# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T07:51:25+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 'Computational Condensed Matter') AND volume = 43 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
"1574066","3.806","","3.806","","3.806","","90","","90","","90","","55.132","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","O3 Sr Mn","","","- Mn O3 Sr -","- Mn0.333333 O Sr0.333333 -","- Mn O3 Sr -","3","0.0625","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298324","2025-03-07","14:09:51",""
"1574067","3.9059","","3.9059","","3.9059","","90","","90","","90","","59.589","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- O3 Sr Ti -","- O Sr0.333333 Ti0.333333 -","- O3 Sr Ti -","3","0.0625","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298323","2025-03-07","14:07:52",""
"1574068","3.8959","","3.8959","","3.8959","","90","","90","","90","","59.132","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- Mn0.1 O3 Sr Ti0.9 -","- Mn0.025 O0.75 Sr0.25 Ti0.225 -","- Mn0.1 O3 Sr Ti0.9 -","4","0.0833333","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298322","2025-03-07","14:04:47",""
"1574069","3.8874","","3.8874","","3.8874","","90","","90","","90","","58.746","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- Mn0.2 O3 Sr Ti0.8 -","- Mn0.05 O0.75 Sr0.25 Ti0.2 -","- Mn0.2 O3 Sr Ti0.8 -","4","0.0833333","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298325","2025-03-07","14:13:38",""
"1574070","3.876","","3.876","","3.876","","90","","90","","90","","58.231","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- Mn0.3 O3 Sr Ti0.7 -","- Mn0.075 O0.75 Sr0.25 Ti0.175 -","- Mn0.3 O3 Sr Ti0.7 -","4","0.0833333","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298326","2025-03-07","14:17:04",""
"1574071","3.8602","","3.8602","","3.8602","","90","","90","","90","","57.521","","","","","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- Mn0.5 O3 Sr Ti0.5 -","- Mn0.125 O0.75 Sr0.25 Ti0.125 -","- Mn0.5 O3 Sr Ti0.5 -","4","0.0833333","","Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr","Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation","Computational Condensed Matter","2025","43","","e01030","","10.1016/j.cocom.2025.e01030","","","","","","","","","","","","","","","","","","","","","has coordinates","298327","2025-03-07","14:19:25",""