# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-14T03:57:38+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 Physical Chemistry B') AND volume = 106 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
"1531065","17.983","","17.966","","14.625","","90","","114.31","","90","","4306.12","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ca8.66 (Al17.32 Si46.68 O128) (H2 O)37.12","","- Al17.32 Ca5.376 O165.12 Si46.68 -","- Al17.32 Ca5.376 O165.12 Si46.68 -","- Al17.32 Ca5.376 O165.12 Si46.68 -","1","0.125","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Zanardi, S.; Vezzalini, G.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta","J. Phys. Chem. B","2002","106","","10277","10284","","","","","","","","","","","","","","","","","","","","","","has coordinates","156385","2020-10-21","18:00:00",""
"1531066","12.634","","12.634","","26.608","","90","","90","","90","","4247.12","","","","","","","","","","","","","6","P 41 2 2","P 4w 2c","91","","Ca4.84 Mg0.64 (Al10.96 Si53.04 O128) (H2 O)33.36","","- Al10.96 Ca4.84 H66.72 Mg0.64 O161.36 Si53.04 -","- Al10.96 Ca4 Mg0.64 O161.36 Si53.04 -","- Al10.96 Ca4 Mg0.64 O161.36 Si53.04 -","1","0.125","","Alberti, A.; Zanardi, S.; Cruciani, G.; Galli, E.; Quartieri, S.; Vezzalini, G.; Merlino, S.; Millini, R.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta","J. Phys. Chem. B","2002","106","","10277","10284","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531181","24.953","","24.953","","24.953","","90","","90","","90","","15537","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Cd68 (Al92 Si100 O384)","","- Al92 Cd68 O384 Si100 -","- Al92.0064 Cd68.0032 O384 Si99.9936 -","- Al92.0064 Cd68.0032 O384 Si99.9936 -","1","0.00520833","","Choi, E.Y.; Lee, S.H.; Han, Y.W.; Kim, Y.; Seff, K.","Crystal structure of a cadmium sorption complex of dehydrated fully Cd(2+)-exchanged zeolite X containing Cd(2+), Cd(+) and Cd(0)","J. Phys. Chem. B","2002","106","","7569","7573","","","","","","","","","","","","","","","","","","","","","","has coordinates","156531","2020-10-21","18:00:00",""
"1531407","12.083","","12.083","","12.083","","90","","90","","90","","1764.1","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In9.5 H0.5) (Si12 Al12 O48) (In S H)0.5 (H2 S)2.5","","- Al12 H6 In10 O48 S3 Si12 -","- Al12 In10 O48 S2.9982 Si12 -","- Al12 In10 O48 S2.9982 Si12 -","1","0.0208333","","Heo, N.-H.; Chun, C.W.; Park, M.; Li, S.-L.; Lim, W.T.; Park, J.S.; Zhou, L.-P.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide.Crystal structures of indium-exchanged zeolite A containingIn2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531410","12.076","","12.076","","12.076","","90","","90","","90","","1761.04","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In8.4 H1.2) (Si12 Al12 O48) (In2 S)0.6 (H2 S)2","","- Al12 H5.2 In9.6 O48 S2.6 Si12 -","- Al12 In9.6 O48 S2.5986 Si12 -","- Al12 In9.6 O48 S2.5986 Si12 -","1","0.0208333","","Heo, N.-H.; Park, M.; Chun, C.W.; Lim, W.T.; Park, J.S.; Li, S.-L.; Zhou, L.-P.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide.Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531413","12.094","","12.094","","12.094","","90","","90","","90","","1768.93","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In9.8 H0.4) (Si12 Al12 O48) (In S H)0.4 (H2 S)","","- Al12 H2.8 In10.2 O48 S1.4 Si12 -","- Al12 In10.1992 O48 S1.401 Si12 -","- Al12 In10.1992 O48 S1.401 Si12 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Chun, C.W.; Zhou, L.-P.; Park, J.S.; Park, M.; Li, S.-L.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide. Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531416","12.094","","12.094","","12.094","","90","","90","","90","","1768.93","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","In10.2 (Si12 Al12 O48) (H2 S)0.8","","- Al12 H1.6 In10.2 O48 S0.8 Si12 -","- Al12 In10.1984 O48 S0.8016 Si12 -","- Al12 In10.1984 O48 S0.8016 Si12 -","1","0.0208333","","Heo, N.-H.; Chun, C.W.; Park, J.S.; Zhou, L.-P.; Park, M.; Lim, W.T.; Li, S.-L.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide. Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531991","9.442","","9.442","","9.442","","94.65","","94.65","","94.65","","832.974","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Al (P O4)","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","1","","Poulet, G.; Tuel, A.; Sautet, P.","Structure of hydrated microporous aluminophosphates: static and molecular dynamics approaches of (Al P O4)-34 from first principles calculations","J. Phys. Chem. B","2002","106","","8599","8608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531993","9.1851","","9.464","","9.5281","","94.511","","102.89","","95.751","","798.953","","","","","","","","","","","","","4","P 1","P 1","1","","Al (P O4) (H2 O)2","","- Al H4 O6 P -","- Al O6 P -","- Al6 O36 P6 -","6","6","","Poulet, G.; Sautet, P.; Tuel, A.","Structure of hydrated microporous aluminophosphates: static and molecular dynamics approaches of (Al P O4)-34 from first principlescalculations","J. Phys. Chem. B","2002","106","","8599","8608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9009989","17.983","","17.966","","14.625","","90","","114.31","","90","","4306.12","","","","","","","","","","","","Mt. Adamson, Northern Victoria Land, Antarctica","8","C 1 2/c 1","-C 2yc","15","","","Tschernichite","- Al2.165 Ca0.592 H20 K0.023 Mg0.023 Na0.09 O20.64 Si5.835 -","- Al2.165 Ca0.592 H9.28 K0.023 Mg0.023 Na0.09 O20.64 Si5.835 -","- Al17.32 Ca4.736 H74.24 K0.184 Mg0.184 Na0.72 O165.12 Si46.68 -","8","1","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Vezzalini, G.; Zanardi, S.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta Sample: large crystal, monoclinic","Journal of Physical Chemistry B","2002","106","","10277","10284","10.1021/jp021222h","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009990","12.634","","12.634","","26.608","","90","","90","","90","","4247.12","","","","","","","","","","","","Mt. Adamson, Northern Victoria Land, Antarctica","8","P 41 2 2","P 4w 2c","91","","","Tschernichite","- Al2.74 Ca0.89 H30 K0.11 Mg0.08 Na0.08 O40.34 Si13.26 -","- Al2.74 Ca0.89 H16.68 K0.11 Mg0.08 Na0.08 O40.34 Si13.26 -","- Al10.96 Ca3.56 H66.72 K0.44 Mg0.32 Na0.32 O161.36 Si53.04 -","4","0.5","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Vezzalini, G.; Zanardi, S.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta Sample: small crystal, tetragonal Note: Mg position adjusted to match reported bond lengths","Journal of Physical Chemistry B","2002","106","","10277","10284","10.1021/jp021222h","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""