25  Ag
0.75  0.25  0.75  Ag
0.25  0.75  0.75  Ag
0.25  0.25  0.75  Ag
0.75  0.75  0.75  Ag
0.25  0.75  0.25  Ag
0.75  0.25  0.25  Ag
0.50  0.50  0.50  Ag
0.00  0.00  0.00  Cd
0.00  0.50  0.50  Cd
0.50  0.00  0.50  Cd
0.50  0.50  0.00  Cd
0.50  0.50  0.50  Zr
0.50  0.00  0.00  Zr
0.00  0.50  0.00  Zr
0.00  0.00  0.50  Zr
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Library of online structural ab initio calculations

how to cite the binary alloy database:

If you download and/or use thermodynamic data from this website, you have to cite:
[6] S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227 (2012) [Link].
[7] S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218 (2012) [Link].
in addition to the reference(s) specified inside the "raw" data downloaded and listed below (check the lines REFERENCE). If no REFERENCE is provided, data must be considered incomplete or not accurate and it shall be used with extreme care.

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Alloys are AaBb. (last update: 2012-06-22)
all  bcc  fcc  hcp  bcc (uncle)   fcc (uncle)   hcp (uncle)   phase-diagram 


    Ag
Al Al
As As
Au Au
Bi Bi
Br Br
Ca Ca
Cd Cd
Cl Cl
Co Co
Cr Cr
Cu Cu
Fe Fe
Ga Ga
Ge Ge
Hf Hf
Hg Hg
In In
Ir Ir
La La
Li Li
Mg Mg
Mn Mn
Mo Mo
Na Na
Nb Nb
Ni Ni
Os Os
P  P
Pb Pb
Pd Pd
Pt Pt
Rb Rb
Re Re
Rh Rh
Ru Ru
Sb Sb
Sc Sc
Se Se
Si Si
Sn Sn
Sr Sr
Ta Ta
Tc Tc
Te Te
Ti Ti
Tl Tl
V  V
W  W
Y  Y
Zn Zn
Zr Zr

(be patient)



References
  1 S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29, 155-161 (2005).
  2 S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, Calphad 29, 163-211 (2005).
  3 O. Levy, G. L. W. Hart, and S. Curtarolo, Uncovering compounds by synergy of cluster expansion and high-throughput methods, J. Am. Chem. Soc. 132, 4830-4833 (2010).
  4 R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, Surface segregation in nanoparticles from first principles: the case of FePt, Scripta Materialia 62, 179-182 (2010).
  5 O. Levy, G. L. W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mat. 58, 2887-2897 (2010).
  6 O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, The new face of rhodium alloys: revealing ordered structures from first principles, J. Am. Chem. Soc. 132, 833-837 (2010).
  7 R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011).
  8 R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, Phys. Rev. B 81, 024112 (2010).
  9 R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Predictions of the Pt8Ti phase in unexpected systems, J. Am. Chem. Soc. 132, 6851-6854 (2010).
10 O. Levy, G. L. W. Hart, and S. Curtarolo, Structure maps for hcp metals from first principles calculations, Phys. Rev. B 81, 174106 (2010).
11 M. Mehl, G. L. W. Hart, and S. Curtarolo, Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV, Journal of Alloys and Compounds 509, 560-567 (2011).
12 R. V. Chepulskii and S. Curtarolo, Ab Initio Insights on the Shapes of Platinum Nanocatalysts, ACS-NANO 5(1), 247-254 (2011).
13 R. V. Chepulskii and S. Curtarolo, First principles study of Ag, Au and Cu Surface Segregation in FePt-L10, Appl. Phys. Lett. 97, 221908 (2010).
14 O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations, J. Am. Chem. Soc. 133(1), 158-163 (2011).
15 S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
16 R. V. Chepulskii and S. Curtarolo, Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method, Appl. Phys. Lett. 99, 261902 (2011).
17 M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, Ordered phases in ruthenium binary alloys from high-throughput first principles calculations, Phys. Rev. B 84, 214110 (2011).
18 O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, Uncovering technetium binary ordered structures from first principles, Phys. Rev. B 85, 012201 (BR) (2012).
19 L. J. Nelson, G. L. W. Hart, and S. Curtarolo, Ground state characterizations of systems predicted to exhibit L11 or L13 crystal structures, Phys. Rev. B 85, 054203 (2012).


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Acknowledgements
Research sponsors
Computational resources sponsors
Database resources sponsors

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DUKE ONR NSF DHS BYU TeraGrid ornl swt