AFLOW prototype encyclopedia - data collection

Data Structure

• the data for each prototype is stored in a subfolder, named after its label, under data
• structured information is available in info.json
• base.bib contains the citation to the report used as a reference for the structure
• aflow.cif is a Crystallographic Information File (CIF) containing the data from the cited report and the info.json file needed to reconstruct the structure. It contains all the information AFLOW needs to use the structure
• found_in.bib contains the citation to the report that lead to the inclusion of this prototype into our dataset (if necessary)

References

The data presented here was published in Computational Materials Science:

The AFLOW Library of Crystallographic Prototypes: Part 4
H. Eckert, S. Divilov, M.J. Mehl, M. Esters, A.C. Zettel, X. Campilongo, D. Hicks, and S. Curtarolo
Computational Materials Science 240, 112988 (2024).
DOI: 10.1016/j.commatsci.2024.112988 | BibTeX

The AFLOW Library of Crystallographic Prototypes: Part 3
D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo
Computational Materials Science 199, 110450 (2021).
DOI: 10.1016/j.commatsci.2021.110450 | BibTeX

The AFLOW Library of Crystallographic Prototypes: Part 2
D. Hicks, M.J. Mehl, E. Gossett, C. Toher, O. Levy, R.M. Hanson, G.L.W. Hart, and S. Curtarolo
Computational Materials Science 161 (Supplement), S1-S1011 (2019).
DOI: 10.1016/j.commatsci.2018.10.043 | BibTeX

The AFLOW Library of Crystallographic Prototypes: Part 1
M.J. Mehl, D. Hicks, C. Toher, O. Levy, R.M. Hanson, G.L.W. Hart, and S. Curtarolo
Computational Materials Science 136 (Supplement), S1-S828 (2017).
DOI: 10.1016/j.commatsci.2017.01.017 | BibTeX

License for this data collection

Copyright 2025 M.J. Mehl, H. Eckert, S. Curtarolo

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.