********************************************************** ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 20/02/2026 Time: 13:14:18.414 => PCR file code: 20 => DAT file code: KCTOH_sub5_twin.dat -> Relative contribution: 1.0000 ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios ==> INPUT/OUTPUT OPTIONS: => Generate new input file *.PCR => Number of cycles: 1 => Relaxation factors ==> for coordinates: 0.30 => for anisotropic temperature factors: 1.00 => EPS-value for convergence: 0.0 => Number of Least-Squares parameters varied: 2 -------------------------------------------------------------------------------- => Phase No. 1 Nuclear and Magnetic Structure of: 20 mag_only -------------------------------------------------------------------------------- =>-------> Pattern# 1 => Integrated intensities or Flipping Ratios as observations for phase: 1 => Crystal+Magnetic Structure or Magnetic Form-Factor Refinement => Time reversal operations used to describe magnetic symmetry =>-------> Data for PHASE: 1 => Number of atoms: 32 => Number of distance constraints: 0 => Number of angle constraints: 0 => Symmetry operators read from file as a Shubnikov or Superspace group P-1' number:2.6 <--Magnetic Space group symbol (BNS symbol & number) Transform to standard: a,b,c;0,0,0 Parent Space Group: P6_3/m IT_number: 176 Transform from Parent: a,b,c;0,0,0 ! Nsym Cen N_Clat N_Ant 2 0 0 0 ! ! Symmetry operators 1 x,y,z,+1 2 -x,-y,-z,-1 ! Information on Magnetic Space Group: ------------------------------------ => Shubnikov Number: 0 => BNS Number: 2.6 => OG Number: => BNS Symbol: P-1' => OG Symbol: => Type of Magnetic group: 0 => Parent group number: 176 => Parent group Symbol: P6_3/m => Magnetic point group Symbol: => Transformation to parent: => Transformation from parent: a,b,c;0,0,0 => Transformation to standard: a,b,c;0,0,0 => Transformation from standard: => Crystal system: => Lattice type: => Lattice type Symbol: => Number of centring vectors: 0 => Number of anti-translations: 0 => Number of reduced set of S.O.: 2 => General Multiplicitiy: 2 => Centred: 1 => Centrosymmetry: => Generators (exc. -1&L): 0 => List of all Symmetry Operators and Symmetry Symbols => SYMM( 1): x,y,z mx,my,mz +1 Symbol: 1 => SYMM( 2): -x,-y,-z -mx,-my,-mz -1 Symbol: -1' 0,0,0 Information on Magnetic Space Group: ------------------------------------ => Shubnikov Number: 0 => BNS Number: 2.6 => OG Number: => BNS Symbol: P-1' => OG Symbol: => Type of Magnetic group: 0 => Parent group number: 176 => Parent group Symbol: P6_3/m => Magnetic point group Symbol: => Transformation to parent: => Transformation from parent: a,b,c;0,0,0 => Transformation to standard: a,b,c;0,0,0 => Transformation from standard: => Crystal system: => Lattice type: => Lattice type Symbol: => Number of centring vectors: 0 => Number of anti-translations: 0 => Number of reduced set of S.O.: 2 => General Multiplicitiy: 2 => Centred: 1 => Centrosymmetry: => Generators (exc. -1&L): 0 => List of all Symmetry Operators and Symmetry Symbols => SYMM( 1): x,y,z mx,my,mz +1 Symbol: 1 => SYMM( 2): -x,-y,-z -mx,-my,-mz -1 Symbol: -1' 0,0,0 => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 Te1_1 Te 0.49430 0.53361 0.24010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Te1_2 Te 0.46639 0.96069 0.24010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Te1_3 Te 0.03931 0.50570 0.24010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Te1_4 Te 0.50570 0.46639 0.74010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Te1_5 Te 0.53361 0.03931 0.74010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Te1_6 Te 0.96069 0.49430 0.74010 0.00000 0.50000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Co1_1 MCO2 0.33333 0.66667 0.93342 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Co1_2 MCO2 0.66667 0.33333 0.43342 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_1 O 0.33940 0.48080 0.07080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_2 O 0.51920 0.85860 0.07080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_3 O 0.14140 0.66060 0.07080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_4 O 0.66060 0.51920 0.57080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_5 O 0.48080 0.14140 0.57080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O1_6 O 0.85860 0.33940 0.57080 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O2_1 O 0.49370 0.33410 0.25000 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O2_2 O 0.66590 0.15960 0.25000 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O2_3 O 0.84040 0.50630 0.25000 0.00000 1.00000 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O3_1 O 0.16380 0.10600 0.25000 0.00000 0.32600 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O3_2 O 0.89400 0.05780 0.25000 0.00000 0.32600 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O3_3 O 0.94220 0.83620 0.25000 0.00000 0.32600 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_1 O 0.20380 0.13720 0.07040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_2 O 0.86280 0.06660 0.07040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_3 O 0.93340 0.79620 0.07040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_4 O 0.79620 0.86280 0.57040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_5 O 0.13720 0.93340 0.57040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O4_6 O 0.06660 0.20380 0.57040 0.00000 0.75300 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_1 O 0.20300 0.03500 0.08100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_2 O 0.96500 0.16800 0.08100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_3 O 0.83200 0.79700 0.08100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_4 O 0.79700 0.96500 0.58100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_5 O 0.03500 0.83200 0.58100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 O5_6 O 0.16800 0.20300 0.58100 0.00000 0.10400 0 0 0 2 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) The phase contains sites partially occupied -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: Te , Chemical element: TE Atomic Mass: 127.6000 -> Atom: MCO2, Chemical element: CO Atomic Mass: 58.9332 -> Atom: MCO2, Chemical element: CO Atomic Mass: 58.9332 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 => The given value of ATZ is 742.58 the program has calculated: 742.58 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: 2.0000 Te + 2.0000 Te + 2.0000 Te + 2.0000 Te + 2.0000 Te + 2.0000 Te + 4.0000 MCO2 + 4.0000 MCO2 + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 4.0000 O + 1.3040 O + 1.3040 O + 1.3040 O + 3.0120 O + 3.0120 O + 3.0120 O + 3.0120 O + 3.0120 O + 3.0120 O + 0.4160 O + 0.4160 O + 0.4160 O + 0.4160 O + 0.4160 O + 0.4160 O => The normalized site occupation numbers in % are: 100.0000 Te1_1 : 100.0000 Te1_2 : 100.0000 Te1_3 : 100.0000 Te1_4 : 100.0000 Te1_5 : 100.0000 Te1_6 : 200.0000 Co1_1 : 200.0000 Co1_2 : 200.0000 O1_1 : 200.0000 O1_2 : 200.0000 O1_3 : 200.0000 O1_4 : 200.0000 O1_5 : 200.0000 O1_6 : 200.0000 O2_1 : 200.0000 O2_2 : 200.0000 O2_3 : 65.2000 O3_1 : 65.2000 O3_2 : 65.2000 O3_3 : 150.6000 O4_1 : 150.6000 O4_2 : 150.6000 O4_3 : 150.6000 O4_4 : 150.6000 O4_5 : 150.6000 O4_6 : 20.8000 O5_1 : 20.8000 O5_2 : 20.8000 O5_3 : 20.8000 O5_4 : 20.8000 O5_5 : 20.8000 O5_6 => The density (volumic mass) of the compound is: 8.345 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 => Scale factors ( 1: 6) : 0.133000 0.133000 0.133000 0.00000 0.00000 0.00000 => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 9.4107 9.4107 7.7064 90.0000 90.0000 120.0000 => Lambda/2 parameters: 0.0000 ==> CODEWORDS FOR Scale and Extinction PARAMETERS for Pattern 1 => Scale factors ( 1: 6): 0.000 0.000 0.000 0.000 0.000 0.000 => Extinction parameters: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 => Cell constraints according to Laue symmetry: 6/m Metric information: ------------------- => Direct cell parameters: a = 9.4107 b = 9.4107 c = 7.7064 alpha = 90.000 beta = 90.000 gamma = 120.000 Direct Cell Volume = 591.0525 => Reciprocal cell parameters: a*= 0.122701 b*= 0.122701 c*= 0.129762 alpha*= 90.000 beta*= 90.000 gamma*= 60.000 Reciprocal Cell Volume = 0.00169190 => Direct and Reciprocal Metric Tensors: GD GR 88.5613 -44.2806 0.0000 0.015055 0.007528 0.000000 -44.2806 88.5613 0.0000 0.007528 0.015055 0.000000 0.0000 0.0000 59.3886 0.000000 0.000000 0.016838 => Cartesian frame: x // a; z is along c*; y is within the ab-plane Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix Cr_Orth_cel Orth_Cr_cel 9.4107 -4.7054 0.0000 0.106262 0.061350 -0.000000 0.0000 8.1499 0.0000 0.000000 0.122701 -0.000000 0.0000 0.0000 7.7064 0.000000 0.000000 0.129762 Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix BL_M BL_Minv 0.122701 0.061350 0.000000 8.1499 -4.7053 -0.0000 0.000000 0.106262 -0.000000 0.0000 9.4107 0.0000 0.000000 0.000000 0.129762 0.0000 0.0000 7.7064 => Header of the Integrated Intensity file: -> Title: Crystal -> Format of data: (3i4,2f8.2,i4,6f8.0) -> Wavelength (Angstr.): 1.5330 -> Type of data: F2 and Sig(F2) have been input (from powder or twinned crystal) -> Reflections included only when F2> 0.0* sF2 -> Nobserv (I>n*sigma): 32 -> Total Number of reflections: 96 -> SumF: 17.2 SumF2: 11.3 SumF2w: 596.4 => Weighting Scheme: => Conventional weight: w(H)=1.0/Variance(GobsH) => Scattering coefficients from internal table => Scattering lengths: Te 0.5800 CO 0.2490 O 0.5803 => Magnetic form-factor coeff. (A,a,B,b,C,c,D) MCO2 0.4332 14.3553 0.5857 4.6077 -0.0382 0.1338 0.0179 -------------------------------------------------------------- SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: -------------------------------------------------------------- -> Parameter number 1 -> Symbolic Name: Rx_Co1_1 1.2022400 -> Parameter number 2 -> Symbolic Name: Rz_Co1_1 0.57222003 => No optimization for routine tasks ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ => CYCLE No.: 1 --------------------------------------------------------------------------------------- => Phase 1 Name: Nuclear and Magnetic Structure of: 20 mag_only --------------------------------------------------------------------------------------- => New parameters, shifts, and standard deviations Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. Te1_1 0.49430 0.00000 0.00000 0.53361 0.00000 0.00000 0.24010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Te1_2 0.46639 0.00000 0.00000 0.96069 0.00000 0.00000 0.24010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Te1_3 0.03931 0.00000 0.00000 0.50570 0.00000 0.00000 0.24010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Te1_4 0.50570 0.00000 0.00000 0.46639 0.00000 0.00000 0.74010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Te1_5 0.53361 0.00000 0.00000 0.03931 0.00000 0.00000 0.74010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Te1_6 0.96069 0.00000 0.00000 0.49430 0.00000 0.00000 0.74010 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 Co1_1 0.33333 0.00000 0.00000 0.66667 0.00000 0.00000 0.93342 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 Co1_2 0.66667 0.00000 0.00000 0.33333 0.00000 0.00000 0.43342 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_1 0.33940 0.00000 0.00000 0.48080 0.00000 0.00000 0.07080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_2 0.51920 0.00000 0.00000 0.85860 0.00000 0.00000 0.07080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_3 0.14140 0.00000 0.00000 0.66060 0.00000 0.00000 0.07080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_4 0.66060 0.00000 0.00000 0.51920 0.00000 0.00000 0.57080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_5 0.48080 0.00000 0.00000 0.14140 0.00000 0.00000 0.57080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O1_6 0.85860 0.00000 0.00000 0.33940 0.00000 0.00000 0.57080 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O2_1 0.49370 0.00000 0.00000 0.33410 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O2_2 0.66590 0.00000 0.00000 0.15960 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O2_3 0.84040 0.00000 0.00000 0.50630 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 O3_1 0.16380 0.00000 0.00000 0.10600 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32600 0.00000 0.00000 O3_2 0.89400 0.00000 0.00000 0.05780 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32600 0.00000 0.00000 O3_3 0.94220 0.00000 0.00000 0.83620 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32600 0.00000 0.00000 O4_1 0.20380 0.00000 0.00000 0.13720 0.00000 0.00000 0.07040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O4_2 0.86280 0.00000 0.00000 0.06660 0.00000 0.00000 0.07040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O4_3 0.93340 0.00000 0.00000 0.79620 0.00000 0.00000 0.07040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O4_4 0.79620 0.00000 0.00000 0.86280 0.00000 0.00000 0.57040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O4_5 0.13720 0.00000 0.00000 0.93340 0.00000 0.00000 0.57040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O4_6 0.06660 0.00000 0.00000 0.20380 0.00000 0.00000 0.57040 0.00000 0.00000 0.00000 0.00000 0.00000 0.75300 0.00000 0.00000 O5_1 0.20300 0.00000 0.00000 0.03500 0.00000 0.00000 0.08100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 O5_2 0.96500 0.00000 0.00000 0.16800 0.00000 0.00000 0.08100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 O5_3 0.83200 0.00000 0.00000 0.79700 0.00000 0.00000 0.08100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 O5_4 0.79700 0.00000 0.00000 0.96500 0.00000 0.00000 0.58100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 O5_5 0.03500 0.00000 0.00000 0.83200 0.00000 0.00000 0.58100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 O5_6 0.16800 0.00000 0.00000 0.20300 0.00000 0.00000 0.58100 0.00000 0.00000 0.00000 0.00000 0.00000 0.10400 0.00000 0.00000 => Magnetic moment parameters, shifts, and standard deviations Atom Mx dMx sMx My dMy sMy Mz dMz sMz M sM MPhas dMPhas sMPhas Co1_1 1.201 -0.001 0.039 -1.201 0.001 0.039 0.575 0.003 0.199 2.1580 0.0493 0.0000 0.0000 0.0000 Co1_2 -1.201 0.001 0.039 1.201 -0.001 0.039 -0.575 -0.003 0.199 2.1580 0.0493 0.0000 0.0000 0.0000 Ma (sMa) Mb (sMb) Mc (sMc) => Magnetization Vector per unit cell: 0.000( 0.000) 0.000( 0.000) 0.000( 0.000) => Module of Magnetization per unit cell: 0.000( 0.000) ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): 0.133000 0.000000 0.000000 0.133000 0.000000 0.000000 0.133000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 => Extinction Parameters: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 => Lambda/2 param: 0.000000 0.000000 0.000000 => Global user-weigthed Chi2 (Bragg contrib.): 1.19 => ---------> Pattern# 1 => Phase: 1 => RF2 -factor : 20.3 => RF2w-factor : 24.4 => RF -factor : 15.5 => Chi2(Intens): 1.19 => N_eff Reflect.: 32 with I > 0.00 sigma => Spherical components of Fourier Coefficients of Magnetic Moments Atom rMom rPhi rTheta iMom iPhi iTheta Phase(mod 2pi) Te1_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Te1_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Te1_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Te1_4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Te1_5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Te1_6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Co1_1 2.1580 -30.0000 74.5348 0.0000 0.0000 0.0000 0.0000 Co1_2 2.1580 150.0000 105.4652 0.0000 0.0000 0.0000 0.0000 O1_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O1_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O1_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O1_4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O1_5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O1_6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O2_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O2_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O2_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O3_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O3_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O3_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O4_6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 O5_6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------------------------------------- Pattern# 1 Phase No.: 1 Phase name: Nuclear and Magnetic Structure -------------------------------------------------------------------------------------------------------------- => F2cal= scale*Corr*F2 => Code=0 -> pure nuclear, Code=1 -> pure magnetic, Code=2 -> nuclear and magnetic h k l cod F2obs F2cal F2cal(mag) Dif/sig Extinction(y) Sinthet/lamb Lambda/2-Contr RMsFx IMsFx RMsFy IMsFy RMsFz IMsFz RMiVx IMiVx RMiVy IMiVy RMiVz IMiVz -2 0 1 2 1 0.0193 0.0193 1.00000 0.13880 0.00000 0.00000 0.22231 0.00000 -0.22231 0.00000 0.10581 0.00000 0.22212 0.00000 -0.22240 0.00000 0.10589 0 2 1 2 2 0.0193 0.0193 1.00000 0.13880 0.00000 0.00000 0.22230 0.00000 -0.22230 0.00000 0.10581 0.00000 0.22240 0.00000 -0.22212 0.00000 0.10589 2 -2 1 2 0.0010 0.0010 1.00000 0.13880 0.00000 0.00000 0.22226 0.00000 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0.5492 0.7349 3 -1 0 2 1 0.1603 0.1603 1.00000 0.16232 0.00000 0.00000 0.89287 0.00000 -0.89287 0.00000 0.42497 0.00000 0.88933 0.00000 -0.89358 0.00000 0.42497 -1 -2 0 2 2 0.3307 0.3307 1.00000 0.16232 0.00000 0.00000 0.89284 0.00000 -0.89284 0.00000 0.42496 0.00000 0.89355 0.00000 -0.89195 0.00000 0.42496 -2 3 0 2 0.0581 0.0581 1.00000 0.16232 0.00000 0.00000 0.89278 0.00000 -0.89278 0.00000 0.42493 0.00000 0.89189 0.00000 -0.88923 0.00000 0.42493 0.4600 0.5492 -0.6369 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 ----------------------------------------------------- => Phase: 1 => RF2 -factor : 20.3 => RF2w-factor : 24.4 => RF -factor : 15.5 => Chi2(Intens): 1.19 => N_eff Reflect.: 32 with I > 0.00 sigma => RF2-mixed Mag+Nuc : 20.3 => RF -mixed Mag+Nuc : 15.5 ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- -> Parameter number 1 : Rx_Co1_1 1.2008038 ( +/- 0.39437901E-01 ) -> Parameter number 2 : Rz_Co1_1 0.57543421 ( +/- 0.19888523 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 => Dimensions of dynamic allocated arrays in this run of FullProf: ------------------------------------------------------------------ => Total approximate array memory (dynamic + static): 127459053 bytes MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern MaxREFLT= 25000 Max.num. of reflections/diffraction pattern MaxPARAM= 500 Max.num. of refinable parameters MaxOVERL= 9000 Max.num. of overlapping reflections ---------------------------------------------------------- => Number of bytes for floating point arrays: 4 => Dimensions of fixed arrays in this release of FullProf: ---------------------------------------------------------- NPATT = 80 Max.num. of powder diffraction patterns NATS = 830 Max.num. of atoms (all kind) in asymmetric unit MPAR = 1800 Max.num. of non atomic parameters/phase IEXCL = 30 Max.num. of excluded regions IBACP = 377 Max.num. of background points for interpolation NPHT = 16 Max.num. of phases NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure NBASIS = 12 Max.num. of basis functions associated to a single atom NIREPS = 9 Max.num. of irreducible representations to be combined N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors NGL = 400 Max.num. of global parameters/diffraction pattern N_LINC = 50 Max.num. of global linear restraints NAT_P = 80 Max.num. of atomic parameters per atom NCONST = 500 Max.num. of slack constraints per phase N_SPE = 30 Max.num. of different chemical species N_FORM = 60 Max.num. of scattering factor values in a table NPR = 150 Max.num. of points defining a numerical profile INPR = 25 Max.num. of different numerical peak shapes NPRC = 150 Max.num. of terms in the table for correcting intensities NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs CPU Time: 0.688 seconds 0.011 minutes => Run finished at: Date: 20/02/2026 Time: 13:14:19.147