# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T13:32:46+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 'The Journal of Chemical Physics') 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
"1011063","7.8","","4.5","","5.56","","90","","90","","90","","195.2","","","","","","","","","","","","synthetic","2","C 2 2 21","C 2c 2","20","","Dihydrogen oxide - ice II","Ice II ?","- H2 O -","- H2 O -","- H16 O8 -","8","1","","McFarlan, Ronald L.","The Structure of Ice II","The Journal of Chemical Physics","1936","4","1","60","64","10.1063/1.1749748","","","","","","","","","","","","","","","","","","","","","has coordinates","202026","2020-10-21","18:00:00",""
"1566636","12.91771","0.00016","12.91771","0.00016","6.22087","0.00012","90","","90","","120","","898.99","0.02","","","","","","","","","","","","2","R -3 :H","-R 3","148","ice II","","","- D2 O -","- D2 O -","- D72 O36 -","36","2","","Lobban, C.; Finney, J. L.; Kuhs, W. F.","The p-T dependency of the ice II crystal structure and the effect of helium inclusion","The Journal of Chemical Physics","2002","117","","3928","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273830","2022-03-20","03:05:02",""
"1566637","7.78","0.01","7.78","0.01","7.78","0.01","113.1","0.2","113.1","0.2","113.1","0.2","304","2","","","","","","","","","","","","2","R -3 :R","-P 3*","148","ice II","","","- D2 O -","- D2 O -","- D24 O12 -","12","2","","Kamb, B.; Hamilton, W.C.; LaPlaca, S.J.; Prakash, A.","Ordered Proton Configuration in Ice II, from Single - Crystal Neutron Diffraction","The Journal of Chemical Physics","1971","55","","1934","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273831","2022-03-20","03:25:56",""
"1566638","6.676","0.0003","6.676","0.0003","6.955","0.0004","90","","90","","90","","309.98","0.03","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","ice III","","","- D2 O -","- D2 O -","- D24 O12 -","12","1.5","","Lobban, C.; Finney, J. L.; Kuhs, W. F.","The structure and ordering of ices III and V","The Journal of Chemical Physics","2000","112","","7169","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273832","2022-03-20","04:18:35",""
"1566639","9.0926","0.0004","7.5409","0.0004","10.2547","0.0005","90","","109.144","0.004","90","","664.24","0.06","","","","","","","","","","","","2","A 1 2/a 1","-A 2ya","15","ice V","","","- D2 O -","- D2 O -","- D56 O28 -","28","3.5","","Lobban, C.; Finney, J. L.; Kuhs, W. F.","The structure and ordering of ices III and V","The Journal of Chemical Physics","2000","112","","7169","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273833","2022-03-20","04:32:57",""
"1566644","6.73","0.01","6.73","0.01","6.83","0.01","90","","90","","90","","309.4","0.8","","","110","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","ice IX","","","- D2 O -","- D2 O -","- D24 O12 -","12","1.5","","La Placa, S. J.; Hamilton, W. C.; Kamb, B.; Prakash, A.","On a nearly proton-ordered structure for ice IX","The Journal of Chemical Physics","1973","58","","567","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273838","2022-03-20","06:22:58",""
"1566645","4.5019","0.0005","7.7978","0.0008","7.328","0.0002","90","","90","","90","","257.25","0.04","","","","","","","","","","","","2","C m c 21","C 2c -2","36","","ice XI","","- D2 O -","- D2 O -","- D16 O8 -","8","1","","Leadbetter, A. J.; Ward, R. C.; Clark, J. W.; Tucker, P. A.; Matsuo, T.; Suga, H.","The equilibrium low-temperature structure of ice","The Journal of Chemical Physics","1985","82","","424","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273839","2022-03-20","06:35:34",""
"1566649","6.23416","0.00006","6.21697","0.00007","5.83377","0.00006","90.033","0.005","89.922","0.003","89.999","0.006","226.103","0.004","","","","","","","","","","","","2","P -1","-P 1","2","ice XV","","","- D2 O -","- D2 O -","- D20 O10 -","10","5","","Salzmann, C. G.; Slater, B.; Radaelli, P. G.; Finney, J. L.; Shephard, J. J.; Rosillo-Lopez, M.; Hindley, J.","Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition","The Journal of Chemical Physics","2016","145","","204501","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273843","2022-03-20","07:55:07",""
"1566657","6.6925","0.0002","6.6925","0.0002","6.7152","0.0003","90","","90","","90","","300.771","0.018","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","ice IX","","","- D2 O -","- D2 O -","- D24 O12 -","12","1.5","","Londono, J. D.; Kuhs, W. F.; Finney, J. L.","Neutron diffraction studies of ices III and IX on under-pressure and recovered samples","The Journal of Chemical Physics","1993","98","","4878","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273853","2022-03-21","01:44:37",""
"1566658","4.6779","0.0005","4.6779","","6.8029","0.001","90","","90","","90","","148.87","0.03","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","ice VIII","","- D2 O -","- D2 O -","- D16 O8 -","8","0.25","","Jorgensen, J. D.; Beyerlein, R. A.; Watanabe, N.; Worlton, T. G.","Structure of D2O ice VIII from in situ powder neutron diffraction","The Journal of Chemical Physics","1984","81","","3211","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273854","2022-03-21","02:33:14",""
"1566659","6.1812","0.0005","6.1812","0.0005","5.698","0.0004","90","","90","","90","","217.7","0.03","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","ice VI","","","- D2 O -","- D2 O -","- D20 O10 -","10","0.625","","Kuhs, W.F.; Finney, J.L.; Vettier, C.; Bliss, D.V.","Structure and hydrogen ordering in ices VI, VII, and VIII by neutron powder diffraction","The Journal of Chemical Physics","1984","81","","3612","","","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","273855","2022-03-21","04:20:03",""
"1567272","9.19256","0.0001","7.52147","0.00011","10.31017","0.00011","90","","109.317","0.0009","90","","672.728","0.015","","","","","","","","","","","","2","A 1 2/a 1","-A 2ya","15","ice V","","","- D2 O -","- D2.01029 O -","- D56.288 O28 -","28","3.5","","Salzmann, C. G.; Rosu-Finsen, A.; Sharif, Z.; Radaelli, P.G.; Finney, J. L.","Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition","The Journal of Chemical Physics","2021","154","","134504","","","","","","","","","","","","","","","","","","","","","","","has coordinates","276772","2022-07-16","05:54:21",""
"1567273","9.24033","0.00013","7.46235","0.00011","10.29166","0.00013","90","","109.768","0.001","90","","667.839","0.017","","","","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","ice XIII","","","- D2 O -","- D2 O -","- D56 O28 -","28","7","","Salzmann, C. G.; Rosu-Finsen, A.; Sharif, Z.; Radaelli, P.G.; Finney, J. L.","Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition","The Journal of Chemical Physics","2021","154","","134504","","","","","","","","","","","","","","","","","","","","","","","has coordinates","276773","2022-07-16","05:55:25",""
"3000289","8.103","0.0003","8.103","0.0003","21.5343","0.0009","90","","90","","120","","1224.48","0.08","295","","295","","","","","","","","","4","R -3 :H","-R 3","148","","","","- Ge1.96 Na0.99 O12 P3 -","- Ge1.955 Na0.9925 O12 P3 -","- Ge11.73 Na5.955 O72 P18 -","6","0.333333","","Gammond, Lawrence V. D.; Auer, Henry; Mendes Da Silva, Rita; Zeidler, Anita; Ortiz-Mosquera, Jairo F.; Nieto-Muñoz, Adriana M.; Rodrigues, Ana Candida M.; dAnciães Almeida Silva, Igor; Eckert, Hellmut; Benmore, Chris J.; Salmon, Philip S.","Structure of crystalline and amorphous materials in the NASICON system Na1+xAlxGe2−x(PO4)3","The Journal of Chemical Physics","2021","155","7","074501","","10.1063/5.0049399","powder diffraction","","1.7982","neutron","","","","","","","","","3.1148","1.497","","","","","","","has coordinates","268134","2021-08-19","12:55:55",""
"3000290","8.2218","0.0004","8.2218","0.0004","21.457","0.0015","90","","90","","120","","1256.13","0.12","295","","295","","","","","","","","","5","R -3 :H","-R 3","148","","","","- Al0.43 Ge1.57 Na1.413 O12 P3 -","- Al0.432 Ge1.568 Na1.414 O12 P3 -","- Al2.592 Ge9.408 Na8.484 O72 P18 -","6","0.333333","","Gammond, Lawrence V. D.; Auer, Henry; Mendes Da Silva, Rita; Zeidler, Anita; Ortiz-Mosquera, Jairo F.; Nieto-Muñoz, Adriana M.; Rodrigues, Ana Candida M.; dAnciães Almeida Silva, Igor; Eckert, Hellmut; Benmore, Chris J.; Salmon, Philip S.","Structure of crystalline and amorphous materials in the NASICON system Na1+xAlxGe2−x(PO4)3","The Journal of Chemical Physics","2021","155","7","074501","","10.1063/5.0049399","powder diffraction","","1.7982","neutron","","","","","","","","","6.3356","1.922","","","","","","","has coordinates","268135","2021-08-19","12:57:18",""
"3000291","8.2927","0.0003","8.2927","0.0003","21.4139","0.0012","90","","90","","120","","1275.32","0.1","295","","295","","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- Al0.804 Ge1.196 Na1.72 O12 P3 -","- Al0.804 Ge1.196 Na1.723 O11.9998 P2.99994 -","- Al4.824 Ge7.176 Na10.338 O71.9986 P17.9996 -","6","0.166667","","Gammond, Lawrence V. D.; Auer, Henry; Mendes Da Silva, Rita; Zeidler, Anita; Ortiz-Mosquera, Jairo F.; Nieto-Muñoz, Adriana M.; Rodrigues, Ana Candida M.; dAnciães Almeida Silva, Igor; Eckert, Hellmut; Benmore, Chris J.; Salmon, Philip S.","Structure of crystalline and amorphous materials in the NASICON system Na1+xAlxGe2−x(PO4)3","The Journal of Chemical Physics","2021","155","7","074501","","10.1063/5.0049399","powder diffraction","","1.7982","neutron","","","","","","","","","5.6265","1.6","","","","","","","has coordinates","268136","2021-08-19","12:58:25",""