#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:36:01 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1299 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000077.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000077 loop_ _publ_author_name 'Achary, S. Nagabhusan' 'Sali, Sanjay K.' 'Kulkarni, Narendra K.' 'Krishna, P. Siva Ram' 'Shinde, Anil B.' 'Tyagi, Avesh K.' _publ_section_title ; Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases in Ce2O3/CeO2−ZrO2Pyrochlores ; _journal_issue 24 _journal_name_full 'Chemistry of Materials' _journal_page_first 5848 _journal_page_last 5859 _journal_paper_doi 10.1021/cm902450q _journal_volume 21 _journal_year 2009 _chemical_compound_source Synthetic _chemical_formula_moiety 'Ce2 Zr2 O8' _chemical_formula_structural 'Ce2 Zr2 O8' _chemical_formula_sum 'Ce O4 Zr' _chemical_formula_weight 295.34 _chemical_name_common 'Cerium zirconate' _space_group_IT_number 198 _space_group_name_Hall 'P 2ac 2ab 3' _space_group_name_H-M_alt 'P 21 3' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P 21 3' _audit_creation_date 2009-05-07T23:46 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2009-05-07T23:46 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 16 _cell_length_a 10.54431(19) _cell_length_b 10.54431 _cell_length_c 10.54431 _cell_volume 1172.34(2) _computing_molecular_graphics ATOMS62 _computing_publication_material GSAS _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_detector_type PSD _diffrn_measurement_device_type Diffractometer _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.249 _diffrn_source Reactor _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_density_diffrn 6.69 _pd_block_id 2009-05-07T23:46|CEZR2O8|SNA|Dhruva _pd_calc_method 'Rietveld Refinement' _pd_char_colour Yellow _pd_instr_location ' Dhruva Reseach Reactor, Bhabha Atomic Research Centre' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 138.6 _pd_meas_2theta_range_min 6.0 _pd_meas_number_of_points 2653 _pd_meas_scan_method Step _pd_phase_name 'from F:/Ce2Zr2o7/Sali-2/80/ND/GSAS/P23/GS1/k-ce2zr2o8.cif' _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 137.9814 _pd_proc_2theta_range_min 5.3814 _pd_proc_info_datetime 2009-05-07T23:46:27 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 515.503 2: 18.9788 3: -1.57026 4: 58.9761 5: 11.6490 6: -3.50626 7: -3.97304 8: -22.1941 9: -0.283734 10: 3.29044 11: -12.2766 12: 1.70806 13: -8.84353 14: -14.7730 15: 3.03730 16: 6.64600 ; _pd_proc_ls_peak_cutoff 0.00800 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1809.380 #2(GV) = -338.538 #3(GW) = 235.140 #4(LX) = 0.000 #5(LY) = 17.527 #6(trns) = 0.000 #7(asym) = -16.3149 #8(shft) = 78.7156 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0080 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0500 _pd_proc_ls_prof_wR_expected 0.0336 _pd_proc_ls_prof_wR_factor 0.0664 _pd_proc_number_of_points 2653 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.99 _refine_ls_matrix_type full _refine_ls_number_parameters 27 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.05191 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.670 _reflns_d_resolution_low 7.456 _reflns_limit_h_max 16 _reflns_limit_h_min 1 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 10 _reflns_limit_l_min 0 _reflns_number_total 781 _cod_data_source_file cm902450q_si_003.cif _cod_data_source_block CEZR2O8_publ _cod_original_cell_volume 1172.34(6) _cod_database_code 4000077 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/2,-y+1/2,-z 5 -z,+x+1/2,-y+1/2 6 -y+1/2,-z,+x+1/2 7 -z+1/2,-x,+y+1/2 8 +y+1/2,-z+1/2,-x 9 -y,+z+1/2,-x+1/2 10 -x+1/2,-y,+z+1/2 11 +z+1/2,-x+1/2,-y 12 -x,+y+1/2,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ce Ce1 0.1347(15) 0.1347(15) 0.1347(15) 1.0 Uiso 0.00026 4 Ce Ce2 0.1359(13) 0.3658(16) 0.3684(15) 1.0 Uiso 0.00026 12 Zr Zr1 0.6287(11) 0.6287(11) 0.6287(11) 1.0 Uiso 0.00026 4 Zr Zr2 0.6232(10) 0.8729(12) 0.8656(8) 1.0 Uiso 0.00026 12 O- O1 -0.0002(16) -0.0002(16) -0.0002(16) 1.0 Uiso 0.00083(16) 4 O- O2 0.2553(11) 0.2553(11) 0.2553(11) 1.0 Uiso 0.00083(16) 4 O- O3 0.5051(12) 0.5051(12) 0.5051(12) 1.0 Uiso 0.00083(16) 4 O- O4 0.7369(8) 0.7369(8) 0.7369(8) 1.0 Uiso 0.00083(16) 4 O- O5 0.2511(11) 0.2607(11) -0.0129(7) 1.0 Uiso 0.00083(16) 12 O- O6 0.2539(12) 0.2329(10) 0.5399(7) 1.0 Uiso 0.00083(16) 12 O- O7 -0.0062(11) -0.0053(9) 0.2488(11) 1.0 Uiso 0.00083(16) 12 O- O8 -0.0044(12) 0.0000(15) 0.7645(7) 1.0 Uiso 0.00083(16) 12 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Ce+4 16.0 0.4840 International_Tables_Vol_C Zr+4 16.0 0.7160 International_Tables_Vol_C O-2 64.0 0.5805 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ce2 Ce1 Ce2 59.7(7) 1_555 . 2_555 N Ce2 Ce1 Ce2 59.7(7) 1_555 . 3_555 N Ce2 Ce1 O1 144.9(4) 1_555 . 1_555 N Ce2 Ce1 O2 35.1(4) 1_555 . 1_555 N Ce2 Ce1 O5 94.0(8) 1_555 . 1_555 N Ce2 Ce1 O5 40.95(35) 1_555 . 2_555 N Ce2 Ce1 O5 95.2(8) 1_555 . 3_555 N Ce2 Ce1 O7 94.5(5) 1_555 . 1_555 N Ce2 Ce1 O7 149.9(10) 1_555 . 2_555 N Ce2 Ce1 O7 95.1(5) 1_555 . 3_555 N Ce2 Ce1 Ce2 59.7(7) 2_555 . 3_555 N Ce2 Ce1 O1 144.9(4) 2_555 . 1_555 N Ce2 Ce1 O2 35.1(4) 2_555 . 1_555 N Ce2 Ce1 O5 95.2(8) 2_555 . 1_555 N Ce2 Ce1 O5 94.0(8) 2_555 . 2_555 N Ce2 Ce1 O5 40.95(35) 2_555 . 3_555 N Ce2 Ce1 O7 95.1(5) 2_555 . 1_555 N Ce2 Ce1 O7 94.5(5) 2_555 . 2_555 N Ce2 Ce1 O7 149.9(10) 2_555 . 3_555 N Ce2 Ce1 O1 144.9(4) 3_555 . 1_555 N Ce2 Ce1 O2 35.1(4) 3_555 . 1_555 N Ce2 Ce1 O5 40.95(35) 3_555 . 1_555 N Ce2 Ce1 O5 95.2(8) 3_555 . 2_555 N Ce2 Ce1 O5 94.0(8) 3_555 . 3_555 N Ce2 Ce1 O7 149.9(10) 3_555 . 1_555 N Ce2 Ce1 O7 95.1(5) 3_555 . 2_555 N Ce2 Ce1 O7 94.5(5) 3_555 . 3_555 N O1 Ce1 O2 179.9604 1_555 . 1_555 N O1 Ce1 O5 104.0(6) 1_555 . 1_555 N O1 Ce1 O5 104.0(6) 1_555 . 2_555 N O1 Ce1 O5 104.0(6) 1_555 . 3_555 N O1 Ce1 O7 65.1(6) 1_555 . 1_555 N O1 Ce1 O7 65.1(6) 1_555 . 2_555 N O1 Ce1 O7 65.1(6) 1_555 . 3_555 N O2 Ce1 O5 76.0(6) 1_555 . 1_555 N O2 Ce1 O5 76.0(6) 1_555 . 2_555 N O2 Ce1 O5 76.0(6) 1_555 . 3_555 N O2 Ce1 O7 114.9(6) 1_555 . 1_555 N O2 Ce1 O7 114.9(6) 1_555 . 2_555 N O2 Ce1 O7 114.9(6) 1_555 . 3_555 N O5 Ce1 O5 114.3(5) 1_555 . 2_555 N O5 Ce1 O5 114.3(5) 1_555 . 3_555 N O5 Ce1 O7 169.0(12) 1_555 . 1_555 N O5 Ce1 O7 71.80(35) 1_555 . 2_555 N O5 Ce1 O7 68.65(31) 1_555 . 3_555 N O5 Ce1 O5 114.3(5) 2_555 . 3_555 N O5 Ce1 O7 68.65(31) 2_555 . 1_555 N O5 Ce1 O7 169.0(12) 2_555 . 2_555 N O5 Ce1 O7 71.80(35) 2_555 . 3_555 N O5 Ce1 O7 71.80(35) 3_555 . 1_555 N O5 Ce1 O7 68.65(31) 3_555 . 2_555 N O5 Ce1 O7 169.0(12) 3_555 . 3_555 N O7 Ce1 O7 103.6(7) 1_555 . 2_555 N O7 Ce1 O7 103.6(7) 1_555 . 3_555 N O7 Ce1 O7 103.6(7) 2_555 . 3_555 N Ce1 Ce2 Ce2 60.16(35) 1_555 . 2_555 N Ce1 Ce2 Ce2 60.16(35) 1_555 . 3_555 N Ce1 Ce2 O1 144.0(8) 1_555 . 5_555 N Ce1 Ce2 O2 37.3(6) 1_555 . 1_555 N Ce1 Ce2 O5 43.24(30) 1_555 . 2_555 N Ce1 Ce2 O6 96.7(5) 1_555 . 1_555 N Ce1 Ce2 O6 100.4(6) 1_555 . 3_555 N Ce1 Ce2 O7 91.8(5) 1_555 . 12_555 N Ce1 Ce2 O8 151.9(7) 1_555 . 5_655 N Ce1 Ce2 O8 96.6(6) 1_555 . 9_545 N Ce2 Ce2 Ce2 60.0000(4) 2_555 . 3_555 N Ce2 Ce2 O1 145.8(10) 2_555 . 5_555 N Ce2 Ce2 O2 34.39(32) 2_555 . 1_555 N Ce2 Ce2 O5 96.4(4) 2_555 . 2_555 N Ce2 Ce2 O6 44.5(5) 2_555 . 1_555 N Ce2 Ce2 O6 103.2(6) 2_555 . 3_555 N Ce2 Ce2 O7 146.9(8) 2_555 . 12_555 N Ce2 Ce2 O8 95.9(4) 2_555 . 5_655 N Ce2 Ce2 O8 97.0(9) 2_555 . 9_545 N Ce2 Ce2 O1 144.2(10) 3_555 . 5_555 N Ce2 Ce2 O2 34.39(32) 3_555 . 1_555 N Ce2 Ce2 O5 97.7(4) 3_555 . 2_555 N Ce2 Ce2 O6 99.3(4) 3_555 . 1_555 N Ce2 Ce2 O6 48.9(6) 3_555 . 3_555 N Ce2 Ce2 O7 91.8(10) 3_555 . 12_555 N Ce2 Ce2 O8 96.1(5) 3_555 . 5_655 N Ce2 Ce2 O8 152.7(7) 3_555 . 9_545 N O1 Ce2 O2 178.5(11) 5_555 . 1_555 N O1 Ce2 O5 100.8(7) 5_555 . 2_555 N O1 Ce2 O6 101.3(9) 5_555 . 1_555 N O1 Ce2 O6 95.3(6) 5_555 . 3_555 N O1 Ce2 O7 67.3(7) 5_555 . 12_555 N O1 Ce2 O8 64.2(5) 5_555 . 5_655 N O1 Ce2 O8 63.1(5) 5_555 . 9_545 N O2 Ce2 O5 80.5(7) 1_555 . 2_555 N O2 Ce2 O6 78.9(5) 1_555 . 1_555 N O2 Ce2 O6 83.3(7) 1_555 . 3_555 N O2 Ce2 O7 112.5(9) 1_555 . 12_555 N O2 Ce2 O8 114.6(8) 1_555 . 5_655 N O2 Ce2 O8 118.3(8) 1_555 . 9_545 N O5 Ce2 O6 112.9(8) 2_555 . 1_555 N O5 Ce2 O6 116.3(8) 2_555 . 3_555 N O5 Ce2 O7 68.6(5) 2_555 . 12_555 N O5 Ce2 O8 164.8(6) 2_555 . 5_655 N O5 Ce2 O8 68.6(6) 2_555 . 9_545 N O6 Ce2 O6 123.5(9) 1_555 . 3_555 N O6 Ce2 O7 168.3(7) 1_555 . 12_555 N O6 Ce2 O8 70.8(6) 1_555 . 5_655 N O6 Ce2 O8 67.3(7) 1_555 . 9_545 N O6 Ce2 O7 62.2(7) 3_555 . 12_555 N O6 Ce2 O8 69.1(7) 3_555 . 5_655 N O6 Ce2 O8 158.2(6) 3_555 . 9_545 N O7 Ce2 O8 104.8(8) 12_555 . 5_655 N O7 Ce2 O8 103.9(7) 12_555 . 9_545 N O8 Ce2 O8 101.1(8) 5_655 . 9_545 N O3 Zr1 O4 180.0 1_555 . 1_555 N O3 Zr1 O5 111.7(6) 1_555 . 7_565 N O3 Zr1 O5 111.7(6) 1_555 . 8_556 N O3 Zr1 O5 111.7(6) 1_555 . 12_655 N O3 Zr1 O7 69.1(6) 1_555 . 4_556 N O3 Zr1 O7 69.1(6) 1_555 . 5_655 N O3 Zr1 O7 69.1(6) 1_555 . 6_565 N O4 Zr1 O5 68.3(6) 1_555 . 7_565 N O4 Zr1 O5 68.3(6) 1_555 . 8_556 N O4 Zr1 O5 68.3(6) 1_555 . 12_655 N O4 Zr1 O7 110.9(6) 1_555 . 4_556 N O4 Zr1 O7 110.9(6) 1_555 . 5_655 N O4 Zr1 O7 110.9(6) 1_555 . 6_565 N O5 Zr1 O5 107.1(6) 7_565 . 8_556 N O5 Zr1 O5 107.1(6) 7_565 . 12_655 N O5 Zr1 O7 68.76(34) 7_565 . 4_556 N O5 Zr1 O7 175.5(4) 7_565 . 5_655 N O5 Zr1 O7 76.15(32) 7_565 . 6_565 N O5 Zr1 O5 107.1(6) 8_556 . 12_655 N O5 Zr1 O7 76.15(32) 8_556 . 4_556 N O5 Zr1 O7 68.76(34) 8_556 . 5_655 N O5 Zr1 O7 175.5(4) 8_556 . 6_565 N O5 Zr1 O7 175.5(4) 12_655 . 4_556 N O5 Zr1 O7 76.15(32) 12_655 . 5_655 N O5 Zr1 O7 68.76(34) 12_655 . 6_565 N O7 Zr1 O7 108.1(6) 4_556 . 5_655 N O7 Zr1 O7 108.1(6) 4_556 . 6_565 N O7 Zr1 O7 108.1(6) 5_655 . 6_565 N O3 Zr2 O4 176.4(8) 5_656 . 1_555 N O3 Zr2 O5 110.9(6) 5_656 . 7_565 N O3 Zr2 O6 115.7(6) 5_656 . 8_566 N O3 Zr2 O6 118.0(6) 5_656 . 12_656 N O3 Zr2 O7 68.6(6) 5_656 . 10_565 N O3 Zr2 O8 72.6(5) 5_656 . 2_566 N O3 Zr2 O8 72.5(4) 5_656 . 8_566 N O4 Zr2 O5 65.5(5) 1_555 . 7_565 N O4 Zr2 O6 66.6(4) 1_555 . 8_566 N O4 Zr2 O6 62.89(34) 1_555 . 12_656 N O4 Zr2 O7 110.5(5) 1_555 . 10_565 N O4 Zr2 O8 110.8(5) 1_555 . 2_566 N O4 Zr2 O8 105.1(6) 1_555 . 8_566 N O5 Zr2 O6 106.7(6) 7_565 . 8_566 N O5 Zr2 O6 98.6(6) 7_565 . 12_656 N O5 Zr2 O7 77.8(4) 7_565 . 10_565 N O5 Zr2 O8 173.0(5) 7_565 . 2_566 N O5 Zr2 O8 69.2(6) 7_565 . 8_566 N O6 Zr2 O6 105.1(7) 8_566 . 12_656 N O6 Zr2 O7 71.0(6) 8_566 . 10_565 N O6 Zr2 O8 76.2(6) 8_566 . 2_566 N O6 Zr2 O8 171.7(6) 8_566 . 8_566 N O6 Zr2 O7 173.4(5) 12_656 . 10_565 N O6 Zr2 O8 74.5(4) 12_656 . 2_566 N O6 Zr2 O8 69.1(6) 12_656 . 8_566 N O7 Zr2 O8 109.1(6) 10_565 . 2_566 N O7 Zr2 O8 114.1(7) 10_565 . 8_566 N O8 Zr2 O8 107.1(6) 2_566 . 8_566 N Ce1 O1 Ce2 110.1(7) 1_555 . 7_554 N Ce1 O1 Ce2 110.1(7) 1_555 . 8_455 N Ce1 O1 Ce2 110.1(7) 1_555 . 12_545 N Ce2 O1 Ce2 108.9(7) 7_554 . 8_455 N Ce2 O1 Ce2 108.9(7) 7_554 . 12_545 N Ce2 O1 Ce2 108.9(7) 8_455 . 12_545 N Ce1 O2 Ce2 107.7(7) 1_555 . 1_555 N Ce1 O2 Ce2 107.7(7) 1_555 . 2_555 N Ce1 O2 Ce2 107.7(7) 1_555 . 3_555 N Ce2 O2 Ce2 111.2(6) 1_555 . 2_555 N Ce2 O2 Ce2 111.2(6) 1_555 . 3_555 N Ce2 O2 Ce2 111.2(6) 2_555 . 3_555 N Zr1 O3 Zr2 109.7(5) 1_555 . 7_664 N Zr1 O3 Zr2 109.7(5) 1_555 . 8_466 N Zr1 O3 Zr2 109.7(5) 1_555 . 12_646 N Zr2 O3 Zr2 109.3(5) 7_664 . 8_466 N Zr2 O3 Zr2 109.3(5) 7_664 . 12_646 N Zr2 O3 Zr2 109.3(5) 8_466 . 12_646 N Zr1 O4 Zr2 113.4(5) 1_555 . 1_555 N Zr1 O4 Zr2 113.4(5) 1_555 . 2_555 N Zr1 O4 Zr2 113.4(5) 1_555 . 3_555 N Zr2 O4 Zr2 105.2(5) 1_555 . 2_555 N Zr2 O4 Zr2 105.2(5) 1_555 . 3_555 N Zr2 O4 Zr2 105.2(5) 2_555 . 3_555 N Ce1 O5 Ce2 95.8(5) 1_555 . 3_555 N Ce1 O5 Zr1 107.5(6) 1_555 . 5_645 N Ce1 O5 Zr2 109.8(6) 1_555 . 9_645 N Ce2 O5 Zr1 112.5(7) 3_555 . 5_645 N Ce2 O5 Zr2 117.1(7) 3_555 . 9_645 N Zr1 O5 Zr2 112.5(5) 5_645 . 9_645 N Ce2 O6 Ce2 86.5(5) 1_555 . 2_555 N Ce2 O6 Zr2 109.8(8) 1_555 . 5_646 N Ce2 O6 Zr2 103.6(6) 1_555 . 12_646 N Ce2 O6 Zr2 115.5(7) 2_555 . 5_646 N Ce2 O6 Zr2 109.4(7) 2_555 . 12_646 N Zr2 O6 Zr2 124.5(5) 5_646 . 12_646 N Ce1 O7 Ce2 117.5(7) 1_555 . 12_545 N Ce1 O7 Zr1 104.1(4) 1_555 . 4_456 N Ce1 O7 Zr2 103.4(5) 1_555 . 10_564 N Ce2 O7 Zr1 109.5(6) 12_545 . 4_456 N Ce2 O7 Zr2 109.8(7) 12_545 . 10_564 N Zr1 O7 Zr2 112.5(5) 4_456 . 10_564 N Ce2 O8 Ce2 123.9(5) 7_555 . 8_456 N Ce2 O8 Zr2 104.7(8) 7_555 . 3_445 N Ce2 O8 Zr2 103.6(5) 7_555 . 5_646 N Ce2 O8 Zr2 109.1(6) 8_456 . 3_445 N Ce2 O8 Zr2 108.6(8) 8_456 . 5_646 N Zr2 O8 Zr2 105.5(4) 3_445 . 5_646 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ce1 Ce2 3.465(21) . 1_555 N Ce1 Ce2 3.465(21) . 2_555 N Ce1 Ce2 3.465(21) . 3_555 N Ce1 Ce2 4.023(19) . 7_554 N Ce1 Ce2 4.023(19) . 8_455 N Ce1 Ce2 4.023(19) . 12_545 N Ce1 Zr1 3.7339(15) . 4_456 N Ce1 Zr1 3.7339(15) . 5_645 N Ce1 Zr1 3.7339(15) . 6_564 N Ce1 Zr2 3.652(8) . 9_645 N Ce1 Zr2 3.652(8) . 10_564 N Ce1 Zr2 3.652(8) . 11_456 N Ce1 O1 2.46(4) . 1_555 N Ce1 O2 2.202(33) . 1_555 N Ce1 O5 2.386(12) . 1_555 N Ce1 O5 2.386(12) . 2_555 N Ce1 O5 2.386(12) . 3_555 N Ce1 O7 2.415(12) . 1_555 N Ce1 O7 2.415(12) . 2_555 N Ce1 O7 2.415(12) . 3_555 N Ce2 Ce1 3.465(21) . 1_555 N Ce2 Ce1 4.023(19) . 5_555 N Ce2 Ce2 3.448(19) . 2_555 N Ce2 Ce2 3.448(19) . 3_555 N Ce2 Ce2 3.977(20) . 6_565 N Ce2 Ce2 3.977(20) . 11_456 N Ce2 Zr1 3.765(13) . 6_564 N Ce2 Zr2 3.701(22) . 4_466 N Ce2 Zr2 3.740(27) . 5_646 N Ce2 Zr2 3.778(25) . 8_466 N Ce2 Zr2 3.715(20) . 10_564 N Ce2 Zr2 3.785(16) . 12_646 N Ce2 O1 2.444(12) . 5_555 N Ce2 O2 2.089(12) . 1_555 N Ce2 O5 2.283(18) . 2_555 N Ce2 O6 2.605(18) . 1_555 N Ce2 O6 2.423(23) . 3_555 N Ce2 O7 2.290(17) . 12_555 N Ce2 O8 2.214(20) . 5_655 N Ce2 O8 2.292(25) . 9_545 N Zr1 Ce1 3.7339(15) . 4_556 N Zr1 Ce1 3.7339(15) . 5_655 N Zr1 Ce1 3.7339(15) . 6_565 N Zr1 Ce2 3.765(13) . 9_655 N Zr1 Ce2 3.765(13) . 10_565 N Zr1 Ce2 3.765(13) . 11_556 N Zr1 Zr2 3.589(13) . 1_555 N Zr1 Zr2 3.589(13) . 2_555 N Zr1 Zr2 3.589(13) . 3_555 N Zr1 O3 2.257(26) . 1_555 N Zr1 O4 1.977(26) . 1_555 N Zr1 O5 2.244(13) . 7_565 N Zr1 O5 2.244(13) . 8_556 N Zr1 O5 2.244(13) . 12_655 N Zr1 O7 2.320(13) . 4_556 N Zr1 O7 2.320(13) . 5_655 N Zr1 O7 2.320(13) . 6_565 N Zr2 Ce1 3.652(8) . 6_565 N Zr2 Ce2 3.701(22) . 4_566 N Zr2 Ce2 3.778(25) . 5_656 N Zr2 Ce2 3.740(27) . 8_566 N Zr2 Ce2 3.715(20) . 10_565 N Zr2 Ce2 3.785(16) . 12_656 N Zr2 Zr1 3.589(13) . 1_555 N Zr2 O3 2.373(10) . 5_656 N Zr2 O4 2.310(10) . 1_555 N Zr2 O5 2.071(16) . 7_565 N Zr2 O6 1.942(16) . 8_566 N Zr2 O6 2.202(14) . 12_656 N Zr2 O7 2.234(12) . 10_565 N Zr2 O8 2.429(16) . 2_566 N Zr2 O8 2.434(18) . 8_566 N O1 Ce1 2.46(4) . 1_555 N O1 Ce2 2.444(12) . 7_554 N O1 Ce2 2.444(12) . 8_455 N O1 Ce2 2.444(12) . 12_545 N O2 Ce1 2.202(33) . 1_555 N O2 Ce2 2.089(12) . 1_555 N O2 Ce2 2.089(12) . 2_555 N O2 Ce2 2.089(12) . 3_555 N O3 Zr1 2.257(26) . 1_555 N O3 Zr2 2.373(10) . 7_664 N O3 Zr2 2.373(10) . 8_466 N O3 Zr2 2.373(10) . 12_646 N O4 Zr1 1.977(26) . 1_555 N O4 Zr2 2.310(10) . 1_555 N O4 Zr2 2.310(10) . 2_555 N O4 Zr2 2.310(10) . 3_555 N O5 Ce1 2.386(12) . 1_555 N O5 Ce2 2.283(18) . 3_555 N O5 Zr1 2.244(13) . 5_645 N O5 Zr2 2.071(16) . 9_645 N O6 Ce2 2.605(18) . 1_555 N O6 Ce2 2.423(23) . 2_555 N O6 Zr2 1.942(16) . 5_646 N O6 Zr2 2.202(14) . 12_646 N O7 Ce1 2.415(12) . 1_555 N O7 Ce2 2.290(17) . 12_545 N O7 Zr1 2.320(13) . 4_456 N O7 Zr2 2.234(12) . 10_564 N O8 Ce2 2.292(25) . 7_555 N O8 Ce2 2.214(20) . 8_456 N O8 Zr2 2.429(16) . 3_445 N O8 Zr2 2.434(18) . 5_646 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 456.0 0.002193 454.11606 454.11606 433.0 0.002309 454.65982 454.65982 423.0 0.002364 455.18463 455.18463 442.0 0.002262 455.69131 455.69131 440.0 0.002273 456.18030 456.18030 433.0 0.002309 456.65228 456.65228 444.0 0.002252 457.10767 457.10767 470.0 0.002128 457.54718 457.54718 474.0 0.002110 457.97116 457.97116 453.0 0.002208 458.38028 458.38028 494.0 0.002024 458.77502 458.77502 501.0 0.001996 459.15579 459.15579 463.0 0.002160 459.52304 459.52304 443.0 0.002257 459.87732 459.87732 452.0 0.002212 460.21902 460.21902 471.0 0.002123 460.54861 460.54861 474.0 0.002110 460.86642 460.86642 450.0 0.002222 461.17294 461.17294 429.0 0.002331 461.46854 461.46854 466.0 0.002146 461.75360 461.75360 471.0 0.002123 462.02844 462.02844 464.0 0.002155 462.29349 462.29349 492.0 0.002033 462.54901 462.54901 456.0 0.002193 462.79544 462.79544 453.0 0.002208 463.03317 463.03317 493.0 0.002028 463.26224 463.26224 491.0 0.002037 463.48322 463.48322 427.0 0.002342 463.69641 463.69641 468.0 0.002137 463.90189 463.90189 481.0 0.002079 464.10001 464.10001 428.0 0.002336 464.29114 464.29114 442.0 0.002262 464.47549 464.47549 482.0 0.002075 464.65335 464.65335 461.0 0.002169 464.82486 464.82486 431.0 0.002320 464.99030 464.99030 459.0 0.002179 465.14996 465.14996 467.0 0.002141 465.30402 465.30402 445.0 0.002247 465.45270 465.45270 446.0 0.002242 465.59613 465.59613 467.0 0.002141 465.73462 465.73462 453.0 0.002208 465.86841 465.86841 472.0 0.002119 465.99741 465.99741 487.0 0.002053 466.12216 466.12216 460.0 0.002174 466.24249 466.24249 434.0 0.002304 466.35895 466.35895 475.0 0.002105 466.47134 466.47134 492.0 0.002033 466.57999 466.57999 474.0 0.002110 466.68509 466.68509 483.0 0.002070 466.78662 466.78662 489.0 0.002045 466.88489 466.88489 480.0 0.002083 466.97995 466.97995 475.0 0.002105 467.07190 467.07190 477.0 0.002096 467.16092 467.16092 464.0 0.002155 467.24716 467.24716 491.0 0.002037 467.33072 467.33072 494.0 0.002024 467.41171 467.41171 454.0 0.002203 467.49002 467.49002 467.0 0.002141 467.56613 467.59543 474.0 0.002110 467.63983 467.67618 476.0 0.002101 467.71136 467.76199 484.0 0.002066 467.78082 467.86340 482.0 0.002075 467.84839 468.00238 506.0 0.001976 467.91385 468.21783 499.0 0.002004 467.97757 468.56921 454.0 0.002203 468.03943 469.12723 453.0 0.002208 468.09964 469.95096 499.0 0.002004 468.15826 471.05054 523.0 0.001912 468.21524 472.35373 512.0 0.001953 468.27084 473.69955 511.0 0.001957 468.32492 474.87354 521.0 0.001919 468.37772 475.68430 512.0 0.001953 468.42914 476.04016 503.0 0.001988 468.47937 475.97366 508.0 0.001969 468.52841 475.60629 464.0 0.002155 468.57620 475.08932 466.0 0.002146 468.62292 474.54990 502.0 0.001992 468.66867 474.06506 499.0 0.002004 468.71335 473.66483 486.0 0.002058 468.75714 473.34634 473.0 0.002114 468.79993 473.08926 469.0 0.002132 468.84192 472.87115 478.0 0.002092 468.88300 472.67325 477.0 0.002096 468.92325 472.47491 473.0 0.002114 468.96274 472.24875 472.0 0.002119 469.00156 471.96616 479.0 0.002088 469.03961 471.61230 485.0 0.002062 469.07697 471.20071 483.0 0.002070 469.11377 470.76877 461.0 0.002169 469.14984 470.36121 444.0 0.002252 469.18546 470.01636 481.0 0.002079 469.22049 469.75522 491.0 0.002037 469.25485 469.57938 479.0 0.002088 469.28873 469.47668 481.0 0.002079 469.32224 469.42865 483.0 0.002070 469.35519 469.41660 496.0 0.002016 469.38770 469.42584 477.0 0.002096 469.41971 469.44632 442.0 0.002262 469.45142 469.47223 473.0 0.002114 469.48279 469.50040 484.0 0.002066 469.51364 469.51364 476.0 0.002101 469.54425 470.92712 485.0 0.002062 469.57455 471.23688 496.0 0.002016 469.60449 471.78342 498.0 0.002008 469.63412 472.90741 512.0 0.001953 469.66345 475.34534 531.0 0.001883 469.69257 480.48056 514.0 0.001946 469.72137 490.51807 534.0 0.001873 469.75003 508.32751 571.0 0.001751 469.77841 536.68164 596.0 0.001678 469.80661 576.87408 649.0 0.001541 469.83456 627.19122 676.0 0.001479 469.86246 682.13293 700.0 0.001429 469.89017 733.20691 747.0 0.001339 469.91772 771.57544 771.0 0.001297 469.94516 791.59509 768.0 0.001302 469.97244 792.83356 776.0 0.001289 469.99963 779.28680 785.0 0.001274 470.02679 757.04614 720.0 0.001389 470.05389 731.94336 614.0 0.001629 470.08078 707.92554 546.0 0.001832 470.10779 686.68286 547.0 0.001828 470.13458 668.27863 552.0 0.001812 470.16159 651.78076 515.0 0.001942 470.18851 635.62555 475.0 0.002105 470.21542 618.12164 475.0 0.002105 470.24246 598.17615 475.0 0.002105 470.26938 576.02539 468.0 0.002137 470.29645 553.13239 463.0 0.002160 470.32361 531.44196 472.0 0.002119 470.35089 512.70361 490.0 0.002041 470.37823 497.96231 479.0 0.002088 470.40570 487.37677 454.0 0.002203 470.43329 480.41476 457.0 0.002188 470.46100 476.20630 479.0 0.002088 470.48904 473.85663 483.0 0.002070 470.51709 472.63284 477.0 0.002096 470.54547 472.02606 488.0 0.002049 470.57397 471.93063 485.0 0.002062 470.60281 470.85272 483.0 0.002070 470.63187 470.97256 493.0 0.002028 470.66119 471.19495 498.0 0.002008 470.69080 471.63852 481.0 0.002079 470.72083 472.51053 469.0 0.002132 470.75104 474.11450 482.0 0.002075 470.78177 476.80539 496.0 0.002016 470.81281 480.86545 497.0 0.002012 470.84409 486.32443 504.0 0.001984 470.87598 492.80109 505.0 0.001980 470.90820 499.47250 464.0 0.002155 470.94089 505.25302 468.0 0.002137 470.97400 509.17349 492.0 0.002033 471.00781 510.77145 490.0 0.002041 471.04196 510.20935 504.0 0.001984 471.07669 508.09128 501.0 0.001996 471.11200 505.14963 500.0 0.002000 471.14783 501.99817 515.0 0.001942 471.18436 499.00266 484.0 0.002066 471.22147 496.23917 463.0 0.002160 471.25928 493.56699 479.0 0.002088 471.29770 490.77518 500.0 0.002000 471.33685 487.75961 504.0 0.001984 471.37668 484.60791 484.0 0.002066 471.41736 481.52954 475.0 0.002105 471.45871 478.75534 508.0 0.001969 471.50089 476.46463 515.0 0.001942 471.54391 474.73480 496.0 0.002016 471.58780 473.53961 477.0 0.002096 471.63254 472.78528 470.0 0.002128 471.67822 472.35361 474.0 0.002110 471.72476 472.18079 478.0 0.002092 471.77228 472.09747 478.0 0.002092 471.82077 472.09082 484.0 0.002066 471.87027 472.13721 504.0 0.001984 471.92081 472.24045 499.0 0.002004 471.97235 472.31287 467.0 0.002141 472.02505 472.66040 487.0 0.002053 472.07883 473.22421 475.0 0.002105 472.13379 474.07376 437.0 0.002288 472.18994 475.23627 446.0 0.002242 472.24722 476.65912 481.0 0.002079 472.30573 478.19159 477.0 0.002096 472.36554 479.60681 452.0 0.002212 472.42657 480.67154 468.0 0.002137 472.48892 481.24176 471.0 0.002123 472.55267 481.31070 459.0 0.002179 472.61768 480.98676 464.0 0.002155 472.68411 480.43219 496.0 0.002016 472.75201 479.78738 501.0 0.001996 472.82129 479.12445 471.0 0.002123 472.89221 478.44824 455.0 0.002198 472.96454 477.73672 499.0 0.002004 473.03827 476.99310 514.0 0.001946 473.11380 476.25452 496.0 0.002016 473.19080 475.56931 492.0 0.002033 473.26941 474.98151 487.0 0.002053 473.34970 474.52026 480.0 0.002083 473.43173 474.19336 477.0 0.002096 473.51544 473.98956 476.0 0.002101 473.60077 474.13602 477.0 0.002096 473.68805 474.15567 482.0 0.002075 473.77701 474.26074 491.0 0.002037 473.86786 474.47778 498.0 0.002008 473.96048 474.83920 489.0 0.002045 474.05505 475.62506 493.0 0.002028 474.15146 477.04816 512.0 0.001953 474.24994 479.47903 489.0 0.002045 474.35028 483.28894 463.0 0.002160 474.45270 488.68542 471.0 0.002123 474.55716 495.51685 501.0 0.001996 474.66364 503.14719 505.0 0.001980 474.77206 510.50476 504.0 0.001984 474.88278 516.37177 507.0 0.001972 474.99557 519.85126 505.0 0.001980 475.11044 520.69897 514.0 0.001946 475.22754 519.28998 520.0 0.001923 475.34683 516.34253 504.0 0.001984 475.46848 512.55695 478.0 0.002092 475.59241 508.37418 472.0 0.002119 475.71851 503.96078 484.0 0.002066 475.84698 499.40005 495.0 0.002020 475.97775 494.86148 492.0 0.002033 476.11102 490.58176 496.0 0.002016 476.24661 486.79404 499.0 0.002004 476.38455 483.67960 483.0 0.002070 476.52505 481.31821 484.0 0.002066 476.66800 479.67514 492.0 0.002033 476.81345 478.63535 496.0 0.002016 476.96136 478.05042 501.0 0.001996 477.11191 477.77673 484.0 0.002066 477.26495 477.69720 468.0 0.002137 477.42062 477.72906 475.0 0.002105 477.57886 477.57886 485.0 0.002062 477.73978 477.73978 514.0 0.001946 477.90338 477.90338 518.0 0.001931 478.06955 478.06955 478.0 0.002092 478.23853 478.23853 492.0 0.002033 478.41019 478.41019 497.0 0.002012 478.58459 478.58459 468.0 0.002137 478.76169 478.76169 461.0 0.002169 478.94165 478.94165 475.0 0.002105 479.12448 479.12448 493.0 0.002028 479.31009 479.31009 500.0 0.002000 479.49844 479.49844 497.0 0.002012 479.68970 479.68970 503.0 0.001988 479.88391 479.88391 516.0 0.001938 480.08090 480.08090 516.0 0.001938 480.28082 480.28082 499.0 0.002004 480.48380 480.48380 506.0 0.001976 480.68961 480.68961 505.0 0.001980 480.89835 480.89835 464.0 0.002155 481.11014 481.17154 515.0 0.001942 481.32489 481.39789 538.0 0.001859 481.54260 481.63519 475.0 0.002105 481.76334 481.89365 459.0 0.002179 481.98724 482.19440 477.0 0.002096 482.21405 482.57532 499.0 0.002004 482.44400 483.09644 507.0 0.001972 482.67694 483.83514 491.0 0.002037 482.91290 484.86884 466.0 0.002146 483.15210 486.24127 461.0 0.002169 483.39432 487.92377 484.0 0.002066 483.63965 489.79156 485.0 0.002062 483.88803 491.63138 486.0 0.002058 484.13974 493.19229 500.0 0.002000 484.39444 494.27298 502.0 0.001992 484.65225 494.79303 497.0 0.002012 484.91339 494.78546 508.0 0.001969 485.17749 494.34244 522.0 0.001916 485.44485 493.57477 492.0 0.002033 485.71533 492.61017 489.0 0.002045 485.98904 491.59045 516.0 0.001938 486.26587 490.63489 515.0 0.001942 486.54602 489.81955 509.0 0.001965 486.82928 489.18344 509.0 0.001965 487.11572 488.93970 501.0 0.001996 487.40533 488.72385 468.0 0.002137 487.69827 488.70306 451.0 0.002217 487.99423 488.88657 461.0 0.002169 488.29349 489.32074 483.0 0.002070 488.59595 490.10895 497.0 0.002012 488.90155 491.42007 496.0 0.002016 489.21033 493.46552 493.0 0.002028 489.52249 496.43112 501.0 0.001996 489.83768 500.32120 502.0 0.001992 490.15610 505.06866 512.0 0.001953 490.47778 510.16055 529.0 0.001890 490.80258 514.92065 526.0 0.001901 491.13055 518.62891 512.0 0.001953 491.46167 520.78265 504.0 0.001984 491.79602 521.24237 508.0 0.001969 492.13364 520.16260 507.0 0.001972 492.47418 517.84967 511.0 0.001957 492.81799 514.69745 518.0 0.001931 493.16504 511.16678 517.0 0.001934 493.51520 507.68497 503.0 0.001988 493.86838 504.55072 485.0 0.002062 494.22470 502.01389 480.0 0.002083 494.58432 500.00772 493.0 0.002028 494.94678 498.59964 506.0 0.001976 495.31253 497.73569 512.0 0.001953 495.68137 497.34244 509.0 0.001965 496.05310 497.35831 494.0 0.002024 496.42807 497.75433 496.0 0.002016 496.80603 498.53796 504.0 0.001984 497.18692 499.73767 497.0 0.002012 497.57083 501.36639 506.0 0.001976 497.95782 503.37543 508.0 0.001969 498.34790 505.47867 494.0 0.002024 498.74078 507.73306 484.0 0.002066 499.13654 509.68216 484.0 0.002066 499.53537 511.07184 503.0 0.001988 499.93710 511.77594 519.0 0.001927 500.34174 511.80719 488.0 0.002049 500.74930 511.26993 511.0 0.001957 501.15967 510.32312 553.0 0.001808 501.57294 509.16461 525.0 0.001905 501.98901 507.98764 514.0 0.001946 502.40793 506.93533 518.0 0.001931 502.82962 507.41168 523.0 0.001912 503.25403 507.13748 533.0 0.001876 503.68109 507.37549 524.0 0.001908 504.11096 508.38736 513.0 0.001949 504.54346 510.66013 532.0 0.001880 504.97882 514.99548 587.0 0.001704 505.41675 522.50293 601.0 0.001664 505.85721 534.40686 607.0 0.001647 506.30023 551.62244 668.0 0.001497 506.74606 574.18359 719.0 0.001391 507.19427 600.74207 756.0 0.001323 507.64502 628.34546 790.0 0.001266 508.09845 653.08099 818.0 0.001222 508.55389 670.80811 844.0 0.001185 509.01218 678.88538 857.0 0.001167 509.47278 676.75439 847.0 0.001181 509.93570 680.39777 812.0 0.001232 510.40091 663.93671 767.0 0.001304 510.86865 643.82910 732.0 0.001366 511.33844 623.28131 710.0 0.001408 511.81067 605.04797 670.0 0.001493 512.28522 591.52112 666.0 0.001502 512.76172 585.46393 697.0 0.001435 513.24060 591.22284 720.0 0.001389 513.72150 616.49066 823.0 0.001215 514.20447 674.18793 979.0 0.001021 514.68951 783.24451 1178.0 0.000849 515.17670 966.59210 1499.0 0.000667 515.66589 1245.04395 1842.0 0.000543 516.15704 1627.47668 2208.0 0.000453 516.65002 2100.32788 2647.0 0.000378 517.14502 2621.12964 3081.0 0.0003246 517.64178 3120.58276 3430.0 0.0002915 518.14050 3516.41187 3626.0 0.0002758 518.64075 3743.59424 3617.0 0.0002765 519.14301 3771.53540 3384.0 0.0002955 519.64697 3608.42188 3037.0 0.0003293 520.15253 3289.41992 2628.0 0.000381 520.65979 2869.23730 2104.0 0.000475 521.16876 2410.33862 1603.0 0.000624 521.67914 1966.25000 1204.0 0.000831 522.19116 1573.53442 912.0 0.001096 522.70459 1252.18335 731.0 0.001368 523.21948 1007.42944 636.0 0.001572 523.73590 833.16101 593.0 0.001686 524.25354 716.86292 577.0 0.001733 524.77252 644.08258 582.0 0.001718 525.29297 601.44122 559.0 0.001789 525.81445 578.17346 520.0 0.001923 526.33734 566.51233 535.0 0.001869 526.86127 561.32825 542.0 0.001845 527.38641 559.44409 521.0 0.001919 527.91260 558.95044 509.0 0.001965 528.43988 542.05865 543.0 0.001842 528.96814 543.24585 552.0 0.001812 529.49731 543.83734 538.0 0.001859 530.02740 543.36646 545.0 0.001835 530.55847 542.29767 534.0 0.001873 531.09033 540.90753 522.0 0.001916 531.62299 539.47876 532.0 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1204.28589 1260.0 0.000794 540.89349 1214.37427 1278.0 0.000782 541.64148 1223.65100 1287.0 0.000777 542.39508 1232.04004 1260.0 0.000794 543.15448 1239.35022 1241.0 0.000806 543.91913 1245.76013 1255.0 0.000797 544.68945 1251.08167 1265.0 0.000791 545.46490 1255.63489 1253.0 0.000798 546.24561 1258.62158 1251.0 0.000799 547.03131 1260.37244 1273.0 0.000786 547.82166 1260.85437 1273.0 0.000786 548.61700 1260.04736 1286.0 0.000778 549.41687 1257.94312 1298.0 0.000770 550.22137 1254.54211 1263.0 0.000792 551.03003 1249.53259 1242.0 0.000805 551.84259 1243.60083 1236.0 0.000809 552.65955 1236.45264 1223.0 0.000818 553.48016 1228.13354 1200.0 0.000833 554.30444 1218.70105 1196.0 0.000836 555.13226 1208.21997 1213.0 0.000824 555.96326 1197.30469 1218.0 0.000821 556.79755 1184.95898 1183.0 0.000845 557.63458 1171.79871 1158.0 0.000864 558.47449 1157.91028 1147.0 0.000872 559.31702 1142.89612 1122.0 0.000891 560.16156 1127.82922 1123.0 0.000890 561.00848 1112.30591 1128.0 0.000887 561.85718 1096.41577 1115.0 0.000897 562.70782 1080.25085 1098.0 0.000911 563.55994 1063.89905 1052.0 0.000951 564.41296 1047.44739 1017.0 0.000983 565.26727 1030.97986 1009.0 0.000991 566.12256 1014.75793 942.0 0.001062 566.97821 998.50159 930.0 0.001075 567.83423 982.23218 950.0 0.001053 568.68994 966.48077 898.0 0.001114 569.54602 951.07947 902.0 0.001109 570.40143 936.08569 911.0 0.001098 571.25623 921.55511 872.0 0.001147 572.10999 907.53583 844.0 0.001185 572.96234 894.07117 862.0 0.001160 573.81360 881.19989 861.0 0.001161 574.66272 868.95410 820.0 0.001220 575.50989 857.36078 835.0 0.001198 576.35455 845.91510 824.0 0.001214 577.19653 835.70465 802.0 0.001247 578.03564 826.19708 822.0 0.001217 578.87140 817.39978 815.0 0.001227 579.70361 809.31390 788.0 0.001269 580.53192 801.93854 778.0 0.001285 581.35583 795.26672 794.0 0.001259 582.17529 789.28857 792.0 0.001263 582.98975 783.99091 788.0 0.001269 583.79919 779.35767 785.0 0.001274 584.60284 775.36810 752.0 0.001330 585.40057 772.00110 756.0 0.001323 586.19208 770.38440 790.0 0.001266 586.97723 768.20471 801.0 0.001248 587.75507 766.56946 773.0 0.001294 588.52588 765.44977 772.0 0.001295 589.28851 764.81506 790.0 0.001266 590.04321 764.63428 785.0 0.001274 590.78961 764.87585 796.0 0.001256 591.52716 765.50897 800.0 0.001250 592.25519 766.50067 780.0 0.001282 592.97375 767.81964 763.0 0.001311 593.68219 769.43451 787.0 0.001271 594.38013 771.31415 796.0 0.001256 595.06750 773.42950 780.0 0.001282 595.74335 775.75024 797.0 0.001255 596.40747 778.34180 815.0 0.001227 597.05969 780.99152 806.0 0.001241 597.69940 783.76556 790.0 0.001266 598.32605 786.63904 819.0 0.001221 598.93921 789.58765 852.0 0.001174 599.53857 792.28143 847.0 0.001181 600.12360 795.32227 816.0 0.001225 600.69421 798.37689 809.0 0.001236 601.24939 801.42609 820.0 0.001220 601.78912 804.45508 829.0 0.001206 602.31262 807.44806 835.0 0.001198 602.81952 810.39172 843.0 0.001186 603.30975 813.27362 824.0 0.001214 603.78223 816.36774 819.0 0.001221 604.23676 819.09705 858.0 0.001166 604.67291 821.29340 840.0 0.001190 605.09003 823.83917 847.0 0.001181 605.48785 826.27698 877.0 0.001140 605.86578 828.60156 843.0 0.001186 606.22327 830.80603 817.0 0.001224 606.56006 832.88660 837.0 0.001195 606.87531 834.83813 864.0 0.001157 607.16870 836.65717 848.0 0.001179 607.43994 838.34052 846.0 0.001182 607.68811 839.88525 851.0 0.001175 607.91290 841.28949 853.0 0.001172 608.11389 841.85992 862.0 0.001160 608.29034 842.99011 852.0 0.001174 608.44208 843.97614 839.0 0.001192 608.56824 844.81677 830.0 0.001205 608.66840 845.51343 809.0 0.001236 608.74213 846.06628 823.0 0.001215 608.78888 846.47717 836.0 0.001196 608.80817 846.74829 829.0 0.001206 608.79926 846.88208 846.0 0.001182 608.76184 846.88129 863.0 0.001159 608.69525 846.44904 879.0 0.001138 608.59918 846.19556 883.0 0.001133 608.47278 845.81891 843.0 0.001186 608.31580 846.72345 832.0 0.001202 608.12744 846.13544 841.0 0.001189 607.90741 845.69824 840.0 0.001190 607.65515 844.90619 841.0 0.001189 607.37000 844.01886 807.0 0.001239 607.05139 843.04340 800.0 0.001250 606.69916 841.98767 837.0 0.001195 606.31238 840.85724 823.0 0.001215 605.89050 835.98602 824.0 0.001214 605.43323 834.79486 839.0 0.001192 604.94000 833.54913 832.0 0.001202 604.41028 832.25800 807.0 0.001239 603.84332 830.92828 800.0 0.001250 603.23895 829.56732 820.0 0.001220 602.59637 828.18317 847.0 0.001181 601.91510 827.04437 849.0 0.001178 601.19495 825.63855 813.0 0.001230 600.43512 824.23145 791.0 0.001264 599.63477 822.82806 804.0 0.001244 598.79413 820.73761 807.0 0.001239 597.91205 819.37415 828.0 0.001208 596.98871 818.03278 818.0 0.001222 596.02289 816.71741 780.0 0.001282 595.01440 815.43182 803.0 0.001245 593.96277 814.17932 819.0 0.001221 592.86749 812.96271 815.0 0.001227 591.72839 811.78363 812.0 0.001232 590.54468 810.64301 809.0 0.001236 589.31561 809.54047 811.0 0.001233 588.04120 808.54797 805.0 0.001242 586.72070 807.52643 799.0 0.001252 585.35455 806.54022 807.0 0.001239 583.94104 805.58594 788.0 0.001269 582.48010 804.65936 770.0 0.001299 580.97168 803.75848 783.0 0.001277 579.41498 802.87842 813.0 0.001230 577.81042 802.01587 837.0 0.001195 576.15656 801.16553 825.0 0.001212 574.45325 800.32214 805.0 0.001242 572.70044 799.48181 809.0 0.001236 570.89758 798.63922 783.0 0.001277 569.04492 797.79071 786.0 0.001272 567.14111 796.92950 810.0 0.001235 565.18597 796.05109 817.0 0.001224 563.17975 795.15106 817.0 0.001224 561.12164 794.22424 791.0 0.001264 559.01251 793.26611 788.0 0.001269 556.85028 792.26971 823.0 0.001215 554.63556 791.23157 823.0 0.001215 552.36816 790.14496 797.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 o 0.739 0.134 90.00 7.45595 0.39 1 1 1 o 9.075 11.737 103.50 6.08776 2.16 2 0 0 o 2.951 2.396 180.00 5.27215 0.39 2 1 0 o 0.038 0.028 0.00 4.71556 0.01 2 0 1 o 0.382 0.288 -90.00 4.71556 0.08 2 1 1 o 0.963 0.943 6.30 4.30470 0.34 2 2 0 o 1.141 0.526 0.00 3.72798 0.15 2 2 1 o 0.634 0.846 -90.93 3.51477 0.15 3 0 1 o 0.008 0.007 -90.00 3.33440 0.00 3 1 0 o 0.832 0.732 -90.00 3.33440 0.09 3 1 1 o 12.080 5.775 63.73 3.17923 2.38 2 2 2 o 339.824 359.340 -92.76 3.04388 20.51 3 0 2 o 0.041 0.092 0.00 2.92446 0.00 3 2 0 o 0.459 1.037 -90.00 2.92446 0.04 3 2 1 o 0.000 0.902 -170.71 2.81808 0.00 3 1 2 o 0.000 1.501 38.23 2.81808 0.00 4 0 0 o 207.656 265.960 0.00 2.63608 7.10 4 0 1 o 2.095 1.065 90.00 2.55737 0.14 3 2 2 o 2.557 1.300 163.79 2.55737 0.33 4 1 0 o 6.141 3.122 -180.00 2.55737 0.40 3 3 0 o 0.001 0.000 -90.00 2.48532 0.00 4 1 1 o 4.321 1.876 -176.54 2.48532 0.53 3 3 1 o 7.246 7.919 -137.54 2.41903 0.84 4 0 2 o 9.350 6.721 0.00 2.35778 0.52 4 2 0 o 5.788 4.161 0.00 2.35778 0.32 4 2 1 o 0.329 0.438 64.34 2.30096 0.03 4 1 2 o 4.742 6.315 -9.58 2.30096 0.50 3 3 2 o 2.715 1.471 103.80 2.24805 0.27 4 2 2 o 14.735 7.533 103.05 2.15235 1.36 4 3 0 o 0.476 5.540 0.00 2.10886 0.02 4 0 3 o 0.242 2.825 -90.00 2.10886 0.01 4 1 3 o 0.917 1.526 5.60 2.06791 0.08 5 1 0 o 0.015 0.026 -90.00 2.06791 0.00 5 0 1 o 2.282 3.798 90.00 2.06791 0.10 4 3 1 o 1.547 2.574 -169.77 2.06791 0.13 5 1 1 o 25.066 23.979 45.71 2.02925 2.07 3 3 3 o 70.895 67.819 98.82 2.02925 1.96 5 0 2 o 0.120 0.160 0.00 1.95803 0.00 4 3 2 o 2.643 3.514 -150.07 1.95803 0.20 5 2 0 o 0.000 0.000 90.02 1.95803 0.00 4 2 3 o 2.365 3.145 87.95 1.95803 0.18 5 1 2 o 1.463 0.994 96.67 1.92512 0.11 5 2 1 o 3.908 2.655 -73.78 1.92512 0.29 4 4 0 o 2836.126 2695.527 0.00 1.86399 100.00 4 4 1 o 7.869 7.873 -170.55 1.83553 0.54 5 2 2 o 0.929 0.930 -53.33 1.83553 0.06 5 0 3 o 9.812 5.876 -90.00 1.80833 0.33 4 3 3 o 5.961 3.569 -38.64 1.80833 0.40 5 3 0 o 0.000 0.000 89.99 1.80833 0.00 5 3 1 o 11.682 10.411 -109.49 1.78231 0.76 5 1 3 o 9.131 8.138 -111.75 1.78231 0.59 6 0 0 o 38.492 7.542 0.00 1.75738 0.61 4 4 2 o 3.782 0.741 -34.64 1.75738 0.24 6 0 1 o 3.884 3.064 -90.00 1.73347 0.12 6 1 0 o 2.123 1.675 0.00 1.73347 0.07 6 1 1 o 1.851 5.053 -4.72 1.71051 0.11 5 2 3 o 1.612 4.401 67.94 1.71051 0.10 5 3 2 o 0.548 1.497 131.33 1.71051 0.03 6 2 0 o 6.803 8.117 0.00 1.66720 0.20 6 0 2 o 2.833 3.380 0.00 1.66720 0.08 5 4 0 o 0.750 0.880 90.00 1.64674 0.02 4 4 3 o 0.623 0.732 1.95 1.64674 0.03 5 0 4 o 9.795 11.504 -180.00 1.64674 0.27 6 1 2 o 0.459 0.539 29.62 1.64674 0.03 6 2 1 o 2.942 3.455 -44.83 1.64674 0.16 5 1 4 o 0.407 0.522 100.17 1.62702 0.02 5 4 1 o 5.125 6.573 121.63 1.62702 0.28 5 3 3 o 9.457 8.877 -66.88 1.60799 0.51 6 2 2 o 352.480 346.449 98.67 1.58961 18.52 6 3 0 o 0.512 0.715 -180.00 1.57185 0.01 5 4 2 o 0.461 0.645 -75.62 1.57185 0.02 5 2 4 o 7.044 9.845 -9.06 1.57185 0.36 6 0 3 o 3.154 4.408 -90.00 1.57185 0.08 6 1 3 o 6.660 5.165 173.84 1.55467 0.34 6 3 1 o 5.854 4.540 22.88 1.55467 0.30 4 4 4 o 146.658 179.053 1.76 1.52194 2.37 6 2 3 o 0.480 0.724 -51.80 1.50633 0.02 6 3 2 o 1.181 1.782 -130.92 1.50633 0.06 5 5 0 o 6.605 9.435 90.00 1.49119 0.15 5 3 4 o 0.109 0.155 -22.93 1.49119 0.01 5 4 3 o 4.037 5.767 -130.18 1.49119 0.19 7 1 0 o 0.553 0.791 -90.00 1.49119 0.01 7 0 1 o 0.263 0.375 90.00 1.49119 0.01 7 1 1 o 4.033 5.316 166.48 1.47650 0.19 5 5 1 o 32.452 42.781 83.18 1.47650 1.49 6 4 0 o 8.635 15.816 -180.00 1.46223 0.20 6 0 4 o 9.540 17.475 -180.00 1.46223 0.22 7 0 2 o 0.015 0.029 180.00 1.44837 0.00 6 1 4 o 1.188 2.379 18.55 1.44837 0.05 7 2 0 o 0.776 1.554 -90.00 1.44837 0.02 6 4 1 o 3.867 7.744 -33.19 1.44837 0.17 5 5 2 o 0.991 1.487 -26.34 1.43490 0.04 7 2 1 o 2.183 3.273 -107.45 1.43490 0.10 6 3 3 o 5.169 7.752 164.38 1.43490 0.23 7 1 2 o 1.367 2.050 98.42 1.43490 0.06 6 2 4 o 13.259 11.396 -49.98 1.40904 0.56 6 4 2 o 10.568 9.083 -59.85 1.40904 0.45 5 4 4 o 12.413 7.791 128.73 1.39663 0.52 7 2 2 o 0.471 0.296 156.40 1.39663 0.02 7 0 3 o 6.936 5.280 -90.00 1.38454 0.14 7 3 0 o 6.878 5.235 -90.00 1.38454 0.14 5 5 3 o 21.212 18.787 -33.59 1.37275 0.86 7 1 3 o 59.485 52.684 -97.95 1.37275 2.41 7 3 1 o 52.101 46.144 -98.43 1.37275 2.11 6 5 0 o 4.346 3.998 0.00 1.35006 0.09 6 3 4 o 3.705 3.408 98.39 1.35006 0.15 6 0 5 o 1.573 1.447 -90.00 1.35006 0.03 6 4 3 o 9.552 8.787 -117.54 1.35006 0.38 6 5 1 o 3.015 2.957 24.35 1.33913 0.12 6 1 5 o 11.783 11.556 -40.64 1.33913 0.46 7 3 2 o 5.246 5.145 116.34 1.33913 0.20 7 2 3 o 10.751 10.543 116.73 1.33913 0.42 8 0 0 o 2441.316 2339.669 0.00 1.31804 23.02 7 4 0 o 0.735 0.654 -90.00 1.30786 0.01 6 2 5 o 11.331 10.089 -115.00 1.30786 0.42 8 0 1 o 1.540 1.372 -90.00 1.30786 0.03 8 1 0 o 20.027 17.832 -180.00 1.30786 0.37 7 0 4 o 1.087 0.968 0.00 1.30786 0.02 6 5 2 o 4.675 4.163 -114.59 1.30786 0.17 8 1 1 o 6.514 6.056 178.02 1.29791 0.24 7 1 4 o 5.470 5.086 -116.56 1.29791 0.20 5 5 4 o 1.175 1.092 103.29 1.29791 0.04 7 4 1 o 5.791 5.384 54.31 1.29791 0.21 7 3 3 o 44.723 39.172 115.30 1.28819 1.62 6 4 4 o 30.665 22.605 1.64 1.27868 1.10 8 2 0 o 1.664 1.226 0.00 1.27868 0.03 8 0 2 o 14.479 10.674 0.00 1.27868 0.26 7 4 2 o 10.422 7.567 79.01 1.26939 0.37 8 1 2 o 14.875 10.799 -15.02 1.26939 0.53 8 2 1 o 2.058 1.494 95.14 1.26939 0.07 7 2 4 o 4.684 3.400 -132.58 1.26939 0.17 6 5 3 o 4.049 2.971 126.91 1.26029 0.14 6 3 5 o 19.502 14.311 52.50 1.26029 0.68 6 6 0 o 39.374 27.510 0.00 1.24266 0.67 8 2 2 o 51.058 35.674 -118.36 1.24266 1.74 8 0 3 o 0.221 0.166 90.00 1.23412 0.00 6 6 1 o 10.788 8.131 -120.40 1.23412 0.36 8 3 0 o 0.522 0.394 0.00 1.23412 0.01 8 3 1 o 6.778 7.724 -173.63 1.22575 0.23 7 3 4 o 1.341 1.528 -47.06 1.22575 0.04 7 0 5 o 0.152 0.173 90.00 1.22575 0.00 7 5 0 o 9.456 10.776 -90.00 1.22575 0.16 8 1 3 o 6.378 7.268 18.19 1.22575 0.21 7 4 3 o 3.792 4.322 -56.33 1.22575 0.13 7 1 5 o 3.913 4.750 51.06 1.21755 0.13 7 5 1 o 7.241 8.789 62.34 1.21755 0.24 5 5 5 o 69.222 84.025 55.27 1.21755 0.76 6 6 2 o 327.857 328.785 -104.40 1.20951 10.71 8 2 3 o 8.553 8.326 92.12 1.20164 0.28 8 3 2 o 2.998 2.919 -154.55 1.20164 0.10 6 5 4 o 4.008 3.902 -23.59 1.20164 0.13 6 4 5 o 8.860 8.625 -17.38 1.20164 0.29 7 2 5 o 0.204 0.220 -155.62 1.19391 0.01 7 5 2 o 5.380 5.810 74.61 1.19391 0.17 8 4 0 o 110.079 127.410 0.00 1.17889 1.72 8 0 4 o 108.775 125.900 0.00 1.17889 1.70 7 4 4 o 8.001 9.499 -54.15 1.17159 0.25 8 1 4 o 2.341 2.780 140.57 1.17159 0.07 8 4 1 o 2.913 3.458 111.90 1.17159 0.09 6 6 3 o 3.023 3.589 159.92 1.17159 0.09 9 0 1 o 21.587 27.372 90.00 1.16442 0.33 8 3 3 o 5.681 7.203 -22.54 1.16442 0.17 9 1 0 o 1.944 2.466 90.00 1.16442 0.03 9 1 1 o 17.810 21.243 84.84 1.15739 0.54 7 5 3 o 7.084 8.450 -155.83 1.15739 0.22 7 3 5 o 6.104 7.280 -175.31 1.15739 0.19 8 2 4 o 22.867 22.496 8.28 1.15048 0.69 8 4 2 o 39.664 39.020 6.45 1.15048 1.20 7 6 0 o 11.941 12.360 -90.00 1.14369 0.18 9 2 0 o 0.301 0.312 -90.00 1.14369 0.00 7 0 6 o 0.047 0.048 0.00 1.14369 0.00 9 0 2 o 0.003 0.003 0.00 1.14369 0.00 7 1 6 o 4.742 5.718 47.97 1.13702 0.14 9 2 1 o 11.864 14.305 -69.15 1.13702 0.35 9 1 2 o 3.773 4.549 67.39 1.13702 0.11 7 6 1 o 7.301 8.804 -166.65 1.13702 0.22 6 5 5 o 1.878 2.265 -78.44 1.13702 0.06 6 6 4 o 11.451 11.837 46.94 1.12403 0.33 9 2 2 o 2.581 2.697 -94.61 1.11769 0.07 8 4 3 o 8.594 8.981 -63.82 1.11769 0.25 8 0 5 o 10.736 11.219 90.00 1.11769 0.15 7 6 2 o 3.946 4.124 137.35 1.11769 0.11 8 5 0 o 4.557 4.762 -180.00 1.11769 0.07 7 2 6 o 5.024 5.250 138.59 1.11769 0.14 8 3 4 o 8.343 8.718 -30.73 1.11769 0.24 9 3 0 o 0.069 0.061 -90.00 1.11147 0.00 9 0 3 o 18.886 16.796 -90.00 1.11147 0.27 8 1 5 o 7.025 6.248 179.24 1.11147 0.20 8 5 1 o 0.912 0.811 -137.43 1.11147 0.03 7 4 5 o 1.725 1.534 84.31 1.11147 0.05 7 5 4 o 5.540 4.927 -122.34 1.11147 0.16 9 3 1 o 17.108 13.384 -15.19 1.10534 0.48 9 1 3 o 16.360 12.799 1.94 1.10534 0.46 8 2 5 o 1.336 1.165 -37.08 1.09339 0.04 8 5 2 o 20.367 17.761 5.39 1.09339 0.57 7 3 6 o 1.960 1.820 93.84 1.08756 0.05 7 6 3 o 5.644 5.242 129.37 1.08756 0.16 9 3 2 o 5.105 4.741 68.04 1.08756 0.14 9 2 3 o 16.083 14.936 81.87 1.08756 0.44 8 4 4 o 1965.196 2011.366 0.49 1.07617 53.44 9 4 0 o 9.774 10.841 90.00 1.07061 0.13 9 0 4 o 1.674 1.857 -180.00 1.07061 0.02 6 6 5 o 2.469 2.739 -75.06 1.07061 0.07 9 4 1 o 9.012 10.666 114.21 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