The seventh blind test of crystal structure prediction: structure generation methods

Hunnisett, L.M.; Nyman, J.; Francia, N.; Abraham, N.S.; Adjiman, C.S.; Aitipamula, S.; Alkhidir, T.; Almehairbi, M.; Anelli, A.; Anstine, D.M.; Anthony, J.E.; Arnold, J.E.; Bahrami, F.; Bellucci, M.A.; Bhardwaj, R.M.; Bier, I.; Bis, J.A.; Boese, A.D.; Bowskill, D.H.; Bramley, J.; Brandenburg, J.G.; Braun, D.E.; Butler, P.W.V.; Cadden, J.; Carino, S.; Chan, E.J.; Chang, C.; Cheng, B.; Clarke, S.M.; Coles, S.J.; Cooper, R.I.; Couch, R.; Cuadrado, R.; Darden, T.; Day, G.M.; Dietrich, H.; Ding, Y.; DiPasquale, A.; Dhokale, B.; van Eijck, B.P.; Elsegood, M.R.J.; Firaha, D.; Fu, W.; Fukuzawa, K.; Glover, J.; Goto, H.; Greenwell, C.; Guo, R.; Harter, J.; Helfferich, J.; Hofmann, D.W.M.; Hoja, J.; Hone, J.; Hong, R.; Hutchison, G.; Ikabata, Y.; Isayev, O.; Ishaque, O.; Jain, V.; Jin, Y.; Jing, A.; Johnson, E.R.; Jones, I.; Jose, K.V.J.; Kabova, E.A.; Keates, A.; Kelly, P.F.; Khakimov, D.; Konstantinopoulos, S.; Kuleshova, L.N.; Li, H.; Lin, X.; List, A.; Liu, C.; Liu, Y.M.; Liu, Z.; Liu, Z.-P.; Lubach, J.W.; Marom, N.; Maryewski, A.A.; Matsui, H.; Mattei, A.; Mayo, R.A.; Melkumov, J.W.; Mohamed, S.; Momenzadeh Abardeh, Z.; Muddana, H.S.; Nakayama, N.; Nayal, K.S.; Neumann, M.A.; Nikhar, R.; Obata, S.; O'Connor, D.; Oganov, A.R.; Okuwaki, K.; Otero-de-la-Roza, A.; Pantelides, C.C.; Parkin, S.; Pickard, C.J.; Pilia, L.; Pivina, T.; Podeszwa, R.; Price, A.J.A.; Price, L.S.; Price, S.L.; Probert, M.R.; Pulido, A.; Ramteke, G.R.; Rehman, A.U.; Reutzel-Edens, S.M.; Rogal, J.; Ross, M.J.; Rumson, A.F.; Sadiq, G.; Saeed, Z.M.; Salimi, A.; Salvalaglio, M.; Sanders de Almada, L.; Sasikumar, K.; Sekharan, S.; Shang, C.; Shankland, K.; Shinohara, K.; Shi, B.; Shi, X.; Skillman, A.G.; Song, H.; Strasser, N.; van de Streek, J.; Sugden, I.J.; Sun, G.; Szalewicz, K.; Tan, B.I.; Tan, L.; Tarczynski, F.; Taylor, C.R.; Tkatchenko, A.; Tom, R.; Tuckerman, M.E.; Utsumi, Y.; Vogt-Maranto, L.; Weatherston, J.; Wilkinson, L.J.; Willacy, R.D.; Wojtas, L.; Woollam, G.R.; Yang, Z.; Yonemochi, E.; Yue, X.; Zeng, Q.; Zhang, Y.; Zhou, T.; Zhou, Y.; Zubatyuk, R.; Cole, J.C.

doi:10.1107/S2052520624007492

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
An overlay of the two polytypes of XXIX Form A; structures ranked first (light green, P2₁/c) and second (violet, Pc) submitted by Group 20. Note how every sixth layer is oriented differently in the two polytypes. Hydrogen atoms are omitted for clarity.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624007492

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