# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-26T13:31:22+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 'Crystals') AND volume = 7 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
"1546797","6.768729","0.000013","8.96849","0.000011","23.39031","0.00005","90","","90","","90","","1419.92","0.004","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C9 H11 O -","- C9 H11 O -","- C72 H88 O8 -","8","2","","James A. Kaduk; Amy M. Gindhart; Thomas N. Blanton","Crystal Structure of 17alpha-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory","Crystals","2017","7","","218","","10.3390/cryst7070218","powder diffraction","x-ray","0.413342","","","","","","","","","0.13604","","1.49","","","","","","","has coordinates","199902","2020-10-21","18:00:00",""
"3000098","12.5269","","12.5269","","12.7181","","90","","90","","120","","1728.38","","298","","298","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0366","0.0311","","","0.0341","0.0352","","","","1.22","1.22","1.17","","","","has coordinates","265307","2021-05-18","16:36:57",""
"3000099","12.5517","0.0019","12.5517","0.0019","12.985","0.003","90","","90","","120","","1771.6","0.6","693","","693","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","3","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000100","12.5806","0.0014","12.5806","0.0014","12.7947","0.0018","90","","90","","120","","1753.7","0.4","323","","323","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0296","0.0293","","","0.0382","0.0383","","","","3.3","3.3","3.28","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000101","12.5685","0.0014","12.5685","0.0014","12.7714","0.0018","90","","90","","120","","1747.2","0.4","298","","298","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0244","0.0242","","","0.0304","0.0305","","","","2.67","2.67","2.66","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000102","12.582","0.0015","12.582","0.0015","12.7519","0.0019","90","","90","","120","","1748.3","0.4","223","","223","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.024","0.0237","","","0.0294","0.0295","","","","2.55","2.55","2.54","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000103","12.5828","0.0015","12.5828","0.0015","12.7291","0.0018","90","","90","","120","","1745.4","0.4","173","","173","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0294","0.0293","","","0.0392","0.0392","","","","3.5","3.5","3.49","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000104","12.5868","0.0018","12.5868","0.0018","12.709","0.002","90","","90","","120","","1743.7","0.4","123","","123","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0246","0.0245","","","0.0315","0.0315","","","","2.84","2.84","2.84","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000105","12.5761","0.0003","12.5761","0.0003","12.6453","0.0009","90","","90","","120","","1732.02","0.14","98","","98","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- B2 Ba O4 -","- B2 Ba O4 -","- B36 Ba18 O72 -","18","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0342","0.0341","","","0.0449","0.0449","","","","4","4","4","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000106","7.242","0.006","7.242","0.006","39.25","0.002","90","","90","","120","","1783","2","673","","673","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","1.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000107","7.227","0.006","7.227","0.006","39.031","0.002","90","","90","","120","","1765","2","298","","298","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B2 Ba O4 -","- B0.666667 Ba0.333333 O1.33333 -","- B36 Ba18 O72 -","54","1.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000108","8.555","0.0012","8.555","0.0012","8.443","0.0013","90","","90","","120","","535.14","0.13","98","","98","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0261","0.0226","","","0.0255","0.0259","","","","1.56","1.56","1.52","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000109","8.5592","0.0012","8.5592","0.0012","8.4485","0.0013","90","","90","","120","","536.01","0.13","123","","123","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0282","0.0228","","","0.0234","0.0241","","","","1.37","1.37","1.34","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000110","8.5852","0.0013","8.5852","0.0013","8.4855","0.0014","90","","90","","120","","541.64","0.15","173","","173","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0251","0.0215","","","0.0224","0.0229","","","","1.34","1.34","1.31","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000111","8.5683","0.0012","8.5683","0.0012","8.4633","0.0013","90","","90","","120","","538.1","0.13","223","","223","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0253","0.0214","","","0.0215","0.022","","","","1.25","1.25","1.22","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000112","8.5843","0.0009","8.5843","0.0009","8.486","0.002","90","","90","","120","","541.56","0.15","298","","298","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0269","0.0226","","","0.0231","0.0236","","","","1.32","1.32","1.27","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000113","8.5987","0.0013","8.5987","0.0013","8.5052","0.0015","90","","90","","120","","544.6","0.15","348","","348","","","","","","","","","4","P 3 2 1","P 3 2""","150","","","","- Al2 B2 K2 O7 -","- Al2 B2 K2 O7 -","- Al6 B6 K6 O21 -","3","0.5","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0313","0.0252","","","0.0229","0.0237","","","","1.23","1.23","1.19","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000114","8.478","0.005","7.398","0.004","5.22","0.003","90","","90","","90","","327.4","0.3","98","","98","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0405","0.0285","","","0.0277","0.029","","","","1.49","1.49","1.39","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000115","8.4386","0.0011","7.3725","0.0016","5.1954","0.0019","90","","90","","90","","323.22","0.14","123","","123","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0323","0.0248","","","0.0235","0.0245","","","","1.33","1.33","1.26","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000116","8.4524","0.0012","7.3868","0.0018","5.202","0.002","90","","90","","90","","324.79","0.15","148","","148","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0394","0.0292","","","0.0289","0.0298","","","","1.53","1.53","1.4","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000117","8.4437","0.0013","7.377","0.0019","5.189","0.002","90","","90","","90","","323.22","0.16","173","","173","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0416","0.0262","","","0.0248","0.0265","","","","1.36","1.36","1.3","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000118","8.501","0.0012","7.4043","0.0018","5.211","0.002","90","","90","","90","","328","0.16","198","","198","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0373","0.0259","","","0.0235","0.0245","","","","1.23","1.23","1.14","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000119","8.446","0.0011","7.3749","0.0017","5.175","0.002","90","","90","","90","","322.34","0.15","223","","223","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0385","0.027","","","0.0255","0.0268","","","","1.34","1.34","1.25","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000120","8.4605","0.0011","7.3809","0.0016","5.1703","0.0019","90","","90","","90","","322.87","0.14","248","","248","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.047","0.0348","","","0.0343","0.0352","","","","1.72","1.72","1.54","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000121","8.4453","0.001","7.3653","0.0015","5.1564","0.0019","90","","90","","90","","320.74","0.14","273","","273","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0514","0.0365","","","0.0393","0.0401","","","","1.98","1.98","1.77","","","","has coordinates","265307","2021-05-18","16:36:58",""
"3000122","8.5109","0.0011","7.4112","0.0017","5.173","0.002","90","","90","","90","","326.29","0.15","298","","298","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- B3 Li O5 -","- B3 Li O5 -","- B12 Li4 O20 -","4","1","","Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav","Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations","Crystals","2017","7","3","93","","10.3390/cryst7030093","","x-ray","0.71073","MoKα","","0.0462","0.0321","","","0.033","0.034","","","","1.63","1.63","1.46","","","","has coordinates","265307","2021-05-18","16:36:58",""