# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-19T11:26:17+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 Chemical Physics') AND volume = 75 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
"1510736","8.78158","","8.78158","","3.89902","","90","","90","","120","","260.394","","","","","","","","","","","","","4","P -6 2 m","P -6 -2","189","","K3 Ta3 B2 O12","","- B2 K3 O12 Ta3 -","- B2 K3 O12 Ta3 -","- B2 K3 O12 Ta3 -","1","0.0833333","","Bernstein, J.L.; Abrahams, S.C.; Cooper, A.S.; Zyontz, L.E.; Remeika, J.P.","Piezoelectric K3 Ta3 B2 O12: crystal structure at room temperature and crystal growth","Journal of Chemical Physics","1981","75","","5456","5460","10.1063/1.441947","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511655","8.5218","","8.5127","","12.0408","","90","","90","","90","","873.482","","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","Ni3 (B7 O13 Br)","","- B7 Br Ni3 O13 -","- B7 Br Ni3 O13 -","- B28 Br4 Ni12 O52 -","4","1","","Svensson, C.; Abrahams, S.C.; Bernstein, J.L.","Orthorhombic phase of nickel bromine boracite Ni3 B7 O13 Br: room temperature ferroelectric- ferroelastic crystal structure","Journal of Chemical Physics","1981","75","","1912","1918","10.1063/1.442216","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1529724","7.397","","7.795","","9.764","","90","","116.23","","90","","505.016","","","","","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Co (C O N2 H4)2 Cl2 (H2 O)2","","- C2 H8 Cl2 Co N4 O4 -","- C2 H8 Cl2 Co N4 O4 -","- C4 H16 Cl4 Co2 N8 O8 -","2","0.5","","Carlin, R.L.; Sinn, E.; Joung, K.O.; den Adel, H.; van der Bilt, A.; O'Connor, C.J.","Structural and magnetic properties of Co (urea)2 Cl2 (H2 O)2: A two-dimensional Ising system with hidden canting","Journal of Chemical Physics","1981","75","","431","439","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000205","17.524","0.003","8.969","0.002","11.352","0.002","90","","90","","90","","1784.23","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C5 H5 N -","- C5 H5 N -","- C80 H80 N16 -","16","4","","Mootz, D.; Wussow, H.-G.","Crystal structures of pyridine and pyridine trihydrate","Journal of Chemical Physics","1981","75","3","1517","1522","10.1063/1.442204","","","","","","","","","","","","","","","","","","","","","has coordinates","301844","2025-08-21","10:11:30",""
"9014986","7.6","","7.6","","7.6","","70.1","","70.1","","70.1","","375.394","","","","","","","","","","","","Synthetic","2","R -3 c :R","-P 3* 2n","167","","","Ice IV","- H2 O -","- H2 O -","- H32 O16 -","16","1.33333","","Engelhardt, H.; Kamb, B.","Structure of ice IV, a metastable high-pressure phase Note: T = 110 K, synthesized at 4-5.5 kb","Journal of Chemical Physics","1981","75","","5887","5899","10.1063/1.442040","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""