# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-20T02:45:23+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 'Physics and Chemistry of Minerals') AND volume = 16 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
"9005867","10.1073","","10.1073","","10.1073","","90","","90","","90","","1032.54","","","","","","","","","","","","Synthetic","4","P 21 3","P 2ac 2ab 3","198","","","Langbeinite","- K2 Mn2 O12 S3 -","- K2 Mn2 O12 S3 -","- K8 Mn8 O48 S12 -","4","0.333333","","Oelkrug, H.; Bruckel, T.; Hohlwein, D.; Hoser, A.; Prandl, W.","The magnetic structure of the langbeinite K2Mn2(SO4)3","Physics and Chemistry of Minerals","1988","16","","246","249","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005868","10.0443","","10.0735","","10.0036","","90","","90","","90","","1012.18","","","","4.2","","","","","","","","Synthetic","4","P 21 21 21","P 2ac 2ab","19","","","Langbeinite","- K2 Mn2 O12 S3 -","- K2 Mn2 O12 S3 -","- K8 Mn8 O48 S12 -","4","1","","Oelkrug, H.; Bruckel, T.; Hohlwein, D.; Hoser, A.; Prandl, W.","The magnetic structure of the langbeinite K2Mn2(SO4)3 Sample at T = 4.2 K Note, there is something wrong with this dataset.","Physics and Chemistry of Minerals","1988","16","","246","249","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005869","4.7786","","4.9293","","6.9003","","90","","90","","90","","162.538","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","Bridgmanite","- Mg O3 Si -","- Mg O3 Si -","- Mg4 O12 Si4 -","4","0.5","","Ross, N. L.; Hazen, R. M.","Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K Sample: Crystal 1","Physics and Chemistry of Minerals","1989","16","","415","420","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005870","4.7747","","4.9319","","6.8987","","90","","90","","90","","162.453","","","","","","","","","","","","Synthetic","3","P b n m","-P 2c 2ab","62","","","Bridgmanite","- Mg O3 Si -","- Mg O3 Si -","- Mg4 O12 Si4 -","4","0.5","","Ross, N. L.; Hazen, R. M.","Single crystal X-ray diffraction study of MgSiO3 perovskite from 77 to 400 K Sample: Crystal 2","Physics and Chemistry of Minerals","1989","16","","415","420","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005871","13.0387","","8.8204","","5.864","","90","","90.266","","90","","674.391","","","","295","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","1","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 295 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005872","13.0398","","8.8217","","5.8644","","90","","90.244","","90","","674.595","","","","320","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","1","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 320 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005873","13.0466","","8.8268","","5.8647","","90","","90.124","","90","","675.376","","","","340","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","1","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 340 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005874","13.0497","","8.8291","","5.8652","","90","","90.029","","90","","675.771","","","","360","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","1","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 360 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005875","13.0533","","8.8345","","5.8674","","90","","90","","90","","676.625","","","","380","","","","","","","","","5","P n a m","-P 2c 2n","62","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","0.5","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 380 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005876","13.0531","","8.8344","","5.8692","","90","","90","","90","","676.814","","","","400","","","","","","","","","5","P n a m","-P 2c 2n","62","","","Ilvaite","- Ca Fe3 H O9 Si2 -","- Ca Fe3 H O9 Si2 -","- Ca4 Fe12 H4 O36 Si8 -","4","0.5","","Ghose, S.; Tsukimura, K.; Hatch, D. M.","Phase transitions in ilvaite, a mixed-valence iron silicate II. A single-crystal X-ray diffraction study and Landau theory of the monoclinic to orthorhombic phase transition induced by charge delocalization Sample: T = 400 K","Physics and Chemistry of Minerals","1989","16","","483","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9005877","10.2643","","10.2643","","10.2643","","90","","90","","90","","1081.4","","","","440","","","","","","","","","4","P 21 3","","","","","Langbeinite","- Cd2 K2 O12 S3 -","- Cd2 K2 O12 S3 -","- Cd8 K8 O48 S12 -","4","0.333333","","Percival, M. J. L.; Schmahl, W. W.; Salje, E.","Structure of cobalt doped K2Cd2(SO4)3 langbeinite at three temperatures above the P2_13-P2_12_12_1 phase transition, and a new trigger mechanism for the ferroelastic transformation Sample: T = 440 K","Physics and Chemistry of Minerals","1989","16","","569","575","10.1007/BF00202213","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005878","10.285","","10.285","","10.285","","90","","90","","90","","1087.96","","","","540","","","","","","","","","4","P 21 3","","","","","Langbeinite","- Cd2 K2 O12 S3 -","- Cd2 K2 O12 S3 -","- Cd8 K8 O48 S12 -","4","0.333333","","Percival, M. J. L.; Schmahl, W. W.; Salje, E.","Structure of cobalt doped K2Cd2(SO4)3 langbeinite at three temperatures above the P2_13-P2_12_12_1 phase transition, and a new trigger mechanism for the ferroelastic transformation Sample: T = 540 K","Physics and Chemistry of Minerals","1989","16","","569","575","10.1007/BF00202213","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005879","10.3043","","10.3043","","10.3043","","90","","90","","90","","1094.1","","","","640","","","","","","","","","4","P 21 3","","","","","Langbeinite","- Cd2 K2 O12 S3 -","- Cd2 K2 O12 S3 -","- Cd8 K8 O48 S12 -","4","0.333333","","Percival, M. J. L.; Schmahl, W. W.; Salje, E.","Structure of cobalt doped K2Cd2(SO4)3 langbeinite at three temperatures above the P2_13-P2_12_12_1 phase transition, and a new trigger mechanism for the ferroelastic transformation Sample: T = 640 K","Physics and Chemistry of Minerals","1989","16","","569","575","10.1007/BF00202213","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005880","5.1048","","5.3046","","7.418","","90","","90","","90","","200.871","","","","","","","","4500000","","","","","3","P b n m","-P 2c 2ab","62","","","","- Mn O3 Ti -","- Mn O3 Ti -","- Mn4 O12 Ti4 -","4","0.5","","Ross, N. L.; Ko, J.; Prewitt, C. T.","A new phase transition in MnTiO3: LiNbO3-perovskite structure Sample: P = 4.5 GPa","Physics and Chemistry of Minerals","1989","16","","621","629","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005881","5.2114","","5.2608","","7.4263","","90","","90","","90","","203.6","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Cd Ge O3 -","- Cd Ge O3 -","- Cd4 Ge4 O12 -","4","0.5","","Susaki, J.","CdGeO3-phase transformations at high pressure and temperature and structural refinement of the perovskite polymorph","Physics and Chemistry of Minerals","1989","16","","634","641","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""
"9005882","9.68","","8.83","","5.3","","90","","107.3","","90","","432.52","","","","14","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","Aegirine","- Fe0.992 Na0.978 O6 Si1.96 -","- Fe0.992 Na0.978 O6 Si1.96 -","- Fe3.968 Na3.912 O24 Si7.84 -","4","0.5","","Ballet, O.; Coey, J. M. D.; Fillion, G.; Ghose, A.; Hewat, A. W.; Regnard, J. R.","Magnetic order in acmite; NaFeSi2O6 Sample: T = 14 K","Physics and Chemistry of Minerals","1989","16","","672","677","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:43",""