# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-02T16:38:34+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 'Computational Materials Science') 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
"1543665","18.4628","","18.4628","","18.4628","","90","","90","","90","","6293.51","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- C Fe125 -","- C0.363636 Fe45.4545 -","- C4 Fe500 -","11","0.0572917","","Oila, Adrian; Bull, Steve","Atomistic simulation of Fe-C austenite","Computational Materials Science","2009","45","2","235","239","10.1016/j.commatsci.2008.09.013","","","","","","","","","","","","","","","","","","","","","has coordinates","184464","2020-10-21","18:00:00",""
"1543666","18.4872","","18.4872","","18.4872","","90","","90","","90","","6318.49","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- C7 Fe125 -","- C2.33333 Fe41.6667 -","- C28 Fe500 -","12","0.0625","","Oila, Adrian; Bull, Steve","Atomistic simulation of Fe-C austenite","Computational Materials Science","2009","45","2","235","239","10.1016/j.commatsci.2008.09.013","","","","","","","","","","","","","","","","","","","","","has coordinates","184465","2020-10-21","18:00:00",""
"1543667","18.4873","","18.4873","","18.4873","","90","","90","","90","","6318.59","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- C9 Fe125 -","- C3 Fe41.6667 -","- C36 Fe500 -","12","0.0625","","Oila, Adrian; Bull, Steve","Atomistic simulation of Fe-C austenite","Computational Materials Science","2009","45","2","235","239","10.1016/j.commatsci.2008.09.013","","","","","","","","","","","","","","","","","","","","","has coordinates","184466","2020-10-21","18:00:00",""