License and Agreements


This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License.

Please refer to this link for a detailed description of this license. In the context of the ATAT package, some of the license terms are explained further below.

“No derivative” indicates that you cannot redistribute a modified version of the ATAT package. However, the authors of ATAT do not consider the use of ATAT as a library called from another code as “derivative work”, as long as this can be done without modifying ATAT's source code. If your software package makes use of ATAT, we strongly recommend that you provide a link to the ATAT download page instead of including a copy of the ATAT distribution with your own distribution, to ensure that users have the latest version. Users are free to modify the code solely for their personal use (i.e. without re-distributing it) and are encouraged to share their improvements with the author at ([email protected]). Their contributions will be acknowledged in the present section, in future versions of this manual.

“Attribution” indicates that, if you use ATAT, you should give appropriate credit. In particular, any scientific work whose results were obtained with the codes described above must properly acknowledge their use by citing the following papers (a BibTeX file is available here):

  1. A. van de Walle and G. Ceder, “Automating First-Principles Phase Diagram Calculations”, Journal of Phase Equilibria, 23, 348, (2002).

  2. A. van de Walle and M. Asta, “Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams”, Modelling Simul. Mater. Sci. Eng. 10, 521, (2002).

  3. A. van de Walle, M. Asta and G. Ceder, “The Alloy Theoretic Automated Toolkit: A User GuideCALPHAD Journal, 26, 539, (2002).

  4. A. van de Walle, “Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit”, Calphad Journal 33, 266, (2009).

  5. As of version 2.81, the algorithm to generate superstructures has been improved based on the ideas in G. L. W. Hart and R. W. Forcade, “Algorithm for generating derivative structures,” Phys. Rev. B 77, 224115, (2008).

  6. If the mcsqs code is used: A. van de Walle and P. Tiwary and M. M. de Jong and D. L. Olmsted and M. D. Asta and A. Dick and D. Shin and Y. Wang and L.-Q. Chen and Z.-K. Liu, Efficient stochastic generation of Special Quasirandom Structures, Calphad Journal 42, 13 (2013).

  7. If the constituent strain extension is used: D. B. Laks and L. G. Ferreira and S. Froyen and A. Zunger, Phys. Rev. B 46, p. 12587 (1992).

  8. If the robustrelax_vasp command is used: A. van de Walle and S. Kadkhodaei and R. Sun and Q.-J. Hong, “Epicycle method for elasticity limit calculations”, Phys. Rev. B 95 144113 (2017) and A. van de Walle and Q.-J. Hong and S. Kadkhodaei and R. Sun, “The free energy of mechanically unstable phases”, Nature Commun. 6 7559 (2015).

  9. If the sqs2tdb code is used, please cite “Software tools for high-throughput CALPHAD from first-principles data”, Calphad Journal 58, 70 (2017).

  10. The wycked code uses the Wyckoff position database from the Bilbao Crystallographic Server. Accordingly, if you use this code, you should also cite the following papers:
     M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor, A. Kirov, “Crystallography online: Bilbao Crystallographic Server”, Bulg. Chem. Commun. 43 183 (2011).
     M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov and H. Wondratschek, “Bilbao Crystallographic Server I: Databases and crystallographic computing programs”, Z. Krist. 221, 15 (2006).
     M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato and H. Wondratschek, “Bilbao Crystallographic Server II: Representations of crystallographic point groups and space groups”, Acta Cryst. A62, 115 (2006).
  11. The getproto code uses processed data from the index of the Landolt-Börnstein database. This data is available upon request by contacting [email protected] if you can show that you have access to this database. Also, if using this data, please cite: Villars, P., Cenzual, K., Daams, J., Gladyshevskii, R., Shcherban, O., Dubenskyy, V., Melnichenko-Koblyuk, N., Pavlyuk, O., Stoiko, S., Sysa, L., “Landolt-Börnstein -- Group III Condensed Matter: Numerical Data and Functional Relationships in Science and Technology”, Edited by Villars, P. and Cenzual, K., SpringerMaterials -- The Landolt-Börnstein Database, Volume 43A1-43A10 (2013).

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