# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T18:38:09+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 = 59 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
"1523950","9.14986","","12.209","","6.58353","","90","","90","","90","","735.45","","","","","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Ni (I O3)2 (H2 O)2","","- H4 I2 Ni O8 -","- H4 I2 Ni O8 -","- H16 I8 Ni4 O32 -","4","0.5","","Abrahams, S.C.; Verschoor, G.C.; Bernstein, J.L.; Elemans, J.B.A.A.","Paramagnetic Ni (I O3)2 * 2(H2 O). Crystal structure of the transition-metal iodates. I","Journal of Chemical Physics","1973","59","","2007","2018","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1525072","6.443","","6.288","","8.312","","90","","90","","90","","336.749","","","","","","","","","","","","","3","C m c m","-C 2c 2","63","","Xe F2 O2","","- F2 O2 Xe -","- F2 O2 Xe -","- F8 O8 Xe4 -","4","0.25","","Peterson, S.W.; Willett, R.D.; Huston, J.L.","Symmetrie and structure of Xe O2 F2 by neutron diffraction","Journal of Chemical Physics","1973","59","","453","459","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9009886","5.34741","","5.34741","","10.47429","","90","","90","","90","","299.51","","","","","","","","","","","","Synthetic sample","3","I -4 2 d","I -4 2bw","122","","","Gallite","- Cu Ga S2 -","- Cu Ga S2 -","- Cu4 Ga4 S8 -","4","0.25","","Abrahams, S. C.; Bernstein, J. L.","Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites","Journal of Chemical Physics","1973","59","","5415","5420","10.1063/1.1679891","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9009887","5.52279","","5.52279","","11.13295","","90","","90","","90","","339.568","","","","","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","Roquesite","- Cu In S2 -","- Cu In S2 -","- Cu4 In4 S8 -","4","0.25","","Abrahams, S. C.; Bernstein, J. L.","Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites Note: Synthetic sample","Journal of Chemical Physics","1973","59","","5415","5420","10.1063/1.1679891","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""