#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:57:57 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1158 $ #$URL: svn://localhost/testcod/cif/2/00/00/2000025.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000025 loop_ _publ_author_name 'Rahayu, Sri' 'Forrester, Jennifer S.' 'Kale, Girish M.' 'Ghadiri, Mojtaba' _publ_section_title ; Promising solid electrolyte material for an IT-SOFC: crystal structure of the cerium gadolinium holmium oxide Ce0.8Gd0.1Ho0.1O1.9between 295 and 1023 K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_page_first 236 _journal_page_last 239 _journal_paper_doi 10.1107/S2053229617017946 _journal_volume 74 _journal_year 2018 _chemical_formula_sum 'Ce3.2 Gd0.4 Ho0.4 O7.6' _chemical_formula_weight 698.85 _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 5.45702(30) _cell_length_b 5.45702 _cell_length_c 5.45702 _cell_volume 162.505(9) _diffrn_radiation_polarisn_ratio 0.99 _diffrn_radiation_probe x-ray _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. ; _pd_block_id 2018-01-23T08:50|HO500_600|| _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_inc 0.033 _pd_meas_2theta_range_max 99.9747 _pd_meas_2theta_range_min 10.0497 _pd_meas_number_of_points 2726 _pd_phase_name Ce0.8Ho0.1Gd0.1O1.9 _pd_proc_2theta_range_inc 0.033 _pd_proc_2theta_range_max 99.71595 _pd_proc_2theta_range_min 9.79095 _pd_proc_info_datetime 2018-01-23T08:50:40 _pd_proc_ls_background_function ; GSAS Background function number 1 with 17 terms. Shifted Chebyshev function of 1st kind 1: 392.579 2: 185.710 3: -30.1408 4: 12.6631 5: -2.45259 6: 1.78051 7: 0.492907 8: 3.75015 9: 2.10714 10: -1.20648 11: -8.52297 12: -4.27166 13: 2.75291 14: -1.93409 15: -8.09315 16: -1.28675 17: -1.55793 ; _pd_proc_ls_peak_cutoff 0.00010 _pd_proc_ls_profile_function ; CW Profile function number 4 with 14 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 356.301 #2(GV) = 313.905 #3(GW) = -122.535 #4(GP) = 420.346 #5(LX) = 32.818 #6(ptec) = 19.13 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0050 #11(H/L) = 0.0005 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S220 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0001 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0377 _pd_proc_ls_prof_wR_expected 0.0431 _pd_proc_ls_prof_wR_factor 0.0473 _pd_proc_number_of_points 2726 _refine_ls_R_Fsqd_factor 0.06133 _reflns_d_resolution_high 1.050 _reflns_d_resolution_low 3.151 _reflns_limit_h_max 6 _reflns_limit_h_min 1 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min 0 _reflns_number_total 22 _cod_data_source_file sk3674Ho500_600Csup3.rtv _cod_data_source_block HO500_600_publ _cod_original_cell_volume 162.505(27) _cod_original_sg_symbol_H-M 'F M -3 M' _cod_original_formula_sum 'Ce3.20 Gd0.40 Ho0.40 O7.60' _cod_database_code 2000025 _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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z 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 CE 0.0 0.0 0.0 0.8 Uiso 0.00009 4 Gd GD 0.0 0.0 0.0 0.1 Uiso 0.00009 4 Ho HO 0.0 0.0 0.0 0.1 Uiso 0.00009 4 O O 0.25 0.25 0.25 0.95 Uiso 0.00008 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ce 3.2 0.000 0.000 21.1671 2.81219 19.7695 0.22684 11.8513 17.6083 3.33049 127.113 1.86264 International_Tables_Vol_C Gd 0.4 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545 101.398 2.41960 International_Tables_Vol_C Ho 0.4 0.000 0.000 26.9049 2.07051 17.2940 0.19794 14.5583 11.4407 3.63837 92.6566 4.56796 International_Tables_Vol_C O 7.6 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 K\a~1~ 1 1.545000 0.500 K\a~2~ 2 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 O CE O 70.529(4) 1_555 . 4_555 N O CE O 70.5288(21) 1_555 . 5_555 N O CE O 70.5288(21) 1_555 . 6_555 N O CE O 109.4712(21) 1_555 . 7_555 N O CE O 109.471(4) 1_555 . 8_555 N O CE O 109.4712(21) 1_555 . 9_555 N O CE O 180.0 1_555 . -1_555 N O CE O 109.4712(21) 4_555 . 5_555 N O CE O 109.4712(21) 4_555 . 6_555 N O CE O 70.5288(21) 4_555 . 7_555 N O CE O 180.0 4_555 . 8_555 N O CE O 70.5288(21) 4_555 . 9_555 N O CE O 109.471(4) 4_555 . -1_555 N O CE O 109.471(4) 5_555 . 6_555 N O CE O 70.529(4) 5_555 . 7_555 N O CE O 70.5288(21) 5_555 . 8_555 N O CE O 180.0 5_555 . 9_555 N O CE O 109.4712(21) 5_555 . -1_555 N O CE O 180.0 6_555 . 7_555 N O CE O 70.5288(21) 6_555 . 8_555 N O CE O 70.529(4) 6_555 . 9_555 N O CE O 109.4712(21) 6_555 . -1_555 N O CE O 109.4712(21) 7_555 . 8_555 N O CE O 109.471(4) 7_555 . 9_555 N O CE O 70.5288(21) 7_555 . -1_555 N O CE O 109.4712(21) 8_555 . 9_555 N O CE O 70.529(4) 8_555 . -1_555 N O CE O 70.5288(21) 9_555 . -1_555 N O GD O 70.529(4) 1_555 . 4_555 N O GD O 70.5288(21) 1_555 . 5_555 N O GD O 70.5288(21) 1_555 . 6_555 N O GD O 109.4712(21) 1_555 . 7_555 N O GD O 109.471(4) 1_555 . 8_555 N O GD O 109.4712(21) 1_555 . 9_555 N O GD O 180.0 1_555 . -1_555 N O GD O 109.4712(21) 4_555 . 5_555 N O GD O 109.4712(21) 4_555 . 6_555 N O GD O 70.5288(21) 4_555 . 7_555 N O GD O 180.0 4_555 . 8_555 N O GD O 70.5288(21) 4_555 . 9_555 N O GD O 109.471(4) 4_555 . -1_555 N O GD O 109.471(4) 5_555 . 6_555 N O GD O 70.529(4) 5_555 . 7_555 N O GD O 70.5288(21) 5_555 . 8_555 N O GD O 180.0 5_555 . 9_555 N O GD O 109.4712(21) 5_555 . -1_555 N O GD O 180.0 6_555 . 7_555 N O GD O 70.5288(21) 6_555 . 8_555 N O GD O 70.529(4) 6_555 . 9_555 N O GD O 109.4712(21) 6_555 . -1_555 N O GD O 109.4712(21) 7_555 . 8_555 N O GD O 109.471(4) 7_555 . 9_555 N O GD O 70.5288(21) 7_555 . -1_555 N O GD O 109.4712(21) 8_555 . 9_555 N O GD O 70.529(4) 8_555 . -1_555 N O GD O 70.5288(21) 9_555 . -1_555 N O HO O 70.529(4) 1_555 . 4_555 N O HO O 70.5288(21) 1_555 . 5_555 N O HO O 70.5288(21) 1_555 . 6_555 N O HO O 109.4712(21) 1_555 . 7_555 N O HO O 109.471(4) 1_555 . 8_555 N O HO O 109.4712(21) 1_555 . 9_555 N O HO O 180.0 1_555 . -1_555 N O HO O 109.4712(21) 4_555 . 5_555 N O HO O 109.4712(21) 4_555 . 6_555 N O HO O 70.5288(21) 4_555 . 7_555 N O HO O 180.0 4_555 . 8_555 N O HO O 70.5288(21) 4_555 . 9_555 N O HO O 109.471(4) 4_555 . -1_555 N O HO O 109.471(4) 5_555 . 6_555 N O HO O 70.529(4) 5_555 . 7_555 N O HO O 70.5288(21) 5_555 . 8_555 N O HO O 180.0 5_555 . 9_555 N O HO O 109.4712(21) 5_555 . -1_555 N O HO O 180.0 6_555 . 7_555 N O HO O 70.5288(21) 6_555 . 8_555 N O HO O 70.529(4) 6_555 . 9_555 N O HO O 109.4712(21) 6_555 . -1_555 N O HO O 109.4712(21) 7_555 . 8_555 N O HO O 109.471(4) 7_555 . 9_555 N O HO O 70.5288(21) 7_555 . -1_555 N O HO O 109.4712(21) 8_555 . 9_555 N O HO O 70.529(4) 8_555 . -1_555 N O HO O 70.5288(21) 9_555 . -1_555 N CE O CE 109.4712(21) 1_555 . 101_555 N CE O CE 109.4712(21) 1_555 . 201_555 N CE O CE 109.471(4) 1_555 . 301_555 N CE O GD 0.0 1_555 . 1_555 N CE O GD 109.4712(21) 1_555 . 101_555 N CE O GD 109.4712(21) 1_555 . 201_555 N CE O GD 109.471(4) 1_555 . 301_555 N CE O HO 0.0 1_555 . 1_555 N CE O HO 109.4712(21) 1_555 . 101_555 N CE O HO 109.4712(21) 1_555 . 201_555 N CE O HO 109.471(4) 1_555 . 301_555 N CE O CE 109.471(4) 101_555 . 201_555 N CE O CE 109.4712(21) 101_555 . 301_555 N CE O GD 109.4712(21) 101_555 . 1_555 N CE O GD 0.0 101_555 . 101_555 N CE O GD 109.471(4) 101_555 . 201_555 N CE O GD 109.4712(21) 101_555 . 301_555 N CE O HO 109.4712(21) 101_555 . 1_555 N CE O HO 0.0 101_555 . 101_555 N CE O HO 109.471(4) 101_555 . 201_555 N CE O HO 109.4712(21) 101_555 . 301_555 N CE O CE 109.4712(21) 201_555 . 301_555 N CE O GD 109.4712(21) 201_555 . 1_555 N CE O GD 109.471(4) 201_555 . 101_555 N CE O GD 0.0 201_555 . 201_555 N CE O GD 109.4712(21) 201_555 . 301_555 N CE O HO 109.4712(21) 201_555 . 1_555 N CE O HO 109.471(4) 201_555 . 101_555 N CE O HO 0.0 201_555 . 201_555 N CE O HO 109.4712(21) 201_555 . 301_555 N CE O GD 109.471(4) 301_555 . 1_555 N CE O GD 109.4712(21) 301_555 . 101_555 N CE O GD 109.4712(21) 301_555 . 201_555 N CE O GD 0.0 301_555 . 301_555 N CE O HO 109.471(4) 301_555 . 1_555 N CE O HO 109.4712(21) 301_555 . 101_555 N CE O HO 109.4712(21) 301_555 . 201_555 N CE O HO 0.0 301_555 . 301_555 N GD O GD 109.4712(21) 1_555 . 101_555 N GD O GD 109.4712(21) 1_555 . 201_555 N GD O GD 109.471(4) 1_555 . 301_555 N GD O HO 0.0 1_555 . 1_555 N GD O HO 109.4712(21) 1_555 . 101_555 N GD O HO 109.4712(21) 1_555 . 201_555 N GD O HO 109.471(4) 1_555 . 301_555 N GD O GD 109.471(4) 101_555 . 201_555 N GD O GD 109.4712(21) 101_555 . 301_555 N GD O HO 109.4712(21) 101_555 . 1_555 N GD O HO 0.0 101_555 . 101_555 N GD O HO 109.471(4) 101_555 . 201_555 N GD O HO 109.4712(21) 101_555 . 301_555 N GD O GD 109.4712(21) 201_555 . 301_555 N GD O HO 109.4712(21) 201_555 . 1_555 N GD O HO 109.471(4) 201_555 . 101_555 N GD O HO 0.0 201_555 . 201_555 N GD O HO 109.4712(21) 201_555 . 301_555 N GD O HO 109.471(4) 301_555 . 1_555 N GD O HO 109.4712(21) 301_555 . 101_555 N GD O HO 109.4712(21) 301_555 . 201_555 N GD O HO 0.0 301_555 . 301_555 N HO O HO 109.4712(21) 1_555 . 101_555 N HO O HO 109.4712(21) 1_555 . 201_555 N HO O HO 109.471(4) 1_555 . 301_555 N HO O HO 109.471(4) 101_555 . 201_555 N HO O HO 109.4712(21) 101_555 . 301_555 N HO O HO 109.4712(21) 201_555 . 301_555 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 CE CE 3.85870(15) . 101_544 N CE CE 3.85870(15) . 101_545 N CE CE 3.85870(15) . 101_554 N CE CE 3.85870(15) . 101_555 N CE CE 3.85870(15) . 201_454 N CE CE 3.85870(15) . 201_455 N CE CE 3.85870(15) . 201_554 N CE CE 3.85870(15) . 201_555 N CE CE 3.85870(21) . 301_445 N CE CE 3.85870(21) . 301_455 N CE CE 3.85870(21) . 301_545 N CE CE 3.85870(21) . 301_555 N CE GD 3.85870(15) . 101_544 N CE GD 3.85870(15) . 101_545 N CE GD 3.85870(15) . 101_554 N CE GD 3.85870(15) . 101_555 N CE GD 3.85870(15) . 201_454 N CE GD 3.85870(15) . 201_455 N CE GD 3.85870(15) . 201_554 N CE GD 3.85870(15) . 201_555 N CE GD 3.85870(21) . 301_445 N CE GD 3.85870(21) . 301_455 N CE GD 3.85870(21) . 301_545 N CE GD 3.85870(21) . 301_555 N CE HO 3.85870(15) . 101_544 N CE HO 3.85870(15) . 101_545 N CE HO 3.85870(15) . 101_554 N CE HO 3.85870(15) . 101_555 N CE HO 3.85870(15) . 201_454 N CE HO 3.85870(15) . 201_455 N CE HO 3.85870(15) . 201_554 N CE HO 3.85870(15) . 201_555 N CE HO 3.85870(21) . 301_445 N CE HO 3.85870(21) . 301_455 N CE HO 3.85870(21) . 301_545 N CE HO 3.85870(21) . 301_555 N CE O 2.36296(10) . 1_555 N CE O 2.36296(10) . 4_555 N CE O 2.36296(10) . 5_555 N CE O 2.36296(10) . 6_555 N CE O 2.36296(10) . 7_555 N CE O 2.36296(10) . 8_555 N CE O 2.36296(10) . 9_555 N CE O 2.36296(10) . -1_555 N GD CE 3.85870(15) . 101_544 N GD CE 3.85870(15) . 101_545 N GD CE 3.85870(15) . 101_554 N GD CE 3.85870(15) . 101_555 N GD CE 3.85870(15) . 201_454 N GD CE 3.85870(15) . 201_455 N GD CE 3.85870(15) . 201_554 N GD CE 3.85870(15) . 201_555 N GD CE 3.85870(21) . 301_445 N GD CE 3.85870(21) . 301_455 N GD CE 3.85870(21) . 301_545 N GD CE 3.85870(21) . 301_555 N GD GD 3.85870(15) . 101_544 N GD GD 3.85870(15) . 101_545 N GD GD 3.85870(15) . 101_554 N GD GD 3.85870(15) . 101_555 N GD GD 3.85870(15) . 201_454 N GD GD 3.85870(15) . 201_455 N GD GD 3.85870(15) . 201_554 N GD GD 3.85870(15) . 201_555 N GD GD 3.85870(21) . 301_445 N GD GD 3.85870(21) . 301_455 N GD GD 3.85870(21) . 301_545 N GD GD 3.85870(21) . 301_555 N GD HO 3.85870(15) . 101_544 N GD HO 3.85870(15) . 101_545 N GD HO 3.85870(15) . 101_554 N GD HO 3.85870(15) . 101_555 N GD HO 3.85870(15) . 201_454 N GD HO 3.85870(15) . 201_455 N GD HO 3.85870(15) . 201_554 N GD HO 3.85870(15) . 201_555 N GD HO 3.85870(21) . 301_445 N GD HO 3.85870(21) . 301_455 N GD HO 3.85870(21) . 301_545 N GD HO 3.85870(21) . 301_555 N GD O 2.36296(10) . 1_555 N GD O 2.36296(10) . 4_555 N GD O 2.36296(10) . 5_555 N GD O 2.36296(10) . 6_555 N GD O 2.36296(10) . 7_555 N GD O 2.36296(10) . 8_555 N GD O 2.36296(10) . 9_555 N GD O 2.36296(10) . -1_555 N HO CE 3.85870(15) . 101_544 N HO CE 3.85870(15) . 101_545 N HO CE 3.85870(15) . 101_554 N HO CE 3.85870(15) . 101_555 N HO CE 3.85870(15) . 201_454 N HO CE 3.85870(15) . 201_455 N HO CE 3.85870(15) . 201_554 N HO CE 3.85870(15) . 201_555 N HO CE 3.85870(21) . 301_445 N HO CE 3.85870(21) . 301_455 N HO CE 3.85870(21) . 301_545 N HO CE 3.85870(21) . 301_555 N HO GD 3.85870(15) . 101_544 N HO GD 3.85870(15) . 101_545 N HO GD 3.85870(15) . 101_554 N HO GD 3.85870(15) . 101_555 N HO GD 3.85870(15) . 201_454 N HO GD 3.85870(15) . 201_455 N HO GD 3.85870(15) . 201_554 N HO GD 3.85870(15) . 201_555 N HO GD 3.85870(21) . 301_445 N HO GD 3.85870(21) . 301_455 N HO GD 3.85870(21) . 301_545 N HO GD 3.85870(21) . 301_555 N HO HO 3.85870(15) . 101_544 N HO HO 3.85870(15) . 101_545 N HO HO 3.85870(15) . 101_554 N HO HO 3.85870(15) . 101_555 N HO HO 3.85870(15) . 201_454 N HO HO 3.85870(15) . 201_455 N HO HO 3.85870(15) . 201_554 N HO HO 3.85870(15) . 201_555 N HO HO 3.85870(21) . 301_445 N HO HO 3.85870(21) . 301_455 N HO HO 3.85870(21) . 301_545 N HO HO 3.85870(21) . 301_555 N HO O 2.36296(10) . 1_555 N HO O 2.36296(10) . 4_555 N HO O 2.36296(10) . 5_555 N HO O 2.36296(10) . 6_555 N HO O 2.36296(10) . 7_555 N HO O 2.36296(10) . 8_555 N HO O 2.36296(10) . 9_555 N HO O 2.36296(10) . -1_555 N O CE 2.36296(10) . 1_555 N O CE 2.36296(10) . 101_555 N O CE 2.36296(10) . 201_555 N O CE 2.36296(10) . 301_555 N O GD 2.36296(10) . 1_555 N O GD 2.36296(10) . 101_555 N O GD 2.36296(10) . 201_555 N O GD 2.36296(10) . 301_555 N O HO 2.36296(10) . 1_555 N O HO 2.36296(10) . 101_555 N O HO 2.36296(10) . 201_555 N O HO 2.36296(10) . 301_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 161.0 0.00621 151.95978 152.81087 167.0 0.00599 153.21866 154.07269 176.0 0.00568 154.43378 155.29077 149.0 0.00671 155.60638 156.46635 170.0 0.00588 156.73795 157.60089 181.0 0.00552 157.82964 158.69559 150.0 0.00667 158.88278 159.75175 162.0 0.00617 159.89871 160.77069 176.0 0.00568 160.87852 161.75359 154.0 0.00649 161.82347 162.70160 170.0 0.00588 162.73480 163.61601 165.0 0.00606 163.61354 164.49786 198.0 0.00505 164.46080 165.34824 159.0 0.00629 165.27769 166.16829 158.0 0.00633 166.06529 166.95905 153.0 0.00654 166.82462 167.72154 173.0 0.00578 167.55667 168.45679 163.0 0.00613 168.26247 169.16580 169.0 0.00592 168.94287 169.84943 181.0 0.00552 169.59891 170.50870 181.0 0.00552 170.23146 171.14453 164.0 0.00610 170.84145 171.75780 148.0 0.00676 171.42966 172.34930 175.0 0.00571 171.99698 172.91995 170.0 0.00588 172.54424 173.47055 159.0 0.00629 173.07222 174.00186 161.0 0.00621 173.58173 174.51479 162.0 0.00617 174.07349 175.00992 169.0 0.00592 174.54823 175.48808 167.0 0.00599 175.00673 175.95001 159.0 0.00629 175.44963 176.39635 167.0 0.00599 175.87767 176.82787 173.0 0.00578 176.29144 177.24513 191.0 0.00524 176.69160 177.64879 192.0 0.00521 177.07881 178.03952 174.0 0.00575 177.45366 178.41794 171.0 0.00585 177.81676 178.78459 167.0 0.00599 178.16862 179.14006 176.0 0.00568 178.50986 179.48492 181.0 0.00552 178.84100 179.81967 172.0 0.00581 179.16257 180.14490 172.0 0.00581 179.47507 180.46106 173.0 0.00578 179.77901 180.76868 177.0 0.00565 180.07484 181.06824 181.0 0.00552 180.36305 181.36018 189.0 0.00529 180.64409 181.64497 184.0 0.00543 180.91840 181.92305 181.0 0.00552 181.18637 182.19482 186.0 0.00538 181.44844 182.46074 185.0 0.00541 181.70497 182.72110 207.0 0.00483 181.95642 182.97643 183.0 0.00546 182.20309 183.22697 179.0 0.00559 182.44536 183.47313 174.0 0.00575 182.68358 183.71529 171.0 0.00585 182.91806 183.95374 181.0 0.00552 183.14917 184.18881 189.0 0.00529 183.37718 184.42082 183.0 0.00546 183.60240 184.65007 157.0 0.00637 183.82513 184.87685 173.0 0.00578 184.04565 185.10143 186.0 0.00538 184.26422 185.32408 172.0 0.00581 184.48112 185.54512 187.0 0.00535 184.69656 185.76469 192.0 0.00521 184.91081 185.98311 185.0 0.00541 185.12407 186.20056 189.0 0.00529 185.33659 186.41730 178.0 0.00562 185.54858 186.63353 184.0 0.00543 185.76024 186.84944 173.0 0.00578 185.97176 187.06526 185.0 0.00541 186.18332 187.28113 200.0 0.00500 186.39510 187.49725 220.0 0.00455 186.60727 187.71379 191.0 0.00524 186.82002 187.93092 205.0 0.00488 187.03345 188.14880 191.0 0.00524 187.24776 188.36754 204.0 0.00490 187.46309 188.58734 178.0 0.00562 187.67952 188.80829 196.0 0.00510 187.89722 189.03049 202.0 0.00495 188.11629 189.25414 171.0 0.00585 188.33685 189.47926 201.0 0.00498 188.55902 189.70604 199.0 0.00503 188.78288 189.93452 194.0 0.00515 189.00854 190.16486 211.0 0.00474 189.23608 190.39711 179.0 0.00559 189.46559 190.63135 202.0 0.00495 189.69714 190.86765 219.0 0.00457 189.93082 191.10611 188.0 0.00532 190.16669 191.34679 207.0 0.00483 190.40480 191.58972 217.0 0.00461 190.64519 191.83498 187.0 0.00535 190.88795 192.08264 190.0 0.00526 191.13313 192.33276 197.0 0.00508 191.38075 192.58533 192.0 0.00521 191.63084 192.84041 194.0 0.00515 191.88347 193.09807 195.0 0.00513 192.13864 193.35829 207.0 0.00483 192.39639 193.62112 197.0 0.00508 192.65677 193.88661 183.0 0.00546 192.91972 194.15472 197.0 0.00508 193.18533 194.42552 196.0 0.00510 193.45360 194.69899 215.0 0.00465 193.72450 194.97516 214.0 0.00467 193.99811 195.25404 213.0 0.00469 194.27434 195.53560 179.0 0.00559 194.55322 195.81982 190.0 0.00526 194.83481 196.10680 202.0 0.00495 195.11902 196.39642 199.0 0.00503 195.40588 196.68875 205.0 0.00488 195.69537 196.98372 207.0 0.00483 195.98747 197.28134 199.0 0.00503 196.28217 197.58160 206.0 0.00485 196.57945 197.88448 200.0 0.00500 196.87930 198.18997 202.0 0.00495 197.18166 198.49799 213.0 0.00469 197.48654 198.80856 213.0 0.00469 197.79390 199.12169 204.0 0.00490 198.10370 199.43727 205.0 0.00488 198.41594 199.75533 213.0 0.00469 198.73055 200.07579 208.0 0.00481 199.04747 200.39861 210.0 0.00476 199.36676 200.72383 214.0 0.00467 199.68829 201.05135 205.0 0.00488 200.01205 201.38112 199.0 0.00503 200.33801 201.71313 198.0 0.00505 200.66611 202.04733 201.0 0.00498 200.99632 202.38370 217.0 0.00461 201.32858 202.72212 227.0 0.00441 201.66289 203.06264 225.0 0.00444 201.99910 203.40512 206.0 0.00485 202.33727 203.74960 196.0 0.00510 202.67729 204.09596 204.0 0.00490 203.01915 204.44420 190.0 0.00526 203.36276 204.79425 195.0 0.00513 203.70808 205.14606 202.0 0.00495 204.05505 205.49954 220.0 0.00455 204.40367 205.85472 203.0 0.00493 204.75381 206.21147 193.0 0.00518 205.10547 206.56979 192.0 0.00521 205.45856 206.92958 209.0 0.00478 205.81305 207.29082 203.0 0.00493 206.16887 207.65344 202.0 0.00495 206.52599 208.01741 206.0 0.00485 206.88431 208.38261 191.0 0.00524 207.24377 208.74902 212.0 0.00472 207.60437 209.11662 213.0 0.00469 207.96605 209.48531 213.0 0.00469 208.32869 209.85504 225.0 0.00444 208.69228 210.22578 218.0 0.00459 209.05673 210.59743 192.0 0.00521 209.42203 210.96996 205.0 0.00488 209.78809 211.34329 237.0 0.00422 210.15486 211.71742 202.0 0.00495 210.52228 212.09222 181.0 0.00552 210.89027 212.46767 205.0 0.00488 211.25883 212.84373 240.0 0.00417 211.62785 213.22031 216.0 0.00463 211.99734 213.59740 201.0 0.00498 212.36717 213.97490 201.0 0.00498 212.73729 214.35274 225.0 0.00444 213.10768 214.73090 221.0 0.00452 213.47829 215.10934 196.0 0.00510 213.84903 215.48796 223.0 0.00448 214.21986 215.86676 239.0 0.00418 214.59073 216.24564 209.0 0.00478 214.96159 216.62457 204.0 0.00490 215.33237 217.00346 235.0 0.00426 215.70303 217.38232 211.0 0.00474 216.07353 217.76105 202.0 0.00495 216.44379 218.13960 232.0 0.00431 216.81375 218.51796 234.0 0.00427 217.18340 218.89604 228.0 0.00439 217.55269 219.27382 206.0 0.00485 217.92152 219.65123 222.0 0.00450 218.28989 220.02820 218.0 0.00459 218.65771 220.40471 228.0 0.00439 219.02496 220.78070 239.0 0.00418 219.39160 221.15617 209.0 0.00478 219.75755 221.53102 214.0 0.00467 220.12279 221.90521 244.0 0.00410 220.48726 222.27870 225.0 0.00444 220.85092 222.65147 234.0 0.00427 221.21375 223.02345 227.0 0.00441 221.57567 223.39461 214.0 0.00467 221.93666 223.76489 227.0 0.00441 222.29666 224.13428 228.0 0.00439 222.65564 224.50273 207.0 0.00483 223.01360 224.87019 193.0 0.00518 223.37042 225.23662 203.0 0.00493 223.72609 225.60197 229.0 0.00437 224.08060 225.96622 222.0 0.00450 224.43388 226.32935 218.0 0.00459 224.78592 226.69127 215.0 0.00465 225.13667 227.05200 222.0 0.00450 225.48608 227.41148 240.0 0.00417 225.83415 227.76971 251.0 0.00398 226.18083 228.12662 237.0 0.00422 226.52608 228.48216 217.0 0.00461 226.86990 228.83638 223.0 0.00448 227.21220 229.18913 237.0 0.00422 227.55298 229.54045 229.0 0.00437 227.89224 229.89038 225.0 0.00444 228.22990 230.23880 256.0 0.00391 228.56596 230.58566 251.0 0.00398 228.90039 230.93098 221.0 0.00452 229.23317 231.27475 232.0 0.00431 229.56427 231.61694 248.0 0.00403 229.89365 231.95749 226.0 0.00442 230.22133 232.29645 233.0 0.00429 230.54721 232.63370 222.0 0.00450 230.87132 232.96928 225.0 0.00444 231.19365 233.30316 243.0 0.00412 231.51418 233.63531 234.0 0.00427 231.83284 233.96573 227.0 0.00441 232.14963 234.29437 233.0 0.00429 232.46458 234.62126 241.0 0.00415 232.77762 234.94630 242.0 0.00413 233.08876 235.26962 238.0 0.00420 233.39798 235.59108 241.0 0.00415 233.70523 235.91069 213.0 0.00469 234.01054 236.22847 215.0 0.00465 234.31389 236.54439 234.0 0.00427 234.61526 236.85843 237.0 0.00422 234.91461 237.17056 244.0 0.00410 235.21198 237.48082 241.0 0.00415 235.50732 237.78917 236.0 0.00424 235.80064 238.09561 225.0 0.00444 236.09196 238.40015 212.0 0.00472 236.38121 238.70276 218.0 0.00459 236.66841 239.00343 210.0 0.00476 236.95354 239.30214 259.0 0.00386 237.23663 239.59894 211.0 0.00474 237.51765 239.89378 251.0 0.00398 237.79659 240.18666 223.0 0.00448 238.07346 240.47763 245.0 0.00408 238.34825 240.76662 237.0 0.00422 238.62096 241.05365 211.0 0.00474 238.89157 241.33871 251.0 0.00398 239.16014 241.62186 245.0 0.00408 239.42657 241.90302 237.0 0.00422 239.69093 242.18224 261.0 0.00383 239.95325 242.45952 227.0 0.00441 240.21346 242.73486 254.0 0.00394 240.47157 243.00824 249.0 0.00402 240.72763 243.27972 235.0 0.00426 240.98160 243.54921 247.0 0.00405 241.23351 243.81680 232.0 0.00431 241.48335 244.08249 238.0 0.00420 241.73114 244.34627 243.0 0.00412 241.97687 244.60811 236.0 0.00424 242.22054 244.86806 242.0 0.00413 242.46219 245.12614 233.0 0.00429 242.70181 245.38235 221.0 0.00452 242.93938 245.63667 207.0 0.00483 243.17497 245.88918 225.0 0.00444 243.40851 246.13979 239.0 0.00418 243.64008 246.38858 228.0 0.00439 243.86967 246.63556 236.0 0.00424 244.09727 246.88074 244.0 0.00410 244.32292 247.12411 253.0 0.00395 244.54659 247.36568 262.0 0.00382 244.76836 247.60553 268.0 0.00373 244.98817 247.84358 250.0 0.00400 245.20610 248.07993 250.0 0.00400 245.42210 248.31454 264.0 0.00379 245.63622 248.54747 244.0 0.00410 245.84850 248.77872 251.0 0.00398 246.05887 249.00826 255.0 0.00392 246.26744 249.23621 261.0 0.00383 246.47415 249.46246 266.0 0.00376 246.67908 249.68713 251.0 0.00398 246.88223 249.91025 245.0 0.00408 247.08359 250.13171 236.0 0.00424 247.28319 250.35167 246.0 0.00407 247.48106 250.57010 250.0 0.00400 247.67720 250.78700 244.0 0.00410 247.87164 251.00243 254.0 0.00394 248.06441 251.21638 255.0 0.00392 248.25551 251.42888 247.0 0.00405 248.44496 251.63998 233.0 0.00429 248.63280 251.84966 241.0 0.00415 248.81902 252.05797 258.0 0.00388 249.00368 252.26492 250.0 0.00400 249.18677 252.47057 260.0 0.00385 249.36832 252.67490 278.0 0.00360 249.54834 252.87794 268.0 0.00373 249.72687 253.07973 235.0 0.00426 249.90393 253.28032 227.0 0.00441 250.07953 253.47968 248.0 0.00403 250.25369 253.67789 268.0 0.00373 250.42647 253.87491 254.0 0.00394 250.59784 254.07083 272.0 0.00368 250.76787 254.26566 234.0 0.00427 250.93655 254.45941 235.0 0.00426 251.10393 254.65213 252.0 0.00397 251.26999 254.84381 249.0 0.00402 251.43481 255.03455 243.0 0.00412 251.59837 255.22430 266.0 0.00376 251.76074 255.41316 278.0 0.00360 251.92189 255.60107 254.0 0.00394 252.08188 255.78813 254.0 0.00394 252.24074 255.97437 265.0 0.00377 252.39847 256.15976 267.0 0.00375 252.55511 256.34442 269.0 0.00372 252.71066 256.52826 278.0 0.00360 252.86519 256.71143 279.0 0.00358 253.01869 256.89392 247.0 0.00405 253.17120 257.07571 278.0 0.00360 253.32277 257.25690 278.0 0.00360 253.47336 257.43744 261.0 0.00383 253.62305 257.61749 280.0 0.00357 253.77185 257.92007 273.0 0.00366 253.91982 258.09937 275.0 0.00364 254.06691 258.27817 269.0 0.00372 254.21320 258.45654 270.0 0.00370 254.35870 258.69571 254.0 0.00394 254.50345 258.87344 266.0 0.00376 254.64746 259.05078 278.0 0.00360 254.79077 259.22787 279.0 0.00358 254.93341 259.40463 264.0 0.00379 255.07536 259.58121 268.0 0.00373 255.21669 259.75748 266.0 0.00376 255.35747 259.93365 286.0 0.003497 255.49762 260.10968 243.0 0.00412 255.63724 260.28555 237.0 0.00422 255.77631 260.46133 259.0 0.00386 255.91489 260.63712 252.0 0.00397 256.05304 260.81287 263.0 0.00380 256.19070 260.98862 268.0 0.00373 256.32794 261.16443 261.0 0.00383 256.46481 261.34039 274.0 0.00365 256.60129 261.51636 271.0 0.00369 256.73746 261.69257 259.0 0.00386 256.87329 261.86896 270.0 0.00370 257.00882 262.04553 292.0 0.003425 257.14407 262.22235 247.0 0.00405 257.27911 262.39954 255.0 0.00392 257.41394 262.57700 279.0 0.00358 257.54855 262.75482 263.0 0.00380 257.68301 262.93304 266.0 0.00376 257.81732 263.11169 270.0 0.00370 257.95151 263.29080 265.0 0.00377 258.08563 263.47043 259.0 0.00386 258.21967 263.65057 282.0 0.00355 258.35370 263.83136 281.0 0.00356 258.48767 264.01263 266.0 0.00376 258.62164 264.19461 258.0 0.00388 258.75568 264.37729 253.0 0.00395 258.88974 264.56067 260.0 0.00385 259.02390 264.74481 268.0 0.00373 259.15814 264.92966 253.0 0.00395 259.29251 265.11536 247.0 0.00405 259.42703 265.30197 262.0 0.00382 259.56174 265.48938 262.0 0.00382 259.69662 265.67786 265.0 0.00377 259.83173 265.86719 270.0 0.00370 259.96704 266.05753 273.0 0.00366 260.10266 266.24899 279.0 0.00358 260.23856 266.44147 273.0 0.00366 260.37476 266.63504 267.0 0.00375 260.51126 266.82980 266.0 0.00376 260.64810 267.02573 274.0 0.00365 260.78537 267.22290 274.0 0.00365 260.92297 267.42133 272.0 0.00368 261.06104 267.62106 272.0 0.00368 261.19949 267.82214 256.0 0.00391 261.33841 268.02457 263.0 0.00380 261.47781 268.22849 266.0 0.00376 261.61768 268.43381 255.0 0.00392 261.75809 268.64063 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395.29749 523.42596 533.0 0.001876 395.56427 514.65668 527.0 0.001898 395.83133 507.05035 530.0 0.001887 396.09866 500.41397 519.0 0.001927 396.36624 494.58786 530.0 0.001887 396.63400 489.43915 491.0 0.002037 396.90195 484.85724 520.0 0.001923 397.17010 480.75192 508.0 0.001969 397.43851 477.04968 509.0 0.001965 397.70706 473.69180 495.0 0.002020 397.97580 470.63037 464.0 0.002155 398.24463 467.82581 496.0 0.002016 398.51361 465.24600 515.0 0.001942 398.78281 462.86478 459.0 0.002179 399.05209 460.66870 496.0 0.002016 399.32144 458.62424 418.0 0.002392 399.59091 456.72363 443.0 0.002257 399.86047 454.95432 484.0 0.002066 400.13013 453.30478 431.0 0.002320 400.39987 451.76550 460.0 0.002174 400.66962 450.32828 430.0 0.002326 400.93939 448.98520 455.0 0.002198 401.20926 447.72964 457.0 0.002188 401.47913 446.55508 439.0 0.002278 401.74902 445.46036 437.0 0.002288 402.01886 444.43253 468.0 0.002137 402.28870 443.47076 460.0 0.002174 402.55850 442.57089 407.0 0.002457 402.82834 441.72885 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568.44727 589.0 0.001698 551.58057 568.66235 601.0 0.001664 552.18225 568.89563 579.0 0.001727 552.78613 569.14606 574.0 0.001742 553.39258 569.41260 575.0 0.001739 554.00061 569.69385 576.0 0.001736 554.61035 569.98865 576.0 0.001736 555.22168 570.29651 564.0 0.001773 555.83331 570.61603 566.0 0.001767 556.44556 570.94598 587.0 0.001704 557.05756 571.28601 616.0 0.001623 557.66931 571.63483 609.0 0.001642 558.28058 571.99207 575.0 0.001739 558.88995 572.35620 584.0 0.001712 559.49780 572.72662 602.0 0.001661 560.10303 573.10254 584.0 0.001712 560.70563 573.48322 574.0 0.001742 561.30536 573.86798 569.0 0.001757 561.90063 574.25549 577.0 0.001733 562.49170 574.64496 594.0 0.001684 563.07751 575.03571 595.0 0.001681 563.65784 575.42706 572.0 0.001748 564.23236 575.81812 570.0 0.001754 564.79944 576.20801 589.0 0.001698 565.35931 576.59509 588.0 0.001701 565.91064 576.97968 574.0 0.001742 566.45325 577.36005 601.0 0.001664 566.98657 577.73596 585.0 0.001709 567.50897 578.10565 580.0 0.001724 568.02063 578.46906 585.0 0.001709 568.52008 578.82465 582.0 0.001718 569.00690 579.17151 572.0 0.001748 569.48047 579.50928 559.0 0.001789 569.93903 579.83612 547.0 0.001828 570.38275 580.15149 568.0 0.001761 570.80994 580.45392 589.0 0.001698 571.22009 580.74298 565.0 0.001770 571.61230 581.01746 563.0 0.001776 571.98517 581.27563 597.0 0.001675 572.33820 581.51721 574.0 0.001742 572.66974 581.74060 594.0 0.001684 572.97925 581.94482 602.0 0.001661 573.26556 582.12817 590.0 0.001695 573.52722 582.29022 557.0 0.001795 573.76349 582.42938 577.0 0.001733 573.97272 582.54419 601.0 0.001664 574.15411 582.63342 557.0 0.001795 574.30634 582.69611 594.0 0.001684 574.42792 582.73041 607.0 0.001647 574.51770 582.73535 576.0 0.001736 574.57428 582.70911 551.0 0.001815 574.59631 582.65070 516.0 0.001938 574.58240 582.55817 649.0 0.001541 574.53101 582.43060 562.0 0.001779 574.44073 582.26581 564.0 0.001773 574.31006 582.06293 598.0 0.001672 574.13739 581.81958 542.0 0.001845 573.92096 581.53442 571.0 0.001751 573.65955 581.20605 556.0 0.001799 573.35114 580.83252 576.0 0.001736 572.99426 580.41217 601.0 0.001664 572.58698 579.94281 590.0 0.001695 572.12720 579.42310 559.0 0.001789 571.61389 578.85077 547.0 0.001828 571.04449 578.22424 598.0 0.001672 570.41760 577.54175 601.0 0.001664 569.73083 576.80072 588.0 0.001701 568.98175 575.99878 552.0 0.001812 568.16962 575.13519 574.0 0.001742 567.29120 574.20673 564.0 0.001773 566.34515 573.21210 569.0 0.001757 565.32861 572.14807 564.0 0.001773 564.23883 571.01184 530.0 0.001887 563.07562 569.80371 558.0 0.001792 561.83411 568.51855 593.0 0.001686 560.51398 567.15594 585.0 0.001709 559.11157 565.69128 569.0 0.001757 557.62408 564.16345 557.0 0.001795 556.05054 562.55078 570.0 0.001754 554.38623 560.84851 574.0 0.001742 552.63086 559.05627 543.0 0.001842 550.78003 557.16949 533.0 0.001876 548.83051 555.18524 570.0 0.001754 546.78174 553.09235 577.0 0.001733 544.62805 550.90564 566.0 0.001767 542.36987 548.61566 570.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 1 o 39791.19 40919.16 0.00 3.15061 100.00 1 1 1 2 o 39842.28 40919.16 0.00 3.15061 49.79 2 0 0 1 o 22956.553 22751.498 0.00 2.72851 32.78 2 0 0 2 o 22844.074 22751.498 0.00 2.72851 16.22 2 2 0 1 o 46581.95 44739.96 0.00 1.92935 69.43 2 2 0 2 o 46525.68 44739.96 0.00 1.92935 34.49 2 2 2 1 o 18895.063 17663.869 0.00 1.57531 13.13 2 2 2 2 o 18809.969 17663.869 0.00 1.57531 6.50 3 1 1 1 o 28660.410 27334.227 0.00 1.64535 64.37 3 1 1 2 o 28820.189 27334.227 0.00 1.64535 32.20 4 0 0 1 o 33519.625 31370.541 0.00 1.36426 13.83 4 0 0 2 o 32523.180 31370.541 0.00 1.36426 6.68 3 3 1 1 o 21134.479 21208.578 0.00 1.25193 30.72 3 3 1 2 o 21138.838 21208.578 0.00 1.25193 15.30 4 2 0 1 o 14619.254 14771.054 0.00 1.22023 20.52 4 2 0 2 o 14693.862 14771.054 0.00 1.22023 10.27 4 2 2 1 o 23833.021 24641.219 0.00 1.11391 29.92 4 2 2 2 o 24105.205 24641.219 0.00 1.11391 15.08 3 3 3 1 o 17613.992 17569.916 0.00 1.05020 6.96 3 3 3 2 o 17481.064 17569.916 0.00 1.05020 3.45 5 1 1 1 o 17459.051 17569.920 0.00 1.05020 20.70 5 1 1 2 o 17313.838 17569.920 0.00 1.05020 10.24