# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-22T08:55:01+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Scientific Reports') AND volume = 6 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1545048","5.6865","0.0004","11.515","0.002","8.2545","0.0007","90","","90","","90","","540.51","0.11","","","","","","","","","","","","4","I m m a","-I 2b 2","74","hydrous wadsleyite","","hydrous wadsleyite","- H0.162 Mg1.8965 O4 Si1.001 -","- H2 Mg1.8965 O4 Si1.001 -","- H16 Mg15.172 O32 Si8.008 -","8","0.5","","Purevjav, N.; Okuchi, T.; Tomioka, N.; Wang, X.; Hoffmann, C.","Quantitative analysis of hydrogen sites and occupancy in deep mantle hydrous wadsleyite using single crystal neutron diffraction : Sample at 295 K","Scientific Reports","2016","6","","34988","-","","","","","","","","","","","","","","","","","","","","","","has coordinates","190551","2020-10-21","18:00:00",""
"1545547","7.7299","0.0002","7.7299","0.0002","5.6587","0.0002","90","","90","","90","","338.115","0.017","","","","","","","","","","","","2","P -4 21 c","P -4 2n","114","","","","- Bi2 O3 -","- Bi2 O3 -","- Bi8 O12 -","4","0.5","","Perez-Mezcua, Dulce; Bretos, Inigo; Jimenez, Ricardo; Ricote, Jesus; Jimenez-Rioboo, Rafael J.; Goncalves da Silva, Cosmelina; Chateigner, Daniel; Fuentes-Cobas, Luis; Sirera, Rafael; Calzada, Lourdes M.","Photochemical solution processing of films of metastable phases for flexible devices: the beta-Bi2O3 polymorph","Scientific Reports","2016","6","","39561","39561","10.1038/srep39561","","","","","","","","","","","","","","","","","","","","","has coordinates","194195","2020-10-21","18:00:00",""
"1547276","9.696","0.002","2.8947","0.0006","11.428","0.003","90","","101.69","0.02","90","","314.1","0.13","","","293","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Fe7 O9 -","- Fe7 O9 -","- Fe14 O18 -","2","0.25","","Ryosuke Sinmyo; Elena Bykova; Sergey V. Ovsyannikov; Catherine McCammon; Ilya Kupenko; Leyla Ismailova; Leonid Dubrovinsky","Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure","Scientific Reports","2016","6","","32852","","10.1038/srep32852","","x-ray","0.71069","MoKα","","0.0345","0.0339","","","0.0898","0.0907","","","","","","1.187","","","","has coordinates","201108","2020-10-21","18:00:00",""
"1547277","9.6901","0.0012","2.8943","0.0005","11.4397","0.0014","90","","102.045","0.014","90","","313.77","0.08","","","293","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- Fe5.94 Mg1.06 O9 -","- Fe5.94 Mg1.064 O9 -","- Fe11.88 Mg2.128 O18 -","2","0.25","","Ryosuke Sinmyo; Elena Bykova; Sergey V. Ovsyannikov; Catherine McCammon; Ilya Kupenko; Leyla Ismailova; Leonid Dubrovinsky","Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure","Scientific Reports","2016","6","","32852","","10.1038/srep32852","","x-ray","0.71069","MoKα","","0.0508","0.0427","","","0.1178","0.1229","","","","","","1.194","","","","has coordinates","201109","2020-10-21","18:00:00",""
"1548453","8.81155","0.00006","12.58714","0.00009","8.55975","0.00006","90","","90","","90","","949.381","0.011","","","10","","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C H0.378 D5.622 I3 N Pb -","- C H0.378 D5.622 I3 N Pb -","- C4 H1.512 D22.488 I12 N4 Pb4 -","4","0.5","","P. S. Whitfield; N. Herron; W. E. Guise; K. Page; Y. Q. Cheng; I. Milas; M. K. Crawford","Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide","Scientific Reports","2016","6","","35685","","10.1038/srep35685","powder diffraction","neutron","","","","","","","","","","","","","","","2.71","","","","has coordinates","204239","2020-10-21","18:00:00",""
"1548467","8.79948","0.00006","8.79948","0.00006","12.6882","0.0001","90","","90","","90","","982.458","0.012","","","190","","","","","","","","","6","I 4/m c m","-I 4 2c","140","","","","- C H0.378 D5.622 I3 N Pb -","- C H0.384 D5.616 I3 N Pb -","- C4 H1.536 D22.464 I12 N4 Pb4 -","4","0.125","","P. S. Whitfield; N. Herron; W. E. Guise; K. Page; Y. Q. Cheng; I. Milas; M. K. Crawford","Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide","Scientific Reports","2016","6","","35685","","10.1038/srep35685","powder diffraction","neutron","","","","","","","","","","","","","","","2.52","","","","has coordinates","204284","2020-10-21","18:00:00",""
"1548468","6.30649","0.00003","6.30649","0.00003","6.30649","0.00003","90","","90","","90","","250.821","0.002","","","350","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","","","- C H0.378 D5.622 I3 N Pb -","- C0.498 H0.192 D2.808 I1.5 N0.498 Pb0.499 -","- C0.996 H0.384 D5.616 I3 N0.996 Pb0.998 -","2","0.0416667","","P. S. Whitfield; N. Herron; W. E. Guise; K. Page; Y. Q. Cheng; I. Milas; M. K. Crawford","Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide","Scientific Reports","2016","6","","35685","","10.1038/srep35685","powder diffraction","neutron","","","","","","","","","","","","","","","1.97","","","","has coordinates","204285","2020-10-21","18:00:00",""
"1548484","6.613","0.005","25.081","0.019","30.74","0.02","90","","90","","90","","5099","6","293","2","93.15","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C49 H36 F6 Mn2 N4 O10 S2 -","- C49 H36 F6 Mn2 N4 O10 S2 -","- C196 H144 F24 Mn8 N16 O40 S8 -","4","1","","Ahmed Fetoh; Goulven Cosquer; Masakazu Morimoto; Masahiro Irie; Ola El-Gammal; Gaber Abu El-Reash; Brian K. Breedlove; Masahiro Yamashita","Photo-activation of Single Molecule Magnet Behavior in a Manganese-based Complex","Scientific Reports","2016","6","","23785","","10.1038/srep23785","","","0.710747","MoKα","","0.4995","0.3013","","","0.5092","0.6549","","","","","","1.188","","","","has coordinates","204354","2020-10-21","18:00:00",""
"1548485","6.5329","0.0008","26.757","0.004","30.62","0.004","90","","90","","90","","5352.4","1.2","93.15","","93.15","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C53 H52 F6 Mn2 N4 O12 S2 -","- C53 H52 F6 Mn2 N4 O12 S2 -","- C212 H208 F24 Mn8 N16 O48 S8 -","4","1","","Ahmed Fetoh; Goulven Cosquer; Masakazu Morimoto; Masahiro Irie; Ola El-Gammal; Gaber Abu El-Reash; Brian K. Breedlove; Masahiro Yamashita","Photo-activation of Single Molecule Magnet Behavior in a Manganese-based Complex","Scientific Reports","2016","6","","23785","","10.1038/srep23785","","","0.710747","MoKα","","0.1261","0.0745","","","0.0945","0.1158","","","","","","1.037","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1566650","6.245","0.0006","6.242","0.0006","5.77577","0.00009","90","","90","","90","","225.15","0.03","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","ice XV","","","- D2 O -","- D2 O -","- D20 O10 -","10","1.25","","Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.","Partially ordered state of ice XV","Scientific Reports","2016","6","","28920","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273844","2022-03-20","08:04:13",""
"1566660","6.2446","0.00006","6.2446","0.00006","5.76203","0.0001","90","","90","","90","","224.691","0.005","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","ice VI","","","- D2 O -","- D2 O -","- D20 O10 -","10","0.625","","Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.","Partially ordered state of ice XV","Scientific Reports","2016","6","","28920","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273856","2022-03-21","04:53:10",""