# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-02T04:03:35+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 'Molecular Physics') AND volume = 53 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
"9013116","6.5672","","4.4678","","8.6938","","90","","90","","90","","255.084","","","","5","","","","","","","","","1","C m c e","-C 2ac 2","64","Bromine","","","- Br2 -","- Br2 -","- Br8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 5 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013117","6.5982","","4.4933","","8.7014","","90","","90","","90","","257.976","","","","80","","","","","","","","","1","C m c e","-C 2ac 2","64","Bromine","","","- Br2 -","- Br2 -","- Br8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 80 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013118","6.6567","","4.5541","","8.7068","","90","","90","","90","","263.949","","","","170","","","","","","","","","1","C m c e","-C 2ac 2","64","Bromine","","","- Br2 -","- Br2 -","- Br8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 170 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013119","6.7265","","4.6451","","8.7023","","90","","90","","90","","271.906","","","","250","","","","","","","","","1","C m c e","-C 2ac 2","64","Bromine","","","- Br2 -","- Br2 -","- Br8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 250 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013120","6.1453","","4.3954","","8.1537","","90","","90","","90","","220.24","","","","22","","","","","","","","","1","C m c e","-C 2ac 2","64","Chlorine","","","- Cl2 -","- Cl2 -","- Cl8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 22 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013121","6.1804","","4.4174","","8.1711","","90","","90","","90","","223.082","","","","55","","","","","","","","","1","C m c e","-C 2ac 2","64","Chlorine","","","- Cl2 -","- Cl2 -","- Cl8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 55 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013122","6.2235","","4.4561","","8.1785","","90","","90","","90","","226.811","","","","100","","","","","","","","","1","C m c e","-C 2ac 2","64","Chlorine","","","- Cl2 -","- Cl2 -","- Cl8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 100 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013123","6.2929","","4.5361","","8.1617","","90","","90","","90","","232.978","","","","160","","","","","","","","","1","C m c e","-C 2ac 2","64","Chlorine","","","- Cl2 -","- Cl2 -","- Cl8 -","4","0.25","","Powell, B. M.; Heal, K. M.; Torrie, B. H.","The temperature dependence of the crystal structures of the solid halogens, bromine and chlorine Locality: synthetic Sample: at T = 160 K","Molecular Physics","1984","53","","929","939","10.1080/00268978400102741","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""