# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-30T16:55:32+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 'Journal of Chemical Physics') AND volume = 3 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
"1010325","3.31","","4.38","","10.5","","90","","90","","90","","152.2","","","","","","","","","","","","","1","B m a b","-B 2ab 2","64","","Phosphorus - black","","- P -","- P -","- P8 -","8","","","Hultgren, R; Gingrich, N S; Warren, B E","The Atomic Distribution in Red and Black Phosphorus and the Crystal Structure of Black Phosphorus","Journal of Chemical Physics","1935","3","","351","355","10.1063/1.1749671","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1010517","15.841","0.02","15.841","0.02","18.005","0.02","90","","90","","90","","4518.1","","","","","","","","","","","","","5","I 4/m m m","-I 4 2","139","","Potassium hexachlorothallate dihydrate","","- Cl6 H4 K3 O2 Tl -","- Cl6 H4 K3 O2 Tl -","- Cl84 H56 K42 O28 Tl14 -","14","0.4375","","Hoard, J L; Goldstein, L","The Structure of Potassium Hexachlorothalliate Dihydrate","Journal of Chemical Physics","1935","3","","645","649","10.1063/1.1749568","","","","","","","","","","","","","","","","","","","","","has coordinates","186639","2020-10-21","18:00:00",""
"1010518","16.95","","16.95","","19.45","","90","","90","","90","","5588","","","","","","","","","","","","","5","I 4/m m m","-I 4 2","139","","Rubidium hexabromothallate 1.143-hydrate","","- Br6 H2.286 O1.143 Rb3 Tl -","- Br6 H2.28571 O1.14286 Rb3 Tl -","- Br84 H32 O16 Rb42 Tl14 -","14","0.4375","","Hoard, J L; Goldstein, L","The Structure of Potassium Hexachlorothalliate Dihydrate","Journal of Chemical Physics","1935","3","","645","649","10.1063/1.1749568","","","","","","","","","","","","","","","","","","","","","has coordinates","186639","2020-10-21","18:00:00",""
"1010844","7.37","","7.37","","8.91","","90","","90","","120","","419.1","","","","","","","","","","","","","3","","","","","Tricaesium diarsenic chloride","","- As2 Cl9 Cs3 -","","","1","","","Hoard, J L; Goldstein, L","The structure of Caesium Enneachlordiarsenite","Journal of Chemical Physics","1935","3","","117","122","10.1063/1.1749606","","","","","","","","","","","","","","","","","","","","","","120071","2020-10-21","18:00:00",""
"1010847","20.3","0.06","6.76","0.03","13.53","0.05","90","","118.3","","90","","1634.8","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Samarium(II) sulfate octahydrate","","- H16 O12 S Sm -","","","4","0.5","","Zachariasen, W H","Note on the Crystal Lattice of Samarium Sulphate Octo-Hydrate","Journal of Chemical Physics","1935","3","","197","198","","","","","","","","","","","","","","","","","","","","","","","130149","2020-10-21","18:00:00",""
"1010869","9.58","","9.58","","9.58","","83.8","","83.8","","83.8","","864.8","","","","","","","","","","","","","3","R -3 c RS","","167","","Caesium nonachlorodithallate","","- Cl9 Cs3 Tl2 -","- Cl9 Cs3 Tl2 -","- Cl18 Cs6 Tl4 -","2","","","Hoard, J L; Goldstein, L","The Crystal Structure of Cesium Enneachlordithalliate, Cs~3~ Tl~2~ Cl~9~","Journal of Chemical Physics","1935","3","","199","202","10.1063/1.1749633","","","","","","","","","","","","","","","","","","","","","has coordinates","277832","2022-09-14","15:07:16",""
"1011025","4.59","","4.59","","7.52","","90","","90","","120","","137.2","","","","","","","","","","","","","2","P 63 m c S","","186","","Silver iodide","Iodargyrite","- Ag I -","- Ag I -","- Ag2 I2 -","2","","","Helmholz, L","The Crystal Structure of Hexagonal Silver Iodide","Journal of Chemical Physics","1935","3","","740","747","10.1063/1.1749584","","","","","","","","","","","","","","","","","","","","","has coordinates","120071","2020-10-21","18:00:00",""
"1011026","3.87","","12.51","","3.06","","90","","90","","90","","148.1","","","","","","","","","","","","from Eiserfeld, Westerwald, Germany","3","A m a m","-A 2 2a","63","","Iron(III) oxide hydroxide","Lepidocrocite","- Fe H O2 -","- Fe H2 O2 -","- Fe4 H8 O8 -","4","0.25","","Ewing, F J","The Crystal Structure of Lepidocrocite","Journal of Chemical Physics","1935","3","","420","424","10.1063/1.1749692","","","","","","","","","","","","","","","","","","","","","has coordinates","303120","2025-10-31","16:25:08",""
"1011027","4.4","","9.39","","2.84","","90","","90","","90","","117.3","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Aluminium oxide hydroxide","Diaspore","- Al H O2 -","- Al H O2 -","- Al4 H4 O8 -","4","0.5","","Ewing, F J","The Crystal Structure of Diaspore","Journal of Chemical Physics","1935","3","","203","207","10.1063/1.1749634","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1011160","10.48","","12.92","","24.54999","","90","","90","","90","","3324.1","","","","","","","","","","","","synthetic","1","F d d d :1","F 2 2 -1d","70","Sulfur","Octasulfur - $-alpha","Sulfur","- S8 -","- S8 -","- S128 -","16","0.5","","Warren, B E; Burwell, J T","The structure of rhombic sulphur","Journal of Chemical Physics","1935","3","","6","8","10.1063/1.1749557","","","","","","","","","","","","","","","","","","","","","has coordinates","301772","2025-08-18","12:31:57",""
"1538299","3.316","","10.52","","4.389","","90","","90","","90","","153.107","","","","","","","","","","","","","1","C m c a","-C 2ac 2","64","","","","- P -","- P -","- P8 -","8","","","Hubtgren, R.; Gingrich, N.S.; Warren, B.E.","The atomic distribution in red and black phosphorus and the crystal structure of black phosphorus","Journal of Chemical Physics","1935","3","","351","351","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"9012427","3.5168","","3.5168","","3.5168","","90","","90","","90","","43.495","","","","298.15","","","","","","","","Synthetic","1","F m -3 m","-F 4 2 3","225","","","Nickel","- Ni -","- Ni -","- Ni4 -","4","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25C Note: latice parameter is average of four samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012428","4.0413","","4.0413","","4.0413","","90","","90","","90","","66.003","","","","298.15","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","Aluminum","- Al -","- Al -","- Al4 -","4","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Locality: synthetic Sample: at T = 25 C Note: lattice parameter is average of two samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","293656","2024-08-03","07:57:21",""
"9012430","4.0704","","4.0704","","4.0704","","90","","90","","90","","67.439","","","","298.15","","","","","","","","Synthetic","1","F m -3 m","-F 4 2 3","225","","","Gold","- Au -","- Au -","- Au4 -","4","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of 1 sample","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012431","4.0778","","4.0778","","4.0778","","90","","90","","90","","67.808","","","","298.15","","","","","","","","Synthetic","1","F m -3 m","-F 4 2 3","225","","","Silver","- Ag -","- Ag -","- Ag4 -","4","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of 1 sample","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012432","3.141","","3.141","","3.141","","90","","90","","90","","30.989","","","","298.15","","","","","","","","Synthetic","1","I m -3 m","-I 4 2 3","229","","","Molybdenum","- Mo -","- Mo -","- Mo2 -","2","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of two samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012433","3.1583","","3.1583","","3.1583","","90","","90","","90","","31.504","","","","298.15","","","","","","","","Synthetic","1","I m -3 m","-I 4 2 3","229","","","Tungsten","- W -","- W -","- W2 -","2","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: sample 1","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012434","3.203","","3.203","","5.2002","","90","","90","","120","","46.202","","","","298.15","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Magnesium","","Magnesium","- Mg -","- Mg -","- Mg2 -","2","0.0833333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of four samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012435","2.6594","","2.6594","","4.9368","","90","","90","","120","","30.237","","","","298.15","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","","","Zinc","- Zn -","- Zn -","- Zn2 -","2","0.0833333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of three samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012436","2.9731","","2.9731","","5.6069","","90","","90","","120","","42.921","","","","298.15","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","","","Cadmium","- Cd -","- Cd -","- Cd2 -","2","0.0833333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of two samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9012437","4.5372","","4.5372","","11.8381","","90","","90","","120","","211.052","","","","298.15","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Bismuth","Bismuth","Bismuth","- Bi -","- Bi -","- Bi2 -","2","0.0833333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of three samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","296114","2024-11-26","14:08:45",""
"9013463","2.8604","","2.8604","","2.8604","","90","","90","","90","","23.403","","","","298.15","","","","","","","","Synthetic","1","I m -3 m","-I 4 2 3","229","Iron","","Iron","- Fe -","- Fe -","- Fe2 -","2","0.0208333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25C Note: lattice parameter is average of four samples","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9013464","4.2995","","4.2995","","11.2515","","90","","90","","120","","180.126","","","","298.15","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Antimony","","Antimony","- Sb -","- Sb -","- Sb2 -","2","0.0833333","","Jette, E. R.; Foote, F.","Precision determination of lattice constants Sample: at T = 25C Note: sample 1","Journal of Chemical Physics","1935","3","","605","616","10.1063/1.1749562","","","","","","","","","","","","","","","","","","","","","has coordinates","301881","2025-08-23","00:12:09",""