11:44:50, 2023.04.30 Welcome to the RRRRRRRRRRR IIIIIIII EEEEEEEEEEEE TTTTTTTTTTTT AAAAAAAAAA NN NN RRRRRRRRRRRR IIIIIIII EEEEEEEEEEEE TTTTTTTTTTTT AAAAAAAAAAAA NNN NN RR RR II EE TT AA AA NNNN NN RR RR II EE TT AA AA NN NN NN RR RR II EE TT AA AA NN NN NN RRRRRRRRRRRR II EEEEEEEEEEE TT AAAAAAAAAAAA NN NN NN RRRRRRRRRRR II EEEEEEEEEEE TT AAAAAAAAAAAA NN NN NN RR RRR II EE TT AA AA NN NN NN RR RRR II EE TT AA AA NN NNNN RR RRR II EE TT AA AA NN NNN RR RRR IIIIIIII EEEEEEEEEEEE TT AA AA NN NN RR RR IIIIIIII EEEEEEEEEEEE TT AA AA NN NN system for pattern-fitting structure refinement from X-ray and neutron diffraction data *** Data given by user and system *** Title: 'SrTiO3' NBEAM = 1 NMODE = 1 NPRINT = 2 Radiation: Cu K_alpha (NTARG = 4) Wavelength(K_alpha1) = 1.540593 Wavelength(K_alpha2) = 1.544427 I(K_alpha2)/I(K_alpha1) = 0.500000 CTHM = 0.799800 NSURFR = 0 NTRAN = 0 Coefficients for analytic approximations of scattering factors and dispersion terms No. Atom a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c f' f'' 1 O2- 3.990247 16.639956 2.300563 5.636819 0.607200 0.108493 1.907882 47.299709 1.167080 0.379984 0.025429 0.0492 0.0322 2 Sr2+ 17.694973 1.550888 1.275762 30.133041 6.154252 0.118774 9.234786 13.821799 0.515995 0.118774 1.125309 -0.3528 1.8200 3 Ti4+ 45.355537 9.252186 7.092900 0.523046 7.483858 13.082852 -43.498817 10.193876 1.678915 0.023064 -0.110628 0.2191 1.8069 Phase #1: Space group: P m -3 m (VOL. A, 221) Hall symbol: -P 4 2 3 Diffraction indices and multiplicities are generated from the Hermann-Mauguin symbol P m -3 m Crystal system and Laue-symmetry class: cubic, m3m An inversion center at the origin LPAIR = 0 Coordinates of general equivalent positions 1 x, y, z 2 -x, -y, z 3 -x, y, -z 4 x, -y, -z 5 z, x, y 6 z, -x, -y 7 -z, -x, y 8 -z, x, -y 9 y, z, x 10 -y, z, -x 11 y, -z, -x 12 -y, -z, x 13 y, x, -z 14 -y, -x, -z 15 y, -x, z 16 -y, x, z 17 x, z, -y 18 -x, z, y 19 -x, -z, -y 20 x, -z, y 21 z, y, -x 22 z, -y, x 23 -z, y, x 24 -z, -y, -x 25 -x, -y, -z 26 x, y, -z 27 x, -y, z 28 -x, y, z 29 -z, -x, -y 30 -z, x, y 31 z, x, -y 32 z, -x, y 33 -y, -z, -x 34 y, -z, x 35 -y, z, x 36 y, z, -x 37 -y, -x, z 38 y, x, z 39 -y, x, -z 40 y, -x, -z 41 -x, -z, y 42 x, -z, -y 43 x, z, y 44 -x, z, -y 45 -z, -y, x 46 -z, y, -x 47 z, -y, -x 48 z, y, x Preferred-orientation vectors ( 1, 0, 0) Anisotropic-broadening axis: ( 0, 0, 1) NPRFN = 1 NSHIFT = 4 Information on profile and structure parameters No. A SHIFTN: 1 0.00000 Peak-shift parameter, t0 2 0.00000 Peak-shift parameter, t1 3 0.00000 Peak-shift parameter, t2 4 0.00000 Peak-shift parameter, t3 ROUGH: 5 0.00000 Surface-roughness parameter, q0 6 0.00000 Surface-roughness parameter, q1 7 0.00000 Surface-roughness parameter, q2 8 0.00000 Surface-roughness parameter, q3 BKGD: 9 0.00000 Background parameter, b0 10 0.00000 Background parameter, b1 11 0.00000 Background parameter, b2 12 0.00000 Background parameter, b3 13 0.00000 Background parameter, b4 14 0.00000 Background parameter, b5 15 0.00000 Background parameter, b6 16 0.00000 Background parameter, b7 17 0.00000 Background parameter, b8 18 0.00000 Background parameter, b9 19 0.00000 Background parameter, b10 20 0.00000 Background parameter, b11 SCALE: 21 3.556510E-05 Scale factor, s FWHM12: 22 5.778120E-03 FWHM parameter, U 23 -1.639430E-03 FWHM parameter, V 24 5.655950E-03 FWHM parameter, W 25 0.00000 Dummy ASYM12: 26 1.04564 Asymmetry parameter, a0 27 0.144240 Asymmetry parameter, a1 28 -4.146860E-02 Asymmetry parameter, a2 29 0.00000 Dummy ETA12: 30 0.610600 Mixing parameter, eta_L0 31 0.139550 Mixing parameter, eta_L1 32 0.502513 Mixing parameter, eta_H0 33 0.177147 Mixing parameter, eta_H1 ANISOBR12: 34 0.00000 Anisotropic strain broadening, Ue 35 0.00000 Anisotropic Scherrer broadening, Pe DUMMY12: 36 0.00000 Dummy 37 0.00000 Dummy 38 0.00000 Dummy 39 0.00000 Dummy 40 0.00000 Dummy 41 0.00000 Dummy 42 0.00000 Dummy 43 0.00000 Dummy 44 0.00000 Dummy 45 0.00000 Dummy 46 0.00000 Dummy 47 0.00000 Dummy 48 0.00000 Dummy 49 0.00000 Dummy 50 0.00000 Dummy 51 0.00000 Dummy PREF: 52 1.00000 Preferred-orientation parameter, f1 53 1.00000 Preferred-orientation parameter, r1 54 0.00000 Dummy 55 0.00000 Dummy 56 0.00000 Dummy 57 0.00000 Dummy CELLQ: 58 3.90500 Lattice parameter, a 59 3.90500 Lattice parameter, b 60 3.90500 Lattice parameter, c 61 90.0000 Lattice parameter, alpha 62 90.0000 Lattice parameter, beta 63 90.0000 Lattice parameter, gamma 64 0.500000 Dummy Sr1/Sr2+: 65 1.00000 Sr1 Occupancy, g 66 0.00000 Fractional coordinate, x 67 0.00000 Fractional coordinate, y 68 0.00000 Fractional coordinate, z 69 0.500000 Isotropic atomic displacement parameter, B Ti1/Ti4+: 70 1.00000 Ti1 Occupancy, g 71 0.500000 Fractional coordinate, x 72 0.500000 Fractional coordinate, y 73 0.500000 Fractional coordinate, z 74 0.500000 Isotropic atomic displacement parameter, B O1/O2-: 75 1.00000 O1 Occupancy, g 76 0.00000 Fractional coordinate, x 77 0.500000 Fractional coordinate, y 78 0.500000 Fractional coordinate, z 79 0.500000 Isotropic atomic displacement parameter, B Dimensions of the reciprocal cell for a* = 0.25608 b* = 0.25608 c* = 0.25608 alpha* = 90.000 beta* = 90.000 gamma* = 90.000 V* = 1.679333E-02 (V = 59.5474 ) NVOXA = 132 NVOXB = 132 NVOXC = 100 Check the above values of NVOXA, NVOXB, and NVOXC *** End of job *** Elapsed time = 0.055 s --- RIETAN-FP v2.83 Copyright 2009-2016 by Fujio Izumi ---