Rietveld refinement to file(s) 20200408_neat_concrete.xy BGMN version 4.2.22, 7287 measured points, 1948 peaks, 104 parameters Start: Mon Apr 13 11:43:21 2020; End: Mon Apr 13 11:44:34 2020 67 iteration steps Rp=7.50% Rpb=41.21% R=11.62% Rwp=9.45% Rexp=4.09% Durbin-Watson d=0.39 1-rho=8.94% Global parameters and GOALs **************************** QalphaC2S=0.0802+-0.0039 QC3SaliteR=0.1863+-0.0047 QCaOH2=0.4415+-0.0048 QCSH=0.1342+-0.0043 QCSH0625=0 QKatoitesyn=0.0523+-0.0038 QSiC93R=0 Qpyrrhotite3t=0.0531+-0.0017 QCa3Cu3P4O16=0.0524+-0.0033 EPS2=-0.000950+-0.000015 Local parameters and GOALs for phase alphaC2S ****************************************************** SpacegroupNo=194 HermannMauguin=P6_3/m2/m2/c XrayDensity=2.945 Rphase=11.41% UNIT=NM A=UNDEF B=0.55393+-0.00025 C=0.73065+-0.00010 B1=0.0100000 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.00827648 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 C3SaliteR ****************************************************** SpacegroupNo=160 HermannMauguin=R3m XrayDensity=3.164 Rphase=10.64% UNIT=NM A=0.705757+-0.000073 C=2.49963+-0.00048 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.0192146 Atomic positions for phase C3SaliteR --------------------------------------------- 9 -0.1764 0.1764 0.6670 E=(CA+2(1.0000)) 9 -0.1550 0.1550 0.2174 E=(CA+2(1.0000)) 9 -0.1674 0.1674 0.4415 E=(CA+2(1.0000)) 3 0.0000 0.0000 0.9885 E=(SI+4(1.0000)) 3 0.0000 0.0000 0.5570 E=(SI+4(1.0000)) 3 0.0000 0.0000 0.7737 E=(SI+4(1.0000)) 3 0.0000 0.0000 0.8373 E=(O-2(1.0000)) 3 0.0000 0.0000 0.3957 E=(O-2(1.0000)) 3 0.0000 0.0000 0.1511 E=(O-2(1.0000)) 3 0.0000 0.0000 0.9248 E=(O-2(1.0000)) 3 0.0000 0.0000 0.2717 E=(O-2(1.0000)) 3 0.0000 0.0000 0.6218 E=(O-2(1.0000)) 9 0.1150 -0.1150 0.7427 E=(O-2(1.0000)) 9 -0.1180 0.1180 0.5295 E=(O-2(1.0000)) 9 0.1259 -0.1259 0.0092 E=(O-2(1.0000)) Local parameters and GOALs for phase CaOH2 ****************************************************** SpacegroupNo=164 HermannMauguin=P-32/m1 XrayDensity=2.238 Rphase=12.87% UNIT=NM A=0.359364+-0.000015 C=0.491454+-0.000035 B1=0.00764+-0.00011 GrainSize(1,1,1)=55.58+-0.83 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.0455379 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=2.703 Rphase=9.98% UNIT=NM A=1.19192 B=0.703028 C=1.27697 BETA=91.2348 B1=0.0100000 GrainSize(1,1,1)=42.4413 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.0138374 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 CSH0625 ****************************************************** SpacegroupNo=154 HermannMauguin=P3_221 XrayDensity=2.772 Rphase=100.00% UNIT=NM A=UNDEF C=UNDEF B1=UNDEF GEWICHT=0.0 Atomic positions for phase CSH0625 --------------------------------------------- 6 0.5019 0.7739 0.0824 E=(S(1.0000)) 6 0.7741 0.9960 0.4148 E=(S(1.0000)) 6 0.7270 0.7211 0.7534 E=(S(1.0000)) 6 0.2174 0.7218 0.2421 E=(S(1.0000)) 3 0.7690 0.0000 0.1667 E=(CA(1.0000)) 6 0.4903 0.7761 0.3309 E=(CA(1.0000)) 3 0.2573 0.0000 0.6667 E=(CA(1.0000)) 3 0.2858 0.0000 0.1667 E=(CA(1.0000)) 6 0.5026 0.7720 0.8355 E=(CA(1.0000)) 3 0.7836 0.0000 0.6667 E=(CA(1.0000)) 6 0.6334 0.6938 0.8264 E=(O(1.0000)) 6 0.1951 0.6233 0.1778 E=(O(1.0000)) 6 0.4352 0.7974 0.0072 E=(O(1.0000)) 6 0.7339 0.7999 0.6728 E=(O(1.0000)) 6 0.5663 0.7355 0.0209 E=(O(1.0000)) 6 0.8680 0.0603 0.3412 E=(O(1.0000)) 6 0.8289 0.7705 0.8185 E=(O(1.0000)) 6 0.7927 0.9169 0.4753 E=(O(1.0000)) 6 0.4298 0.6907 0.1594 E=(O(1.0000)) 6 0.2966 0.7407 0.3266 E=(O(1.0000)) 6 0.7664 0.0720 0.4902 E=(O(1.0000)) 6 0.6738 0.9397 0.3496 E=(O(1.0000)) 6 0.5778 0.8753 0.1423 E=(O(1.0000)) 6 0.1128 0.7027 0.2901 E=(O(1.0000)) 6 0.2623 0.8162 0.1692 E=(O(1.0000)) 6 0.5018 0.9431 0.8112 E=(O(1.0000)) 3 0.9508 0.0000 0.6667 E=(O(1.0000)) 6 0.7094 0.6206 0.6991 E=(O(1.0000)) 6 0.4803 0.9522 0.2989 E=(O(1.0000)) 6 0.4530 0.9850 0.2580 E=(H(1.0000)) 6 0.5450 0.9820 0.2770 E=(H(1.0000)) 6 0.5640 0.9930 0.7950 E=(H(1.0000)) 6 0.4570 0.9660 0.8190 E=(H(1.0000)) 6 0.0050 0.0600 0.6780 E=(H(1.0000)) Local parameters and GOALs for phase Katoitesyn ****************************************************** SpacegroupNo=230 HermannMauguin=I4_1/a-32/d XrayDensity=2.608 Rphase=8.24% UNIT=NM A=1.24443 B1=0.0100000 GEWICHT=0.00540+-0.00041 Atomic positions for phase Katoitesyn --------------------------------------------- 16 0.0000 0.0000 0.0000 E=(AL(1.0000)) 24 0.1250 0.0000 0.2500 E=(CA(1.0000)) 96 0.0300 0.0540 0.6370 E=(O(1.0000)) 96 0.1490 0.0880 0.7990 E=(H(1.0000)) Local parameters and GOALs for phase SiC-93R ****************************************************** SpacegroupNo=160 HermannMauguin=R3m XrayDensity=3.244 Rphase=100.00% UNIT=NM A=UNDEF C=UNDEF B1=UNDEF GEWICHT=0.0 Atomic positions for phase SiC-93R --------------------------------------------- 3 0.0000 0.0000 0.0000 E=(SI(1.0000)) 3 0.0000 0.0000 0.0323 E=(SI(1.0000)) 3 0.0000 0.0000 0.0645 E=(SI(1.0000)) 3 0.0000 0.0000 0.0968 E=(SI(1.0000)) 3 0.0000 0.0000 0.1290 E=(SI(1.0000)) 3 0.0000 0.0000 0.1613 E=(SI(1.0000)) 3 0.0000 0.0000 0.1935 E=(SI(1.0000)) 3 0.0000 0.0000 0.2258 E=(SI(1.0000)) 3 0.0000 0.0000 0.2581 E=(SI(1.0000)) 3 0.0000 0.0000 0.2903 E=(SI(1.0000)) 3 0.0000 0.0000 0.3226 E=(SI(1.0000)) 3 0.0000 0.0000 0.3441 E=(SI(1.0000)) 3 0.0000 0.0000 0.3871 E=(SI(1.0000)) 3 0.0000 0.0000 0.4086 E=(SI(1.0000)) 3 0.0000 0.0000 0.4516 E=(SI(1.0000)) 3 0.0000 0.0000 0.4731 E=(SI(1.0000)) 3 0.0000 0.0000 0.5161 E=(SI(1.0000)) 3 0.0000 0.0000 0.5376 E=(SI(1.0000)) 3 0.0000 0.0000 0.5806 E=(SI(1.0000)) 3 0.0000 0.0000 0.6021 E=(SI(1.0000)) 3 0.0000 0.0000 0.6452 E=(SI(1.0000)) 3 0.0000 0.0000 0.6882 E=(SI(1.0000)) 3 0.0000 0.0000 0.7097 E=(SI(1.0000)) 3 0.0000 0.0000 0.7527 E=(SI(1.0000)) 3 0.0000 0.0000 0.7742 E=(SI(1.0000)) 3 0.0000 0.0000 0.8172 E=(SI(1.0000)) 3 0.0000 0.0000 0.8387 E=(SI(1.0000)) 3 0.0000 0.0000 0.8817 E=(SI(1.0000)) 3 0.0000 0.0000 0.9032 E=(SI(1.0000)) 3 0.0000 0.0000 0.9462 E=(SI(1.0000)) 3 0.0000 0.0000 0.9677 E=(SI(1.0000)) 3 0.0000 0.0000 0.0081 E=(C(1.0000)) 3 0.0000 0.0000 0.0403 E=(C(1.0000)) 3 0.0000 0.0000 0.0726 E=(C(1.0000)) 3 0.0000 0.0000 0.1048 E=(C(1.0000)) 3 0.0000 0.0000 0.1371 E=(C(1.0000)) 3 0.0000 0.0000 0.1694 E=(C(1.0000)) 3 0.0000 0.0000 0.2016 E=(C(1.0000)) 3 0.0000 0.0000 0.2339 E=(C(1.0000)) 3 0.0000 0.0000 0.2661 E=(C(1.0000)) 3 0.0000 0.0000 0.2984 E=(C(1.0000)) 3 0.0000 0.0000 0.3306 E=(C(1.0000)) 3 0.0000 0.0000 0.3522 E=(C(1.0000)) 3 0.0000 0.0000 0.3952 E=(C(1.0000)) 3 0.0000 0.0000 0.4167 E=(C(1.0000)) 3 0.0000 0.0000 0.4597 E=(C(1.0000)) 3 0.0000 0.0000 0.4812 E=(C(1.0000)) 3 0.0000 0.0000 0.5242 E=(C(1.0000)) 3 0.0000 0.0000 0.5457 E=(C(1.0000)) 3 0.0000 0.0000 0.5887 E=(C(1.0000)) 3 0.0000 0.0000 0.6102 E=(C(1.0000)) 3 0.0000 0.0000 0.6532 E=(C(1.0000)) 3 0.0000 0.0000 0.6962 E=(C(1.0000)) 3 0.0000 0.0000 0.7177 E=(C(1.0000)) 3 0.0000 0.0000 0.7608 E=(C(1.0000)) 3 0.0000 0.0000 0.7823 E=(C(1.0000)) 3 0.0000 0.0000 0.8253 E=(C(1.0000)) 3 0.0000 0.0000 0.8468 E=(C(1.0000)) 3 0.0000 0.0000 0.8898 E=(C(1.0000)) 3 0.0000 0.0000 0.9113 E=(C(1.0000)) 3 0.0000 0.0000 0.9543 E=(C(1.0000)) 3 0.0000 0.0000 0.9758 E=(C(1.0000)) Local parameters and GOALs for phase Pyrrhotite_3T ****************************************************** SpacegroupNo=152 HermannMauguin=P3_121 XrayDensity=4.552 Rphase=13.14% UNIT=NM A=0.693500 C=1.70344+-0.00047 B1=0.00700000 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.00547607 Atomic positions for phase Pyrrhotite_3T --------------------------------------------- 6 0.4718 0.4811 0.1583 E=(FE(1.0000)) 6 0.4985 0.4884 0.3309 E=(FE(1.0000)) 3 0.0289 0.0000 0.8333 E=(FE(1.0000)) 3 0.4656 0.0000 0.8333 E=(FE(1.0000)) 3 0.0205 0.0000 0.3333 E=(FE(0.8300)) 3 0.4251 0.0000 0.3333 E=(FE(0.1870)) 6 0.1610 0.3287 0.0744 E=(S(1.0000)) 6 0.3356 0.1639 0.2472 E=(S(1.0000)) 6 0.6688 0.3271 0.0847 E=(S(1.0000)) 6 0.1623 0.8284 0.0885 E=(S(1.0000)) Local parameters and GOALs for phase Ca3Cu3P4O16 ****************************************************** SpacegroupNo=14 HermannMauguin=P12_1/a1 XrayDensity=3.589 Rphase=10.00% UNIT=NM A=1.77952 B=0.48901+-0.00037 C=0.88891+-0.00069 BETA=124.277+-0.063 B1=0.0100000 GEWICHT=0.00540+-0.00036 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))