# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-30T16:01:53+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 'Acta Crystallographica Section A') AND volume = 57 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
"2310326","9.046","","12.579","","6.882","","90","","90","","90","","783.1","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","K2 (Zn Cl4)","","- Cl4 K2 Zn -","- Cl4 K2 Zn -","- Cl16 K8 Zn4 -","4","0.5","","Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A.","Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations","Acta Crystallographica Section A","2001","57","3","264","271","10.1107/S0108767300017955","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310327","27.251","","12.578","","7.239","","90","","90","","90","","2481.26","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","K2 (Zn Cl4)","","- Cl4 K2 Zn -","- Cl4 K2 Zn -","- Cl48 K24 Zn12 -","12","3","","Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A.","Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations","Acta Crystallographica Section A","2001","57","3","264","271","10.1107/S0108767300017955","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310328","7.151","","7.54","","5.918","","90","","90","","90","","319.09","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310329","7.679","","7.727","","5.666","","90","","90","","90","","336.196","","","","","","","","","","","","","3","P n n m","-P 2 2n","58","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310330","5.891","","7.443","","6.044","","90","","90","","90","","265.01","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311061","11.0616","","7.7264","","15.558","","90","","90","","90","","1329.69","","","","","","","","","","","","","6","P c a 21","P 2c -2ac","29","","Zn (S C (N H2)2)3 (S O4)","","- C3 H12 N6 O4 S4 Zn -","- C3 H12 N6 O4 S4 Zn -","- C12 H48 N24 O16 S16 Zn4 -","4","1","","Cole, J. M.; McIntyre, G. J.; Lehmann, M. S.; Myles, D. A. A.; Wilkinson, C.; Howard, J. A. K.","Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc tris(thiourea) sulfate","Acta Crystallographica Section A","2001","57","4","429","434","10.1107/S010876730100349X","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""