# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T17:31:47+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 = 44 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
"1539159","5.245","","5.245","","5.245","","90","","90","","90","","144.29","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Y H2","","- H2 Y -","- H2 Y -","- H8 Y4 -","4","0.0208333","","Uhrich, D.L.","Measurement of the lattice constant in the dihydrides of Gd-Y alloys","Journal of Chemical Physics","1966","44","","2202","2203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9009872","12.09","","8.63","","14.49","","90","","97.5","","90","","1498.91","","","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","Dimethylammonium Copper Chloride","","- C2 H8 Cl3 Cu N -","- C2 H8 Cl3 Cu N -","- C16 H64 Cl24 Cu8 N8 -","8","1","","Willett, Roger D.","Crystal structure and optical properties of (CH3)2NH2CuCl3","Journal of Chemical Physics","1966","44","1","39","42","10.1063/1.1726475","","","","","","","","","","","","","","","","","","","","","has coordinates","202022","2020-10-21","18:00:00",""
"9009873","7.2069","","8.4978","","3.5639","","90","","97.6","","90","","216.346","","","","5","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Cl2 Co H4 O2 -","- Cl2 Co H4 O2 -","- Cl4 Co2 H8 O4 -","2","0.25","","Morosin, B.","Lattice parameters between 5 and 298 K and crystal structure at 5 K of cobalt chloride dihydrate Sample: at T = 5 K","Journal of Chemical Physics","1966","44","","252","257","10.1063/1.1726454","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009874","7.2789","","8.5533","","3.5686","","90","","97.58","","90","","220.235","","","","298","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Cl2 Co H4 O2 -","- Cl2 Co H4 O2 -","- Cl4 Co2 H8 O4 -","2","0.25","","Morosin, B.","Lattice parameters between 5 and 298 K and crystal structure at 5 K of cobalt chloride dihydrate Sample: at T = 298 K","Journal of Chemical Physics","1966","44","","252","257","10.1063/1.1726454","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009875","8.15","","8.18","","6.35","","90","","101.083","","90","","415.44","","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C2 H10 Cu O8 -","- C2 H10 Cu O8 -","- C4 H20 Cu2 O16 -","2","0.5","","Okada, K.; Kay, M. I.; Cromer, D. T.; Almodovar, I.","Crystal structure by neutron diffraction and the antiferroelectric phase transition in copper formate tetrahydrate","Journal of Chemical Physics","1966","44","","1648","1653","10.1063/1.1726904","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9009876","10.032","","10.032","","10.032","","90","","90","","90","","1009.63","","","","","","","","","","","","","3","I a -3","-I 2b 2c 3","206","","","","- F6 O2 Pt -","- F6 O1.99998 Pt -","- F48 O15.9998 Pt8 -","8","0.166667","","Ibers, J. A.; Hamilton, W. C.","Crystal structure of O2PtF6: A neutron-diffraction study","Journal of Chemical Physics","1966","44","","1748","1752","10.1063/1.1726934","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009877","10.541","","4.646","","9.324","","90","","100.43","","90","","449.084","","","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","Ludlamite","- Fe3 H8 O12 P2 -","- Fe3 H8 O12 P2 -","- Fe6 H16 O24 P4 -","2","0.5","","Abrahams, S. C.; Bernstein, J. L.","Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K Sample: T = 298 K","Journal of Chemical Physics","1966","44","","2223","2229","10.1063/1.1727026","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009878","10.541","","4.638","","9.285","","90","","100.728","","90","","446.002","","","","4.2","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","Ludlamite","- Fe3 H8 O12 P2 -","- Fe3 H8 O12 P2 -","- Fe6 H16 O24 P4 -","2","0.5","","Abrahams, S. C.","Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K Sample: T = 4.2 K","Journal of Chemical Physics","1966","44","","2230","2237","10.1063/1.1727027","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009879","8.395","","8.395","","8.395","","90","","90","","90","","591.646","","","","","","","","","","","","Synthetic","4","F m -3 m","-F 4 2 3","225","","","Cryptohalite","- F6 H8 N2 Si -","- F6 H7.99992 N2 Si -","- F24 H31.9997 N8 Si4 -","4","0.0208333","","Schlemper, E. O.; Hamilton, W. C.; Rush, J. J.","Structure of cubic ammonium fluosilicate: Neutron-diffraction and neutron-inelastic-scattering studies","Journal of Chemical Physics","1966","44","","2499","2505","10.1063/1.1727071","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009880","2.8003","","2.8003","","14.216","","90","","90","","120","","96.542","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Al Li O2 -","- Al Li O2 -","- Al3 Li3 O6 -","3","0.0833333","","Marezio, M.; Remeika, J. P.","High-pressure synthesis and crystal structure of alpha-LiAlO2","Journal of Chemical Physics","1966","44","","3143","3144","10.1063/1.1727203","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009881","4.1961","","4.1961","","6.5112","","90","","90","","90","","114.644","","","","","","","","","","synthesized at 15 kbar and 950 C","synthesized at 15 kbar","","3","I -4 2 d","I -4 2bw","122","","","","- B Li O2 -","- B Li O2 -","- B4 Li4 O8 -","4","0.25","","Marezio, M.; Remeika, J. P.","Polymorphism of LiMO2 compounds and high-pressure single-crystal synthesis of LiBO2 Note: this is the gamma phase, synthesized at 15 kbar and 950 C","Journal of Chemical Physics","1966","44","","3348","3353","10.1063/1.1727236","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:25:14",""
"9009882","7.782","","10.636","","5.993","","90","","90","","90","","496.037","","","","298","","","","","","","","Synthetic","4","P n a m","-P 2c 2n","62","","","Mascagnite","- H8 N2 O4 S -","- H8 N2 O4 S -","- H32 N8 O16 S4 -","4","0.5","","Schlemper, E. O.; Hamilton, W. C.","Neutron-diffraction study of the structures of ferroelectric and paraelectric ammonium sulfate Note: paraelectric, T = 298 K Locality: synthetic","Journal of Chemical Physics","1966","44","","4498","4509","10.1063/1.1726666","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:25:14",""
"9009883","7.837","","10.61","","5.967","","90","","90","","90","","496.159","","","","180","","","","","","","","Synthetic","4","P n a 21","P 2c -2n","33","","","Mascagnite","- H8 N2 O4 S -","- H8 N2 O4 S -","- H32 N8 O16 S4 -","4","1","","Schlemper, E. O.; Hamilton, W. C.","Neutron-diffraction study of the structures of ferroelectric and paraelectric ammonium sulfate Note: ferroelectric, T = 180 K Locality: synthetic","Journal of Chemical Physics","1966","44","","4498","4509","10.1063/1.1726666","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:25:16",""
"9017497","12.09","","8.63","","14.49","","90","","97.5","","90","","1498.91","","","","","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C2 Cl3 Cu N -","- C2 Cl3 Cu N -","- C16 Cl24 Cu8 N8 -","8","1","","Willett, R. D.","Crystal structure and optical properties of (CH3)2NH2CuCl3","Journal of Chemical Physics","1966","44","","39","42","","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:56",""