[1]   W. I. F. David, J. Appl. Crystallogr., 20, 316 (1987).

[2]   M. Sakata and M. Sato, Acta Crystallogr., Sect. A: Found. Crystallogr., 46, 263 (1990).

[3]   G. Bricogne and C. J. Gilmore, Acta Crystallogr., Sect. A: Found. Crystallogr., 46, 284 (1991).

[4]   R. J. Papoular, Acta Crystallogr., Sect. A: Found. Crystallogr., 47, 293 (1991).

[5]   F. Izumi and R. A. Dilanian, “Recent Research Developments in Physics,” Vol. 3, Part II, Transworld Research Network, Trivandrum (2002), pp. 699–726.

[6]   F. Izumi, Solid State Ionics, 172, 1 (2004).

[7]   F. Izumi and K. Momma, IOP Conf. Ser.: Mater. Sci. Eng., 18, 022001 (2011).

[8]   K. Momma and F. Izumi, Z. Kristallogr., Proc., 1, 195 (2011).

[9]   K. Momma, T. Ikeda, A. A. Belik, and F. Izumi, Powder Diffr., 28, 184 (2013).

[10]   V. F. Sears, “International Tables for Crystallography,” Vol. C, 3rd ed., ed. by E. Prince, Kluwer, Dordrecht (2004), pp. 444–452.

[11]   K. Momma and F. Izumi, Commission on Crystallographic Computing, IUCr Newsletter, No. 7, 106 (2006).

[12]   F. Izumi and K. Momma, Solid State Phenom., 130, 15 (2007).

[13]   K. Momma and F. Izumi, J. Appl. Crystallogr., 41, 653 (2008).

[14]   K. Momma and F. Izumi, J. Appl. Crystallogr., 44, 1272 (2011).

[15]   F. Izumi, Rigaku J., 36, 18 (2005).

[16]   F. Izumi and R. A. Dilanian, Commission on Powder Diffraction, IUCr Newsletter, No. 32, 59 (2005).

[17]   F. Izumi, “Spectroscopy and Diffraction III,” Vol. 11: the 5th Series of Chemistry, Maruzen, Tokyo (2006), p. 220.

[18]   A. C. Larson and R. B. V. Dreele, “General Structure Analysis System (GSAS),” Report LAUR 86-748, Los Alamos National Laboratory, Los Alamos (2004).

[19]   J. Rodriguez-Carvajal, Phys. B (Amsterdam, Neth.), 192, 55 (1993).

[20]   J. Smart, K. Hock, and S. Csomor, “Cross-Platform GUI Programming with wxWidgets,” Prentice Hall (2005).

[21]   W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, “Numerical Recipes: the Art of Scientific Computing,” 3rd ed., Vol. 11: the 5th Series of Chemistry, Maruzen, Tokyo (2007), pp. 1142–1146.

[22]   B. Quentrec and C. Brot, J. Comput. Phys., 13, 430 (1973).

[23]   M. P. Allen and D. J. Tildesley, “Computer Simulation of Liquids,” Clarendon Press, Oxford (1987), p. 149.

[24]   M. F. Brigatti, A. Mottana, D. Malferrari, and G. Cibin, Am. Mineral., 92, 1395 (2007).

[25]   T. Balasubramanian, S. R. Jebas, S. Thamotharan, G. Rheinwald, and A. G. Lang, Acta Crystallogr., Sect. E: Struct. Rep. Online, 62, o290 (2006).

[26]   R. M. Hazen, A. Y. Au, and L. W. Finger, Am. Mineral., 71, 977 (1986).

[27]   I. Hassan, S. M. Antao, and J. B. Parise, Am. Mineral., 89, 359 (2004).

[28]   T. Nakagawa, K. Kihara, and K. Harada, Am. Mineral., 86, 1506 (2001).

[29]   M. R. Silva, V. M. Moreira, C. Cardoso, A. M. Beja, and J. A. R. Salvador, Acta Crystallogr., Sect. C: Cryst. Struct. Commun., 64, o217 (2008).

[30]   “International Tables for Crystallography,” Vol. A, 5th ed., ed. by Th. Hahn, Kluwer, Dordrecht (2005).

[31]   D. K. Swanson and R. C. Peterson, Can. Mineral., 18, 153 (1980).

[32]   W. H. Baur, Acta Crystallogr., Sect. B: Struct. Sci., 30, 1195 (1974).

[33]   K. Robinson, G. V. Gibbs, and P. H. Ribbe, Science (Washington, DC, U. S.), 172, 567 (1971).

[34]   R. Hoppe, Z. Kristallogr., 150, 23 (1979).

[35]   R. Hoppe, S. Voigt, H. Glaum, J. Kissel, H. P. Müller, and K. Bernet, J. Less-Common Met., 156, 105 (1989).

[36]   C. Ferraris, “Fundamentals of Crystallography,” 2nd ed., ed. by C. Giacovazzo, Oxford University Press, Oxford (2002), p. 526.

[37]   M. Nespolo, G. Ferraris, and H. Ohashi, Acta Crystallogr., Sect. B: Struct. Sci., 55, 902 (1999).

[38]   I. D. Brown and D. Altermatt, Acta Crystallogr., Sect. B: Struct. Sci., 41, 244 (1985).

[39]   N. E. Brese and M. O’Keeffe, Acta Crystallogr., Sect. B: Struct. Sci., 47, 192 (1991).

[40]   I. D. Brown, “The Chemical Bond in Inorganic Chemistry,” Oxford University Press, Oxford (2001).

[41]   P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, “WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties,” Technische Universität Wien, Wien (2001).

[42]   J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, and J. Akimitsu, Nature (London, U. K.), 410, 63 (2001).

[43]   S. Kumazawa, S. Yamamura, E. Nishibori, M. Takata, M. Sakata, F. Izumi, and Y. Ishii, J. Phys. Chem. Solids, 60, 1407 (1999).

[44]   P. Hartman, “Crystal Growth: An Introdution,” North-Holland Publishing Co., Amsterdam (1973), pp. 367–402.

[45]   W. R. Busing, K. O. Martin, and H. A. Levy, “A FORTRAN Crystallographic Function and Error Program,” Report ORNL-TM-306, Oak Ridge National Laboratory, Oak Ridge (1964).

[46]   L. M. Gelato and E. Parthé, J. Appl. Crystallogr., 20, 139 (1987).

[47]   F. Izumi, J. Crystallogr. Soc. Jpn., 44, 380 (2002).

[48]   V. G. Tsirelson, Acta Crystallogr., Sect. B: Struct. Sci., 58, 632 (2002).

[49]   K. Kihara, Eur. J. Mineral., 2, 63 (1990).

[50]   H. Arnold, “International Tables for Crystallography,” Vol. A, 5th ed., ed. by Th. Hahn, Kluwer, Dordrecht (2006), pp. 78–85.

[51]   N. V. Belov, N. N. Neronova, and T. S. Smirnova, Sov. Phys. Crystallogr., 2, 311 (1957).

[52]   W. Opechowski and R. Guccione, “Magnetism,” ed. by G. T. Rado and H. Shut, Vol. II, Part A, Academic Press, New York (1965), pp. 105–165.

[53]   O. Zhou and D. E. Cox, J. Phys. Chem. Solids, 53, 1373 (1992).

[54]   W. J. A. M. Peterse and J. H. Palm, Acta Crystallogr., 20, 147 (1966).

[55]    E. Prince, L. W. Finger, and J. H. Konnert, “International Tables for Crystallography,” Vol. C, 3rd ed., ed. by E. Prince, Kluwer, Dordrecht (2004), p. 695.

[56]   Y. Ohashi, “X-Ray Crystal Structure Analysis,” Syôkabô, Tokyo (2005), p. 103.

[57]   F. Izumi, “Spectroscopy and Diffraction III,” Vol. 11: the 5th Series of Chemistry, Maruzen, Tokyo (2006), p. 161.

[58]   H. Adachi, M. Tsukada, and C. Satoko, J. Phys. Soc. Jpn., 45, 875 (1978).

[59]   A. T. N’Diaye, S. Bleikamp, P. J. Feibelman, and T. Michely, Phys. Rev. Lett., 97, 215501 (2006).

[60]   K. Komatsu, T. Kuribayashi, A. Sano, E. Ohtani, and Y. Kudoh, Acta Crystallogr., Sect. E: Struct. Rep. Online, 62, i216 (2006).

[61]   A. Prakash, Acta Crystallogr., 22, 439 (1967).

[62]   M. N. Burnett and C. K. Johnson, “ORTEP-III: Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations,” Report ORNL-6895, Oak Ridge National Laboratory, Oak Ridge (1996).

[63]   R. H. Gao, Acta Crystallogr., Sect. E: Struct. Rep. Online, 66, m487 (2010).

[64]   K. Momma, T. Ikeda, K. Nishikubo, N. Takahashi, C. Honma, M. Takada, Y. Furukawa, T. Nagase, and Y. Kudoh, Nat. Commun., 2, 196 (2011).

[65]   Y. Tsujimoto, C. Tassel, N. Hayashi, T. Watanabe, H. Kageyama, K. Yoshimura, M. Takano, M. Ceretti, C. Ritter, and W. Paulus, Nature (London, U. K.), 450, 1062 (2007).

[66]   M. Rakiah, J. Refebvre, O. Hernandez, W. van Beek, and M. Serpelloni, J. Appl. Crystallogr., 37, 766 (2004).

[67]   R. M. Hazen, R. T. Downs, and C. T. Prewitt, “High-Temperature and High-Pressure Crystal Chemistry,” Vol. 41: Reviews in Mineralogy, Mineral. Soc. Am., Washington, D.C. (2000), Chap. 1.

[68]   M. Avdeev, E. N. Caspi, and S. Yakovlev, Acta Crystallogr., Sect. B: Struct. Sci., 63, 363 (2007).

[69]   A. Beran, E. Libowitzky, and T. Armbruster, Can. Mineral., 34, 803 (1996).

[70]   C. Giacovazzo, “Fundamentals of Crystallography,” 3rd ed., ed. by C. Giacovazzo, Oxford University Press, Oxford (2002), pp. 138–141.

[71]   Z.-Q. Liu, Q. Fang, W.-T. Yu, G. Xue, D.-X. Cao, and M.-H. Jiang, Acta Crystallogr., Sect. C: Cryst. Struct. Commun., 58, o445 (2002).

[72]   V. G. Tsirelson, M. Y. Antipin, R. G. Gerr, R. P. Ozerov, and Y. T. Struchkov, Phys. Status Solidi A, 87, 425 (1985).

[73]   C. Giacovazzo, “Fundamentals of Crystallography,” 2nd ed., ed. by C. Giacovazzo, Oxford University Press, Oxford (2002), p. 80.

[74]   D. F. Shriver and P. W. Atkins, “Inorganic Chemistry,” 3rd ed., Oxford University Press, Oxford (1999), p. 24 and p. 71.

[75]   B. K. Vainshtein, V. M. Fridkin, and V. L. Indenbom, “Structure of Crystals,” 3rd ed., Springer, Berlin (2000), p. 69.

[76]   A. F. Wells, “Structural Inorganic Chemistry,” 5th ed., Clarendon Press, Oxford (1984), p. 1288.

[77]   R. D. Shannon, Acta Crystallogr., Sect. A: Found. Crystallogr., 32, 751 (1976).

[78]   A. Bondi, J. Phys. Chem., 68, 441 (1964).

[79]   G. Sakane, H. Kawasaki, T. Oomori, M. Yamasaki, H. Adachi, and T. Shibahara, J. Cluster Sci., 13, 75 (2002).

[80]   L. Tong, D. M. Ho, N. J. Vogelaar, C. E. Schutt, and J. R. A. Pascal, J. Am. Chem. Soc., 119, 7291 (1997).

[81]   K. D. Schotte, U. Schotte, H. J. Bleif, and R. Papoular, Acta Crystallogr., Sect. A: Found. Crystallogr., 51, 739 (1995).

[82]   M. Murakami, K. Hirose, K. Kawamura, N. Sata, and Y. Ohishi, Science (Washington, DC, U. S.), 304, 855 (2004).

[83]   E. Passaglia, G. Artioli, A. Gualtieri, and R. Carnevali, Eur. J. Mineral, 7, 429 (1995).

[84]   M. C. J. M. Hughes and K. D. Crowley, Am. Mineral., 74, 870 (1989).

[85]   E. Parthé and L. M. Gelato, Acta Crystallogr., Sect. A: Found. Crystallogr., 40, 169 (1984).

[86]   K. Yvon, W. Jeitschko, and E. Parthé, J. Appl. Crystallogr., 10, 73 (1977).

[87]   A. Belsky, M. Hellenbrandt, V. L. Karen, and P. Luksch, Acta Crystallogr., Sect. B: Struct. Sci., B58, 364 (2002).

[88]   P. Lightfoot, S. Pei, J. D. Jorgensen, Y. Yamada, T. Matsumoto, F. Izumi, and Y. Kodama, Acta Crystallogr., Sect. C: Cryst. Struct. Commun., 47, 1143 (1991).

[89]   V. K. Pecharsky and P. Y. Zavalij, “Fundamentals of Powder Diffraction and Structural Characterization of Materials,” 2nd ed., Springer, New York (2009), pp. 447-450.

[90]   C. Giacovazzo, “Fundamentals of Crystallography,” 3rd ed., ed. by C. Giacovazzo, Oxford University Press, Oxford (2011), pp. 84–86.

[91]   K. Kato and F. Izumi, unpublished work (2008).

[92]   F. Izumi, Phys. C (Amsterdam, Neth.), 190, 35 (1991).

[93]   Z. Berant, R. Moreh, and S. Kahane, Phys. Lett. B, 69, 281 (1977).

[94]   D. Waasmaier and A. Kirfel, Acta Crystallogr., Sect. A: Found. Crystallogr., 51, 416 (1995).

[95]   C. T. Chantler, J. Phys. Chem. Ref. Data, 24, 71 (1995).

[96]   C. T. Chantler, J. Phys. Chem. Ref. Data, 29, 597 (2000).

[97]   G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr., 64, 112 (2008).

[98]   D. Kirzhnits, Sov. Phys. JETP, 5, 64 (1957).

[99]   R. T. Downs and M. Hall-Wallace, Am. Mineral., 88, 247 (2003).

[100]   S. R. Hall, F. H. Allen, and I. D. Brown, Acta Crystallogr., Sect. A: Found. Crystallogr., 47, 655 (1991).

[101]   L. J. Farrugia, J. Appl. Crystallogr., 45, 849 (2012).

[102]   F. H. Allen, Acta Crystallogr., Sect. B: Struct. Sci., 58, 380 (2002).

[103]   W. Smith and T. Forester, J. Mol. Graph., 14, 136 (1996).

[104]   J. Rehr and R. Albers, Phys. Rev. B: Condens. Matter Mater. Phys., 41, 8139 (1990).

[105]   J. Rehr and R. Albers, Rev. Mod. Phys., 72, 621 (2000).

[106]   H. Yoshida, “Molecular Modeling on Computers – A Guidebook of Molda –,” Science House, Tokyo (2000).

[107]   H. Berman, K. Henrick, and H. Nakamura, Nat. Struct. Biol., 10, 980 (2003).

[108]   F. Izumi and T. Ikeda, Mater. Sci. Forum, 321, 198 (2000).

[109]   A. Oganov and C. Glass, J. Chem. Phys., 214, 244704 (2006).

[110]   C. Glass, A. Oganov, and N. Hansen, Comp. Phys. Comm., 175, 713 (2006).

[111]   Y. Kowada, I. Tanaka, H. Nakamatsu, and M. Mizuno, “Hajimete no Denshi Jotai Keisan,” Sankyo Shuppan, Tokyo (1998).

[112]   K. Hirao and K. Kawamura, “Material Design Using Personal Computer,” Syôkabô, Tokyo (1994).

[113]   K. Kawamura, Jpn. Chem. Prog. Exchange Newsletter, 6, No. 4, 91 (1995).

[114]   J. D. Gale, J. Chem. Soc., Faraday Trans., 93, 692 (1997).

[115]   S. Kumazawa, Y. Kubota, M. Takata, M. Sakata, and Y. Ishibashi, J. Appl. Crystallogr., 26, 453 (1993).

[116]   K. Burger and W. Prandl, Acta Crystallogr., Sect. A: Found. Crystallogr., 55, 719 (1999).

[117]   H. Tanaka, M. Takata, E. Nishibori, K. Kato, T. Iishi, and M. Sakata, J. Appl. Crystallogr., 35, 282 (2002).

[118]   M. Sale and M. Avdeev, J. Appl. Crystallogr., 45, 1054 (2012).

[119]   L. Palatinus and G. Chapuis, J. Appl. Crystallogr., 40, 786 (2007).

[120]   G. Oszlányi and A. Sütő, Acta Crystallogr., Sect. A: Found. Crystallogr., 60, 134 (2004).

[121]   G. Oszlányi and A. Sütő, Acta Crystallogr., Sect. A: Found. Crystallogr., 61, 147 (2005).

[122]   G. Oszlányi and A. Sütő, Acta Crystallogr., Sect. A: Found. Crystallogr., 63, 156 (2006).

[123]   A. T. Brünger, “X-Plor Version 3.1: A System for X-Ray Crystallography and NMR,” Yale University Press, New Haven (1993).

[124]   M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter, 14, 2717 (2002).

[125]   S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Krystallogr., 220, 567 (2002).

[126]   M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 14, 1347 (1993).

[127]   B. M. Bode and M. S. Gordon, J. Mol. Graph. Mod., 16, 133 (1998).

[128]   Æ. Frisch, M. J. Frisch, and G. W. Trucks, “Gaussian 03 User’s Reference,” Gaussian, Inc., Pittsburgh (2003).

[129]   M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, “Gaussian 09 Revision A.1,” Gaussian Inc., Wallingford CT (2009).

[130]   G. Kresse and J. Furthmüller, Phys. Rev. B: Condens. Matter Mater. Phys., 54, 11169 (1996).

[131]   G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6, 15 (1996).

[132]   X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci., 25, 478 (2002).

[133]   A. Kokalj, J. Mol. Graph. Mod., 17, 176 (1999).

[134]   A. Kokalj, Comput. Mater. Sci., 28, 155 (2003).

[135]   P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter, 21, 395502 (2009).