Rietveld refinement to file(s) 20200408_5%olivine-0.xy 20200408_5%olivine-1.xy BGMN version 4.2.22, 14574 measured points, 1153 peaks, 82 parameters Start: Thu Apr 16 17:23:29 2020; End: Thu Apr 16 17:24:55 2020 64 iteration steps Rp=10.09% Rpb=50.83% R=18.19% Rwp=12.20% Rexp=4.08% Durbin-Watson d=1.69 1-rho=14.9% Global parameters and GOALs **************************** QCaOH2=0.4442+-0.0043 QCSH=0.1461+-0.0046 QCa3Cu3P4O16=0.0298+-0.0036 QalphaC2S=0.0737+-0.0033 QbetaC2S=0.1686+-0.0058 QgammaC2S=0.1377+-0.0050 EPS2=-0.000675+-0.000020 Local parameters and GOALs for phase CaOH2 ****************************************************** SpacegroupNo=164 HermannMauguin=P-32/m1 XrayDensity=2.236 Rphase=23.13% UNIT=NM A=0.359447+-0.000020 C=0.491652+-0.000046 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.0483332 Atomic positions for phase CaOH2 --------------------------------------------- 1 0.0000 0.0000 0.0000 E=(CA(1.0000)) 2 0.3333 0.6667 0.7659 E=(O(1.0000)) 2 0.3333 0.6667 0.5715 E=(H(1.0000)) Local parameters and GOALs for phase CSH ****************************************************** SpacegroupNo=5 HermannMauguin=I121 XrayDensity=2.710 Rphase=10.83% UNIT=NM A=1.19192 B=0.70135+-0.00048 C=1.27697 BETA=91.2348 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.0158905 Atomic positions for phase CSH --------------------------------------------- 4 -0.0024 0.1239 0.7385 E=(S(1.0000)) 4 0.7178 0.2821 0.5840 E=(S(1.0000)) 4 0.2666 0.2935 0.9231 E=(S(1.0000)) 2 0.5000 0.1191 0.0000 E=(CA(1.0000)) 4 0.7238 0.2817 0.8217 E=(CA(1.0000)) 4 0.2678 0.3246 0.6709 E=(CA(1.0000)) 2 0.0000 0.1397 0.0000 E=(CA(1.0000)) 4 0.0601 0.2767 0.6792 E=(O(1.0000)) 4 0.0615 0.0144 0.8137 E=(O(1.0000)) 4 -0.0809 0.2283 0.8106 E=(O(1.0000)) 4 -0.0727 -0.0321 0.6898 E=(O(1.0000)) 4 0.7404 0.4321 0.6647 E=(O(1.0000)) 4 0.6341 0.3644 0.5093 E=(O(1.0000)) 4 0.8135 0.2615 0.5116 E=(O(1.0000)) 4 0.6996 0.0927 0.6372 E=(O(1.0000)) 4 0.2382 0.4472 0.8459 E=(O(1.0000)) 4 0.3678 0.3383 0.9874 E=(O(1.0000)) 4 0.1910 0.2122 0.0033 E=(O(1.0000)) 4 0.3029 0.1441 0.8460 E=(O(1.0000)) 4 0.0599 0.5988 0.3421 E=(O(1.0000)) 2 0.0000 0.4555 0.0000 E=(O(1.0000)) 4 0.0522 0.5552 0.0380 E=(H(1.0000)) 4 -0.0343 0.6035 0.3086 E=(H(1.0000)) 4 0.0838 0.4869 0.2861 E=(H(1.0000)) Local parameters and GOALs for phase Ca3Cu3P4O16 ****************************************************** SpacegroupNo=14 HermannMauguin=P12_1/a1 XrayDensity=3.575 Rphase=10.68% UNIT=NM A=1.77952 B=0.49251+-0.00027 C=0.88400+-0.00052 BETA=124.086+-0.053 B1=0.0046+-0.0013 GEWICHT=0.00324+-0.00040 Atomic positions for phase Ca3Cu3P4O16 --------------------------------------------- 2 0.0000 0.0000 0.0000 E=(CU(1.0000)) 4 0.1199 0.4754 0.9431 E=(CU(1.0000)) 2 0.5000 0.0000 0.5000 E=(CA(1.0000)) 4 0.2645 0.4621 0.7244 E=(CA(1.0000)) 4 0.5939 0.9917 0.2498 E=(P(1.0000)) 4 0.8406 0.0148 0.2158 E=(P(1.0000)) 4 0.6799 0.9054 0.4234 E=(O(1.0000)) 4 0.0087 0.5496 0.2531 E=(O(1.0000)) 4 0.6001 0.2883 0.1993 E=(O(1.0000)) 4 0.5824 0.8074 0.0935 E=(O(1.0000)) 4 0.8983 0.8551 0.3888 E=(O(1.0000)) 4 0.8543 0.9275 0.0660 E=(O(1.0000)) 4 0.3571 0.1733 0.2458 E=(O(1.0000)) 4 0.7399 0.9620 0.1529 E=(O(1.0000)) Local parameters and GOALs for phase alphaC2S ****************************************************** SpacegroupNo=194 HermannMauguin=P6_3/m2/m2/c XrayDensity=2.928 Rphase=10.11% UNIT=NM A=UNDEF B=0.55477+-0.00020 C=0.73276+-0.00014 B1=0.0100000 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.00801419 Atomic positions for phase alphaC2S --------------------------------------------- 12 0.1741 0.3482 0.2018 E=(O(0.3330)) 2 0.3333 0.6667 0.2500 E=(SI(1.0000)) 4 0.3333 0.6667 0.7373 E=(CA(0.5000)) 12 0.2721 0.5442 0.4595 E=(O(0.3330)) 2 0.0000 0.0000 0.0000 E=(CA(1.0000)) Local parameters and GOALs for phase betaC2S ****************************************************** SpacegroupNo=14 HermannMauguin=P12_1/n1 XrayDensity=3.327 Rphase=10.33% UNIT=NM A=0.55023+-0.00017 B=0.67414+-0.00021 C=0.92985+-0.00034 BETA=94.558+-0.033 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=0.01834+-0.00070 Atomic positions for phase betaC2S --------------------------------------------- 4 0.2276 0.3435 0.4304 E=(CA+2(1.0000)) 4 0.2203 0.9979 0.7018 E=(CA+2(1.0000)) 4 0.2680 0.7806 0.4193 E=(SI+4(1.0000)) 4 0.2195 0.0077 0.4424 E=(O-2(1.0000)) 4 0.4753 0.7496 0.3083 E=(O-2(1.0000)) 4 0.0158 0.6728 0.3619 E=(O-2(1.0000)) 4 0.3431 0.6757 0.5718 E=(O-2(1.0000)) Local parameters and GOALs for phase gammaC2S ****************************************************** SpacegroupNo=62 HermannMauguin=P2_1/n2_1/m2_1/a XrayDensity=2.883 Rphase=10.61% UNIT=NM A=1.13292+-0.00029 B=0.68555+-0.00038 C=0.51085+-0.00027 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.0149838 Atomic positions for phase gammaC2S --------------------------------------------- 4 0.0000 0.0000 0.0000 E=(CA(1.0000)) 4 0.7809 0.2500 0.5107 E=(CA(1.0000)) 4 0.5978 0.2500 0.0714 E=(SI(1.0000)) 4 0.5931 0.2500 0.7569 E=(O(1.0000)) 4 0.4630 0.2500 0.2064 E=(O(1.0000)) 8 0.1601 0.0588 0.3015 E=(O(1.0000))