Rietveld refinement to file(s) 20200323_CJ213.xy BGMN version 4.2.22, 7287 measured points, 648 peaks, 77 parameters Start: Wed Apr 8 14:53:45 2020; End: Wed Apr 8 14:57:26 2020 889 iteration steps Rp=3.19% Rpb=58.68% R=3.85% Rwp=4.04% Rexp=2.67% Durbin-Watson d=0.84 1-rho=19.9% Global parameters and GOALs **************************** Qlabo3=0 Qc3s2h3=0.254+-0.013 QAlPO41Hydrate=0.203+-0.019 Qsi3n4b=0.0053+-0.0044 QAmmoniumFluoride=0.538+-0.022 EPS2=-0.000027+-0.000050 Local parameters and GOALs for phase LaBO3 ****************************************************** SpacegroupNo=11 HermannMauguin=P12_1/m1 XrayDensity=5.203 Rphase=100.00% UNIT=NM A=UNDEF B=UNDEF C=UNDEF BETA=UNDEF B1=UNDEF GEWICHT=0.0 Atomic positions for phase LaBO3 --------------------------------------------- 2 0.7760 0.2500 0.6200 E=(LA+3(1.0000)) 2 0.2570 0.2500 0.0020 E=(B(1.0000)) 2 0.3800 0.2500 0.3190 E=(O-2(1.0000)) 4 0.1740 0.0200 0.8390 E=(O-2(1.0000)) Local parameters and GOALs for phase C3S2H3_Afwillite ****************************************************** SpacegroupNo=9 HermannMauguin=C1c1 XrayDensity=2.660 Rphase=3.20% UNIT=NM A=1.61758+-0.00054 B=0.56366+-0.00012 C=1.35010 BETA=136.000 B1=0.0100000 k2=0.0000618+-0.0000045 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.00892819 Atomic positions for phase C3S2H3_Afwillite --------------------------------------------- 4 0.1968 0.0370 0.2920 E=(CA+2(1.0000)) 4 0.8017 0.0499 0.2121 E=(CA+2(1.0000)) 4 0.5039 0.0283 0.0313 E=(CA+2(1.0000)) 4 0.1177 0.0513 0.0018 E=(SI+4(1.0000)) 4 0.8692 0.9807 0.0019 E=(SI+4(1.0000)) 4 0.9902 0.9094 0.3430 E=(O-2(1.0000)) 4 0.0020 0.9089 0.1583 E=(O-2(1.0000)) 4 0.7827 0.9782 0.0234 E=(O-2(1.0000)) 4 0.2123 0.0547 0.9866 E=(O-2(1.0000)) 4 0.3368 0.7341 0.3969 E=(O-2(1.0000)) 4 0.3665 0.2700 0.4405 E=(O-2(1.0000)) 4 0.1523 0.2709 0.1064 E=(O-2(1.0000)) 4 0.1367 0.8082 0.0812 E=(O-2(1.0000)) 4 0.5928 0.8932 0.2696 E=(O-2(1.0000)) 4 0.4184 0.9696 0.2665 E=(O-2(1.0000)) 4 0.4960 0.4150 0.2430 E=(H(1.0000)) 4 0.2280 0.2400 0.0000 E=(H(1.0000)) 4 0.1500 0.4500 0.3750 E=(H(1.0000)) 4 0.0300 0.3600 0.2700 E=(H(1.0000)) 4 0.4300 0.1050 0.3120 E=(H(1.0000)) 4 0.3460 0.9750 0.1640 E=(H(1.0000)) Local parameters and GOALs for phase AlPO41Hydrate ****************************************************** SpacegroupNo=15 HermannMauguin=C12/c1 XrayDensity=2.509 Rphase=4.08% UNIT=NM A=0.706603 B=0.716545 C=1.4631+-0.0018 BETA=99.646+-0.085 B1=0.0100000 GEWICHT=0.00715+-0.00075 Atomic positions for phase AlPO41Hydrate --------------------------------------------- 4 0.0000 0.8720 0.2500 E=(AL(1.0000)) 4 0.0000 0.0000 0.0000 E=(AL(1.0000)) 8 0.6876 0.1387 0.6219 E=(P(1.0000)) 8 0.8045 0.2397 0.7050 E=(O(1.0000)) 8 0.5365 0.0174 0.6588 E=(O(1.0000)) 8 0.8134 0.0002 0.5769 E=(O(1.0000)) 8 0.5835 0.2789 0.5536 E=(O(1.0000)) 8 0.1771 0.1480 0.5886 E=(O(1.0000)) Local parameters and GOALs for phase SI3N4_beta ****************************************************** SpacegroupNo=173 HermannMauguin=P6_3 XrayDensity=3.165 Rphase=4.08% UNIT=NM A=0.76111+-0.00043 C=0.29342+-0.00029 B1=0 GEWICHT=0.00018+-0.00016 Atomic positions for phase SI3N4_beta --------------------------------------------- 6 0.7686 0.1749 0.2500 E=(SI(1.0000)) 6 0.0313 0.3284 0.2860 E=(N(1.0000)) 2 0.3333 0.6667 0.7500 E=(N(1.0000)) Local parameters and GOALs for phase AmmoniumFluoride ****************************************************** SpacegroupNo=186 HermannMauguin=P6_3mc XrayDensity=0.996 Rphase=4.03% UNIT=NM A=0.448339 C=0.709335 k2=0.000017+-0.000019 GrainSize(1,1,1)=7.83+-0.31 GEWICHT=SPHAR6, MeanValue(GEWICHT)=0.0189010 B1=ANISOLIN, MeanValue(B1)=0.0452873, sqrt3(det(B1))=0.0328803 Atomic positions for phase AmmoniumFluoride --------------------------------------------- 2 0.3333 0.6667 0.3780 E=(N(1.0000)) 2 0.3333 0.6667 0.2337 E=(H(1.0000)) 6 0.4614 -0.4614 0.4270 E=(H(1.0000)) 2 0.3333 0.6667 0.0000 E=(F(1.0000))