# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-08-30T17:35:29+02:00
# 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 'J. Phys. Chem. B') AND volume = 110 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
"1528391","5.6314","","8.6226","","6.2439","","90","","90","","90","","303.187","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","Li Mg (V O4)","","- Li Mg O4 V -","- Li Mg O4 V -","- Li4 Mg4 O16 V4 -","4","0.25","","Capsoni, D.; Galinetto, P.; Bini, M.; Mustarelli, P.; Belotti, F.; Massarotti, V.","Cation distribution in Li Mg V O4 and Li Zn V O4: structural and spectroscopic study","J. Phys. Chem. B","2006","110","","5409","5415","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528392","14.1857","","14.1857","","9.4879","","90","","90","","120","","1653.49","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Li Zn V O4","","- Li1.048 O4 V0.974 Zn0.982 -","- Li1.048 O4 V0.974 Zn0.982 -","- Li18.864 O72 V17.532 Zn17.676 -","18","1","","Capsoni, D.; Bini, M.; Massarotti, V.; Mustarelli, P.; Belotti, F.; Galinetto, P.","Cation distribution in Li Mg V O4 and Li Zn V O4: structural and spectroscopic study","J. Phys. Chem. B","2006","110","","5409","5415","","","","","","","","","","","","","","","","","","","","","","has coordinates","150555","2020-10-21","18:00:00",""
"1528557","6.538","","7.756","","9.131","","96.17","","107.23","","101.4","","426.647","","","","","","","","","","","","","3","P -1","-P 1","2","","Al V O4","","- Al O4 V -","- Al O4 V -","- Al6 O24 V6 -","6","3","","Hansen, M.R.; Madsen, G.K.H.; Jakobsen, H.J.; Skibsted, J.","Evaluation of 27.Al and 51.V electric field gradients and the crystal structure for aluminum orthovanadate (Al V O4) by density functional theory calculations","J. Phys. Chem. B","2006","110","","5975","5983","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""