data_PB-NAT_publ _pd_block_id 2011-03-22T11:24|PB-NAT|Donghoon_Seoung|X14A _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2011-03-22T11:24 _audit_author_name "Donghoon Seoung" _audit_update_record ; 2011-03-22T11:24 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 40 _refine_ls_goodness_of_fit_all 2.69 _refine_ls_number_restraints 36 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Pb-NAT _cell_length_a 18.7925(6) _cell_length_b 19.2520(6) _cell_length_c 6.53132(25) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2362.98(19) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "F d d 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/4,+y+1/4,+z+1/4 3 +x+1/4,-y+1/4,+z+1/4 4 -x,-y+1/2,+z+1/2 101 +x,+y+1/2,+z+1/2 102 -x+1/4,+y+3/4,+z+3/4 103 +x+1/4,-y+3/4,+z+3/4 104 -x,-y,+z 201 +x+1/2,+y,+z+1/2 202 -x+3/4,+y+1/4,+z+3/4 203 +x+3/4,-y+1/4,+z+3/4 204 -x+1/2,-y+1/2,+z 301 +x+1/2,+y+1/2,+z 302 -x+3/4,+y+3/4,+z+1/4 303 +x+3/4,-y+3/4,+z+1/4 304 -x+1/2,-y,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Si Si 0.0 0.0 0.0 1.0 Uiso 0.01627 8 Si Si2 0.1597(4) 0.2075(4) 0.6185(11) 1.0 Uiso 0.01627 16 Al Al 0.0427(4) 0.08937(35) 0.6062(10) 1.0 Uiso 0.01627 16 O O1 0.0203(7) 0.06543(30) 0.8564(12) 1.0 Uiso 0.01792 16 O O2 0.0852(4) 0.16807(34) 0.6509(16) 1.0 Uiso 0.01792 16 O O3 0.1009(4) 0.0290(4) 0.4964(16) 1.0 Uiso 0.01792 16 O O4 0.2169(4) 0.1509(5) 0.7027(17) 1.0 Uiso 0.01792 16 O O5 0.18183(33) 0.2274(6) 0.3865(12) 1.0 Uiso 0.01792 16 Pb Pb 0.23322(27) 0.02236(25) 0.6508(14) 0.3477(26) Uiso 0.0143 16 Pb Pb2 -0.0165(4) 0.2246(5) 0.2270(20) 0.1523(26) Uiso 0.0143 16 O OW 0.0834(5) 0.1400(5) 0.2477(16) 0.9694 Uiso 0.0143 16 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al2 O11.94 Pb1.00 Si3" _chemical_formula_weight 536.43 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY 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 Si O1 1.6164(18) . 1_554 N Si O1 1.6164(18) . 104_554 N Si O5 1.6204(18) . 102_544 N Si O5 1.6204(18) . 203_454 N Si OW 3.512(11) . 1_555 N Si OW 3.512(11) . 104_555 N Si2 Al 3.108(6) . 2_555 N Si2 Al 3.077(7) . 3_555 N Si2 O2 1.6071(26) . 1_555 N Si2 O3 1.6227(26) . 2_555 N Si2 O4 1.6251(26) . 1_555 N Si2 O5 1.6170(26) . 1_555 N Si2 Pb2 3.076(8) . 4_555 N Si2 OW 3.100(11) . 1_555 N Al Si2 3.108(6) . 102_544 N Al Si2 3.077(7) . 203_454 N Al O1 1.7487(26) . 1_555 N Al O1 3.599(8) . 104_555 N Al O2 1.7378(26) . 1_555 N Al O3 1.7499(26) . 1_555 N Al O4 3.538(6) . 1_555 N Al O4 1.7518(26) . 203_454 N Al Pb 3.184(8) . 203_454 N Al OW 2.649(10) . 1_555 N O1 Si 1.6164(18) . 1_556 N O1 Al 1.7487(26) . 1_555 N O1 Al 3.599(8) . 104_555 N O1 O1 2.633(11) . 104_555 N O1 O2 2.682(8) . 1_555 N O1 O3 2.883(9) . 1_555 N O1 O3 3.744(14) . 104_555 N O1 O4 2.895(9) . 203_454 N O1 O5 2.652(8) . 102_545 N O1 O5 2.606(8) . 203_455 N O1 OW 3.162(14) . 1_556 N O1 OW 3.732(16) . 203_455 N O2 Si2 1.6071(26) . 1_555 N O2 Al 1.7378(26) . 1_555 N O2 O1 2.682(8) . 1_555 N O2 O3 2.877(7) . 1_555 N O2 O3 2.528(7) . 2_555 N O2 O4 2.519(8) . 1_555 N O2 O4 2.896(8) . 203_454 N O2 O5 2.754(8) . 1_555 N O2 Pb 2.889(9) . 2_555 N O2 Pb 2.767(11) . 203_454 N O2 Pb2 3.535(14) . 1_555 N O2 Pb2 2.4869(26) . 4_555 N O2 OW 2.6887(27) . 1_555 N O2 OW 3.935(5) . 1_556 N O3 Si2 1.6227(26) . 102_544 N O3 Al 1.7499(26) . 1_555 N O3 O1 2.883(9) . 1_555 N O3 O1 3.744(14) . 104_555 N O3 O2 2.877(7) . 1_555 N O3 O2 2.528(7) . 102_544 N O3 O3 3.952(17) . 104_555 N O3 O4 3.475(9) . 1_555 N O3 O4 2.789(9) . 102_544 N O3 O4 2.871(9) . 203_454 N O3 O5 2.625(9) . 102_544 N O3 O5 3.954(11) . 203_454 N O3 Pb 2.687(11) . 1_555 N O3 Pb2 2.4972(26) . 3_555 N O3 OW 2.704(11) . 1_555 N O4 Si2 1.6251(26) . 1_555 N O4 Al 3.538(6) . 1_555 N O4 Al 1.7518(26) . 3_555 N O4 O1 2.895(9) . 3_555 N O4 O2 2.519(8) . 1_555 N O4 O2 2.896(8) . 3_555 N O4 O3 3.475(9) . 1_555 N O4 O3 2.789(9) . 2_555 N O4 O3 2.871(9) . 3_555 N O4 O5 2.620(9) . 1_555 N O4 O5 3.658(15) . 204_555 N O4 Pb 2.517(10) . 1_555 N O4 Pb2 2.848(14) . 3_555 N O4 OW 3.894(11) . 1_555 N O4 OW 2.685(10) . 3_555 N O5 Si 1.6204(18) . 2_555 N O5 Si2 1.6170(26) . 1_555 N O5 O1 2.652(8) . 2_554 N O5 O1 2.606(8) . 3_554 N O5 O2 2.754(8) . 1_555 N O5 O3 2.625(9) . 2_555 N O5 O3 3.954(11) . 3_555 N O5 O4 2.620(9) . 1_555 N O5 O4 3.658(15) . 204_555 N O5 O5 2.706(10) . 204_555 N O5 Pb 3.734(8) . 203_454 N O5 Pb2 3.870(10) . 1_555 N O5 Pb2 3.932(10) . 4_555 N O5 OW 2.659(11) . 1_555 N O5 OW 3.227(14) . 2_555 N O5 OW 3.708(16) . 3_555 N Pb Al 3.184(8) . 3_555 N Pb O2 2.767(11) . 3_555 N Pb O2 2.889(9) . 102_544 N Pb O3 2.687(11) . 1_555 N Pb O4 2.517(10) . 1_555 N Pb O5 3.734(8) . 3_555 N Pb Pb 3.4356(32) . 304_554 N Pb Pb 3.4356(32) . 304_555 N Pb Pb2 1.136(8) . 3_555 N Pb Pb2 2.403(8) . 102_545 N Pb OW 2.719(7) . 3_555 N Pb OW 3.633(11) . 102_545 N Pb2 Si2 3.076(8) . 4_554 N Pb2 O2 3.535(14) . 1_555 N Pb2 O2 2.4869(26) . 4_554 N Pb2 O3 2.4972(26) . 203_454 N Pb2 O4 2.848(14) . 203_454 N Pb2 O5 3.870(10) . 1_555 N Pb2 O5 3.932(10) . 4_554 N Pb2 Pb 2.403(8) . 2_554 N Pb2 Pb 1.136(8) . 203_454 N Pb2 Pb2 3.465(7) . 4_554 N Pb2 Pb2 3.465(7) . 4_555 N Pb2 OW 2.4891(26) . 1_555 N Pb2 OW 3.881(14) . 203_454 N OW Si 3.512(11) . 1_555 N OW Si2 3.100(11) . 1_555 N OW Al 2.649(10) . 1_555 N OW O1 3.162(14) . 1_554 N OW O1 3.732(16) . 3_554 N OW O2 3.935(5) . 1_554 N OW O2 2.6887(27) . 1_555 N OW O3 2.704(11) . 1_555 N OW O4 3.894(11) . 1_555 N OW O4 2.685(10) . 203_454 N OW O5 2.659(11) . 1_555 N OW O5 3.227(14) . 102_544 N OW O5 3.708(16) . 203_454 N OW Pb 3.633(11) . 2_554 N OW Pb 2.719(7) . 203_454 N OW Pb2 2.4891(26) . 1_555 N OW Pb2 3.881(14) . 3_555 N 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 O1 Si O1 109.0(6) 1_554 . 104_543 N O1 Si O5 110.0(5) 1_554 . 102_544 N O1 Si O5 107.2(4) 1_554 . 203_454 N O1 Si O5 107.2(4) 104_543 . 102_544 N O1 Si O5 110.0(5) 104_543 . 203_454 N O5 Si O5 113.3(6) 102_544 . 203_454 N O2 Si2 O3 103.0(4) 1_555 . 2_555 N O2 Si2 O4 102.4(5) 1_555 . 1_555 N O2 Si2 O5 117.3(5) 1_555 . 1_555 N O3 Si2 O4 118.4(6) 2_555 . 1_555 N O3 Si2 O5 108.3(6) 2_555 . 1_555 N O4 Si2 O5 107.8(6) 1_555 . 1_555 N O1 Al O2 100.6(4) 1_555 . 1_555 N O1 Al O3 111.0(5) 1_555 . 1_555 N O1 Al O4 111.6(5) 1_555 . 203_454 N O2 Al O3 111.1(4) 1_555 . 1_555 N O2 Al O4 112.2(5) 1_555 . 203_454 N O3 Al O4 110.2(5) 1_555 . 203_454 N Si O1 Al 143.5(5) 1_556 . 1_555 N Si2 O2 Al 142.2(5) 1_555 . 1_555 N Si2 O2 Pb2 94.97(33) 1_555 . 4_555 N Al O2 Pb2 121.3(4) 1_555 . 4_555 N Si2 O3 Al 134.3(5) 102_544 . 1_555 N Si2 O3 Pb2 94.18(33) 102_544 . 3_555 N Al O3 Pb2 131.6(5) 1_555 . 3_555 N Si2 O4 Al 131.3(6) 1_555 . 3_555 N Si2 O4 Pb 133.9(5) 1_555 . 1_555 N Al O4 Pb 94.7(4) 3_555 . 1_555 N Si O5 Si2 141.5(5) 2_555 . 1_555 N O4 Pb Pb 113.38(32) 1_555 . 304_544 N O4 Pb Pb 98.09(27) 1_555 . 304_545 N O4 Pb Pb2 94.8(7) 1_555 . 3_555 N O4 Pb Pb2 106.77(33) 1_555 . 102_545 N Pb Pb Pb 143.81(32) 304_544 . 304_545 N Pb Pb Pb2 20.4(6) 304_544 . 3_555 N Pb Pb Pb2 134.36(30) 304_544 . 102_545 N Pb Pb Pb2 164.0(8) 304_545 . 3_555 N Pb Pb Pb2 9.49(27) 304_545 . 102_545 N Pb2 Pb Pb2 154.7(6) 3_555 . 102_545 N O2 Pb2 O3 60.97(19) 4_554 . 203_454 N O2 Pb2 Pb 68.9(4) 4_554 . 2_554 N O2 Pb2 Pb 98.9(6) 4_554 . 203_454 N O2 Pb2 Pb2 70.7(4) 4_554 . 4_554 N O2 Pb2 Pb2 92.7(5) 4_554 . 4_555 N O2 Pb2 OW 161.1(5) 4_554 . 1_555 N O3 Pb2 Pb 108.37(34) 203_454 . 2_554 N O3 Pb2 Pb 86.9(6) 203_454 . 203_454 N O3 Pb2 Pb2 103.53(35) 203_454 . 4_554 N O3 Pb2 Pb2 97.9(4) 203_454 . 4_555 N O3 Pb2 OW 137.1(5) 203_454 . 1_555 N Pb Pb2 Pb 150.1(8) 2_554 . 203_454 N Pb Pb2 Pb2 8.07(20) 2_554 . 4_554 N Pb Pb2 Pb2 132.9(6) 2_554 . 4_555 N Pb Pb2 OW 95.9(4) 2_554 . 1_555 N Pb Pb2 Pb2 158.1(10) 203_454 . 4_554 N Pb Pb2 Pb2 17.3(4) 203_454 . 4_555 N Pb Pb2 OW 89.1(4) 203_454 . 1_555 N Pb2 Pb2 Pb2 141.0(7) 4_554 . 4_555 N Pb2 Pb2 OW 95.8(4) 4_554 . 1_555 N Pb2 Pb2 OW 89.94(34) 4_555 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' 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 Si 24.0 0.254 0.330 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Al 16.0 0.214 0.246 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C O 95.51 0.049 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Pb 8.0 -4.078 8.502 31.0617 0.69020 13.0637 2.35760 18.4420 8.61800 5.96960 47.2579 13.4118 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_wavelength 0.72969 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0304 _pd_proc_ls_prof_wR_factor 0.0482 _pd_proc_ls_prof_wR_expected 0.0193 _refine_ls_R_Fsqd_factor 0.30564 _pd_proc_ls_background_function ; GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 2692.78 2: -1734.48 3: 594.999 4: -19.5416 5: -103.854 6: 64.3945 7: 6.71509 8: -40.3168 9: 44.5811 10: -41.0004 11: 1.80993 12: 16.4539 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.83490 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.76286, Max= 1.71836 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 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. #1(GU) = 112.139 #2(GV) = -16.707 #3(GW) = 1.111 #4(GP) = 0.000 #5(LX) = 0.406 #6(LY) = 18.119 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00200 _pd_proc_info_datetime 2011-03-22T11:24:49 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 4.405 _pd_meas_2theta_range_max 61.6 _pd_meas_2theta_range_inc 0.005 _pd_proc_2theta_range_min 4.40241 _pd_proc_2theta_range_max 61.59741 _pd_proc_2theta_range_inc 0.005 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 5129.0 0.0 5308.93848 . 5030.0 0.0 5305.80176 . 5336.0 0.0 5302.67432 . 4992.0 0.0 5299.55469 . 5183.0 0.0 5296.44385 . 5209.0 0.0 5293.34229 . 5042.0 0.0 5290.24805 . 5076.0 0.0 5287.16309 . 5112.0 0.0 5284.08594 . 5225.0 0.0 5281.01807 . 5163.0 0.0 5277.95801 . 5175.0 0.0 5274.90723 . 5102.0 0.0 5271.86426 . 5015.0 0.0 5268.83008 . 5158.0 0.0 5265.80469 . 5029.0 0.0 5262.78711 . 5026.0 0.0 5259.77832 . 4940.0 0.0 5256.77783 . 5067.0 0.0 5253.78613 . 5128.0 0.0 5250.80273 . 5109.0 0.0 5247.82764 . 5078.0 0.0 5244.86084 . 5090.0 0.0 5241.90283 . 5183.0 0.0 5238.95313 . 5084.0 0.0 5236.01123 . 5062.0 0.0 5233.07861 . 5280.0 0.0 5230.15479 . 5188.0 0.0 5227.23779 . 4998.0 0.0 5224.33057 . 5122.0 0.0 5221.43066 . 5211.0 0.0 5218.54004 . 5009.0 0.0 5215.65723 . 5087.0 0.0 5212.78320 . 5117.0 0.0 5209.91699 . 5105.0 0.0 5207.05957 . 5103.0 0.0 5204.21045 . 4912.0 0.0 5201.36963 . 4961.0 0.0 5198.53711 . 4967.0 0.0 5195.71289 . 5119.0 0.0 5192.89697 . 5172.0 0.0 5190.08887 . 5003.0 0.0 5187.28955 . 4953.0 0.0 5184.49902 . 5017.0 0.0 5181.71582 . 5224.0 0.0 5178.94141 . 5238.0 0.0 5176.17480 . 5023.0 0.0 5173.41699 . 5209.0 0.0 5170.66748 . 5120.0 0.0 5167.92578 . 4972.0 0.0 5165.19238 . 5030.0 0.0 5162.46729 . 5170.0 0.0 5159.75049 . 5091.0 0.0 5157.04150 . 4958.0 0.0 5154.34131 . 5056.0 0.0 5151.64844 . 5150.0 0.0 5148.96484 . 4935.0 0.0 5146.28906 . 5145.0 0.0 5143.62061 . 5005.0 0.0 5140.96143 . 4972.0 0.0 5138.30957 . 4970.0 0.0 5135.66602 . 4961.0 0.0 5133.03076 . 5033.0 0.0 5130.40332 . 5058.0 0.0 5127.78467 . 5056.0 0.0 5125.17334 . 5031.0 0.0 5122.57031 . 5012.0 0.0 5119.97510 . 5002.0 0.0 5117.38867 . 5052.0 0.0 5114.80957 . 5232.0 0.0 5112.23877 . 4979.0 0.0 5109.67627 . 5037.0 0.0 5107.12109 . 4962.0 0.0 5104.57471 . 4850.0 0.0 5102.03564 . 5096.0 0.0 5099.50537 . 4982.0 0.0 5096.98193 . 4978.0 0.0 5094.46777 . 4944.0 0.0 5091.96094 . 5077.0 0.0 5089.46143 . 5070.0 0.0 5086.97070 . 5086.0 0.0 5084.48779 . 4913.0 0.0 5082.01270 . 5009.0 0.0 5079.54492 . 4952.0 0.0 5077.08594 . 4966.0 0.0 5074.63428 . 5010.0 0.0 5072.19043 . 4964.0 0.0 5069.75488 . 4978.0 0.0 5067.32666 . 4992.0 0.0 5064.90674 . 5012.0 0.0 5062.49414 . 5004.0 0.0 5060.08984 . 5010.0 0.0 5057.69287 . 5011.0 0.0 5055.30420 . 5033.0 0.0 5052.92334 . 4987.0 0.0 5050.54980 . 4924.0 0.0 5048.18408 . 5092.0 0.0 5045.82617 . 5027.0 0.0 5043.47607 . 5008.0 0.0 5041.13379 . 5038.0 0.0 5038.79883 . 5085.0 0.0 5036.47168 . 5016.0 0.0 5034.15234 . 5026.0 0.0 5031.84082 . 5004.0 0.0 5029.53662 . 5047.0 0.0 5027.24023 . 5098.0 0.0 5024.95166 . 4980.0 0.0 5022.67041 . 5168.0 0.0 5020.39697 . 5129.0 0.0 5018.13037 . 5021.0 0.0 5015.87256 . 4941.0 0.0 5013.62158 . 5064.0 0.0 5011.37793 . 5008.0 0.0 5009.14209 . 5079.0 0.0 5006.91406 . 4985.0 0.0 5004.69385 . 5019.0 0.0 5002.48047 . 4953.0 0.0 5000.27441 . 5025.0 0.0 4998.07617 . 4964.0 0.0 4995.88574 . 4962.0 0.0 4993.70215 . 4985.0 0.0001984 4991.52637 4991.52637 5029.0 0.0001984 4989.35791 4989.35791 5016.0 0.0001984 4987.19727 4987.19727 4952.0 0.0002041 4985.04346 4985.04346 5151.0 0.0001929 4982.89697 4982.89697 4966.0 0.0002041 4980.75830 4980.75830 5015.0 0.0001984 4978.62646 4978.62646 4987.0 0.0001984 4976.50244 4976.50244 4894.0 0.0002041 4974.38574 4974.38574 5106.0 0.0001984 4972.27588 4972.27588 5015.0 0.0001984 4970.17383 4970.17383 4893.0 0.0002041 4968.07910 4968.07910 4941.0 0.0002041 4965.99121 4965.99121 4925.0 0.0002041 4963.91064 4963.91064 4950.0 0.0002041 4961.83789 4961.83789 4981.0 0.0001984 4959.77197 4959.77197 4848.0 0.0002041 4957.71289 4957.71289 4928.0 0.0002041 4955.66162 4955.66162 4985.0 0.0001984 4953.61768 4953.61768 5015.0 0.0001984 4951.58057 4951.58057 4887.0 0.0002041 4949.55029 4949.55029 4865.0 0.0002041 4947.52734 4947.52734 5012.0 0.0001984 4945.51172 4945.51172 5086.0 0.0001984 4943.50342 4943.50342 4947.0 0.0002041 4941.50195 4941.50195 4944.0 0.0002041 4939.50781 4939.50781 4927.0 0.0002041 4937.52051 4937.52051 4979.0 0.0001984 4935.54053 4935.54053 4984.0 0.0001984 4933.56738 4933.56738 4969.0 0.0002041 4931.60107 4931.60107 5014.0 0.0001984 4929.64209 4929.64209 4924.0 0.0002041 4927.69043 4927.69043 4980.0 0.0001984 4925.74512 4925.74512 4916.0 0.0002041 4923.80713 4923.80713 5008.0 0.0001984 4921.87598 4921.87598 4941.0 0.0002041 4919.95215 4919.95215 4914.0 0.0002041 4918.03467 4918.03467 4926.0 0.0002041 4916.12451 4916.12451 4939.0 0.0002041 4914.22119 4914.22119 4820.0 0.0002100 4912.32471 4912.32471 5060.0 0.0001984 4910.43506 4910.43506 5051.0 0.0001984 4908.55225 4908.55225 4951.0 0.0002041 4906.67627 4906.67627 4948.0 0.0002041 4904.80762 4904.80762 5014.0 0.0001984 4902.94531 4902.94531 4986.0 0.0001984 4901.08984 4901.08984 5021.0 0.0001984 4899.24121 4899.24121 4926.0 0.0002041 4897.39941 4897.39941 4739.0 0.0002100 4895.56445 4895.56445 4818.0 0.0002100 4893.73584 4893.73584 4910.0 0.0002041 4891.91455 4891.91455 4921.0 0.0002041 4890.09961 4890.09961 4967.0 0.0002041 4888.29150 4888.29150 4923.0 0.0002041 4886.49023 4886.49023 4705.0 0.0002100 4884.69531 4884.69531 4990.0 0.0001984 4882.90674 4882.90674 4934.0 0.0002041 4881.12549 4881.12549 4866.0 0.0002041 4879.35059 4879.35059 4801.0 0.0002100 4877.58203 4877.58203 4821.0 0.0002100 4875.82031 4875.82031 4841.0 0.0002041 4874.06543 4874.06543 4842.0 0.0002041 4872.31689 4872.31689 4920.0 0.0002041 4870.57471 4870.57471 4961.0 0.0002041 4868.83936 4868.83936 4955.0 0.0002041 4867.11035 4867.11035 4809.0 0.0002100 4865.38818 4865.38818 4900.0 0.0002041 4863.67188 4863.67188 4910.0 0.0002041 4861.96240 4861.96240 4948.0 0.0002041 4860.25977 4860.25977 5000.0 0.0001984 4858.56299 4858.56299 5016.0 0.0001984 4856.87256 4856.87256 4931.0 0.0002041 4855.18896 4855.18896 4852.0 0.0002041 4853.51172 4853.51172 4881.0 0.0002041 4851.84082 4851.84082 4929.0 0.0002041 4850.17578 4850.17578 4879.0 0.0002041 4848.51758 4848.51758 4915.0 0.0002041 4846.86572 4846.86572 4776.0 0.0002100 4845.22021 4845.22021 4788.0 0.0002100 4843.58105 4843.58105 4847.0 0.0002041 4841.94775 4841.94775 4881.0 0.0002041 4840.32080 4840.32080 4786.0 0.0002100 4838.70068 4838.70068 4819.0 0.0002100 4837.08643 4837.08643 4953.0 0.0002041 4835.47803 4835.47803 4911.0 0.0002041 4833.87646 4833.87646 5012.0 0.0001984 4832.28076 4832.28076 5021.0 0.0001984 4830.69092 4830.69092 4930.0 0.0002041 4829.10791 4829.10791 4893.0 0.0002041 4827.53027 4827.53027 4748.0 0.0002100 4825.95947 4825.95947 4858.0 0.0002041 4824.39453 4824.39453 4657.0 0.0002163 4822.83545 4822.83545 4838.0 0.0002041 4821.28271 4821.28271 4953.0 0.0002041 4819.73633 4819.73633 4924.0 0.0002041 4818.19531 4818.19531 4834.0 0.0002041 4816.66064 4816.66064 4840.0 0.0002041 4815.13184 4815.13184 4790.0 0.0002100 4813.60938 4813.60938 4792.0 0.0002100 4812.09277 4812.09277 4985.0 0.0001984 4810.58203 4810.58203 4849.0 0.0002041 4809.07715 4809.07715 4746.0 0.0002100 4807.57813 4807.57813 4828.0 0.0002100 4806.08545 4806.08545 4922.0 0.0002041 4804.59863 4804.59863 4858.0 0.0002041 4803.11719 4803.11719 4886.0 0.0002041 4801.64209 4801.64209 4887.0 0.0002041 4800.17285 4800.17285 4669.0 0.0002163 4798.70898 4798.70898 4778.0 0.0002100 4797.25146 4797.25146 4844.0 0.0002041 4795.79932 4795.79932 4907.0 0.0002041 4794.35303 4794.35303 4807.0 0.0002100 4792.91260 4792.91260 4816.0 0.0002100 4791.47803 4791.47803 4809.0 0.0002100 4790.04932 4790.04932 4937.0 0.0002041 4788.62598 4788.62598 4772.0 0.0002100 4787.20850 4787.20850 4727.0 0.0002100 4785.79639 4785.79639 4699.0 0.0002100 4784.39014 4784.39014 4861.0 0.0002041 4782.99023 4782.99023 4913.0 0.0002041 4781.59521 4781.59521 4933.0 0.0002041 4780.20605 4780.20605 4843.0 0.0002041 4778.82227 4778.82227 4790.0 0.0002100 4777.44434 4777.44434 4790.0 0.0002100 4776.07178 4776.07178 4889.0 0.0002041 4774.70459 4774.70459 4917.0 0.0002041 4773.34326 4773.34326 4825.0 0.0002100 4771.98730 4771.98730 4896.0 0.0002041 4770.63721 4770.63721 4797.0 0.0002100 4769.29248 4769.29248 4929.0 0.0002041 4767.95313 4767.95313 4887.0 0.0002041 4766.61914 4766.61914 4688.0 0.0002163 4765.29053 4765.29053 4754.0 0.0002100 4763.96729 4763.96729 4822.0 0.0002100 4762.64990 4762.64990 4863.0 0.0002041 4761.33740 4761.33740 4799.0 0.0002100 4760.03076 4760.03076 4884.0 0.0002041 4758.72900 4758.72900 4808.0 0.0002100 4757.43262 4757.43262 4847.0 0.0002041 4756.14209 4756.14209 4767.0 0.0002100 4754.85645 4754.85645 4682.0 0.0002163 4753.57617 4753.57617 4798.0 0.0002100 4752.30127 4752.30127 4760.0 0.0002100 4751.03125 4751.03125 4803.0 0.0002100 4749.76709 4749.76709 4785.0 0.0002100 4748.50732 4748.50732 4793.0 0.0002100 4747.25342 4747.25342 4823.0 0.0002100 4746.00439 4746.00439 4951.0 0.0002041 4744.76074 4744.76074 4879.0 0.0002041 4743.52246 4743.52246 4784.0 0.0002100 4742.28906 4742.28906 4844.0 0.0002041 4741.06055 4741.06055 4878.0 0.0002041 4739.83740 4739.83740 4667.0 0.0002163 4738.61914 4738.61914 4896.0 0.0002041 4737.40625 4737.40625 4760.0 0.0002100 4736.19824 4736.19824 4688.0 0.0002163 4734.99561 4734.99561 4731.0 0.0002100 4733.79736 4733.79736 4678.0 0.0002163 4732.60449 4732.60449 4728.0 0.0002100 4731.41650 4731.41650 4760.0 0.0002100 4730.23389 4730.23389 4786.0 0.0002100 4729.05566 4729.05566 4745.0 0.0002100 4727.88281 4727.88281 4698.0 0.0002100 4726.71484 4726.71484 4934.0 0.0002041 4725.55127 4725.55127 4769.0 0.0002100 4724.39307 4724.39307 4776.0 0.0002100 4723.23975 4723.23975 4800.0 0.0002100 4722.09082 4722.09082 4823.0 0.0002100 4720.94727 4720.94727 4726.0 0.0002100 4719.80859 4719.80859 4685.0 0.0002163 4718.67432 4718.67432 4714.0 0.0002100 4717.54492 4717.54492 4889.0 0.0002041 4716.42041 4716.42041 4805.0 0.0002100 4715.30078 4715.30078 4789.0 0.0002100 4714.18555 4714.18555 4741.0 0.0002100 4713.07520 4713.07520 4793.0 0.0002100 4711.96973 4711.96973 4700.0 0.0002100 4710.86865 4710.86865 4627.0 0.0002163 4709.77246 4709.77246 4722.0 0.0002100 4708.68066 4708.68066 4793.0 0.0002100 4707.59375 4707.59375 4812.0 0.0002100 4706.51123 4706.51123 4709.0 0.0002100 4705.43359 4705.43359 4665.0 0.0002163 4704.36084 4704.36084 4651.0 0.0002163 4703.29199 4703.29199 4778.0 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0.0001984 4653.61377 4734.79297 5029.0 0.0001984 4652.76367 4755.69824 4903.0 0.0002041 4651.91748 4789.93213 5065.0 0.0001984 4651.07471 4853.16357 5439.0 0.0001826 4650.23584 4975.95752 6164.0 0.0001602 4649.40039 5201.49658 6787.0 0.0001487 4648.56836 5562.34229 8201.0 0.0001208 4647.74023 6032.28955 8999.0 0.0001108 4646.91553 6454.28711 8779.0 0.0001132 4646.09473 6535.15137 7832.0 0.0001291 4645.27686 6198.24902 6952.0 0.0001452 4644.46289 5716.43848 6071.0 0.0001644 4643.65283 5307.47949 5581.0 0.0001778 4642.84570 5034.47168 5387.0 0.0001877 4642.04248 4878.90283 5082.0 0.0001984 4641.24219 4797.34961 5127.0 0.0001929 4640.44580 4753.69287 4993.0 0.0001984 4639.65283 4727.52979 4895.0 0.0002041 4638.86279 4709.73340 4753.0 0.0002100 4638.07666 4696.57520 4901.0 0.0002041 4637.29395 4686.39258 4655.0 0.0002163 4636.51416 4678.28711 4702.0 0.0002100 4635.73828 4671.69336 4694.0 0.0002100 4634.96533 4666.22705 4824.0 0.0002100 4634.19580 4661.61914 4862.0 0.0002041 4633.42969 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2442.0 0.000416 1964.96167 2461.39063 2422.0 0.000416 1964.52454 2422.80005 2348.0 0.000434 1964.08789 2380.59619 2300.0 0.000434 1963.65125 2340.40332 2277.0 0.000434 1963.21509 2306.08398 2227.0 0.000453 1962.77905 2280.00366 2195.0 0.000453 1962.34326 2263.40356 2155.0 0.000473 1961.90784 2256.65991 2181.0 0.000453 1961.47241 2259.41406 2153.0 0.000473 1961.03748 2270.58887 2258.0 0.000434 1960.60254 2288.30298 2231.0 0.000453 1960.16797 2309.67896 2313.0 0.000434 1959.73364 2330.68481 2351.0 0.000434 1959.29956 2346.34985 2503.0 0.000400 1958.86560 2351.80688 2427.0 0.000416 1958.43213 2344.07739 2560.0 0.000384 1957.99878 2323.41455 2521.0 0.000400 1957.56567 2292.96826 2481.0 0.000400 1957.13281 2257.09155 2375.0 0.000416 1956.70020 2219.72388 2341.0 0.000434 1956.26782 2183.67896 2334.0 0.000434 1955.83569 2150.65967 2209.0 0.000453 1955.40393 2121.53198 2182.0 0.000453 1954.97241 2096.59375 2129.0 0.000473 1954.54089 2075.76660 2123.0 0.000473 1954.10986 2058.73315 2139.0 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. 1449.0 . . . 1508.0 . . . 1338.0 . . . 1448.0 . . . 1493.0 . . . 1499.0 . . . 1404.0 . . . 1397.0 . . . 1460.0 . . . 1482.0 . . . 1465.0 . . . 1435.0 . . . 1390.0 . . . 1481.0 . . . 1462.0 . . . 1447.0 . . . 1420.0 . . . 1501.0 . . . 1457.0 . . . 1453.0 . . . 1403.0 . . . 1472.0 . . . 1524.0 . . . 1428.0 . . . 1512.0 . . . 1482.0 . . . 1452.0 . . . 1470.0 . . . 1463.0 . . . 1428.0 . . . 1428.0 . . . 1511.0 . . . 1483.0 . . . 1459.0 . . . 1524.0 . . . 1456.0 . . . 1446.0 . . . 1480.0 . . . 1505.0 . . . 1459.0 . . . 1444.0 . . . 1475.0 . . . 1501.0 . . . 1488.0 . . . 1458.0 . . . 1427.0 . . . 1501.0 . . . 1450.0 . . . 1414.0 . . . 1477.0 . . . 1474.0 . . . 1442.0 . . . 1479.0 . . . 1459.0 . . . 1417.0 . . . 1432.0 . . . 1483.0 . . . 1421.0 . . . 1482.0 . . . 1453.0 . . . 1450.0 . . . 1487.0 . . . 1451.0 . . . 1454.0 . . . 1423.0 . . . 1438.0 . . . 1505.0 . . . 1479.0 . . . 1470.0 . . . 1453.0 . . . 1501.0 . . . 1441.0 . . . 1420.0 . . . 1434.0 . . . 1496.0 . . . 1421.0 . . . 1451.0 . . . 1456.0 . . . 1457.0 . . . 1460.0 . . . 1469.0 . . . 1469.0 . . . 1474.0 . . . 1412.0 . . . 1457.0 . . . 1449.0 . . . 1465.0 . . . 1452.0 . . . 1437.0 . . . 1447.0 . . . 1472.0 . . . 1434.0 . . . 1411.0 . . . 1474.0 . . . 1490.0 . . . 1500.0 . . . 1465.0 . . . 1513.0 . . . 1477.0 . . . 1457.0 . . . 1435.0 . . . 1443.0 . . . 1461.0 . . . 1473.0 . . . 1430.0 . . . 1452.0 . . . 1444.0 . . . 1466.0 . . . 1437.0 . . . 1491.0 . . . 1460.0 . . . 1459.0 . . . 1463.0 . . . 1424.0 . . . 1490.0 . . . 1425.0 . . . 1447.0 . . . 1475.0 . . . 1468.0 . . . 1446.0 . . . 1486.0 . . . 1487.0 . . . 1450.0 . . . 1440.0 . . . 1444.0 . . . 1413.0 . . . 1501.0 . . . 1447.0 . . . 1492.0 . . . 1453.0 . . . 1462.0 . . . 1501.0 . . . 1477.0 . . . 1481.0 . . . 1444.0 . . . 1458.0 . . . 1438.0 . . . 1459.0 . . . 1382.0 . . . 1488.0 . . . 1437.0 . . . 1507.0 . . . 1459.0 . . . 1402.0 . . . 1435.0 . . . 1434.0 . . . 1423.0 . . . 1483.0 . . . 1469.0 . . . 1435.0 . . . 1485.0 . . . 1418.0 . . . 1410.0 . . . 1514.0 . . . 1461.0 . . . 1505.0 . . . 1454.0 . . . 1472.0 . . . 1503.0 . . . 1473.0 . . . 1492.0 . . . 1443.0 . . . 1412.0 . . . 1512.0 . . . 1469.0 . . . 1488.0 . . . 1447.0 . . . 1476.0 . . . 1516.0 . . . 1461.0 . . . 1519.0 . . . 1473.0 . . . 1484.0 . . . 1473.0 . . . 1529.0 . . . 1463.0 . . . 1515.0 . . . 1431.0 . . . 1491.0 . . . 1462.0 . . . 1483.0 . . . 1489.0 . . . 1498.0 . . . 1504.0 . . . 1471.0 . . . 1499.0 . . . 1437.0 . . . 1439.0 . . . 1499.0 . . . 1461.0 . . . 1453.0 . . . 1487.0 . . . 1471.0 . . . 1481.0 . . . 1477.0 . . . 1454.0 . . . 1461.0 . . . 1454.0 . . . 1436.0 . . . 1450.0 . . . 1409.0 . . . 1444.0 . . . 1479.0 . . . 1404.0 . . . 1452.0 . . . 1479.0 . . . 1470.0 . . . 1453.0 . . . 1420.0 . . . 1439.0 . . . 1472.0 . . . 1460.0 . . . 1453.0 . . . 1451.0 . . . 1447.0 . . . 1451.0 . . . 1485.0 . . . 1461.0 . . . 1460.0 . . . 1475.0 . . . 1492.0 . . . 1443.0 . . . 1486.0 . . . 1427.0 . . . 1500.0 . . . 1489.0 . . . 1440.0 . . . 1504.0 . . . 1449.0 . . . 1451.0 . . . 1462.0 . . . 1448.0 . . . 1442.0 . . . 1444.0 . . . 1505.0 . . . 1393.0 . . . 1457.0 . . . 1420.0 . . . 1471.0 . . . 1478.0 . . . 1422.0 . . . 1470.0 . . . 1499.0 . . . 1393.0 . . . 1408.0 . . . 1471.0 . . . 1448.0 . . . 1452.0 . . . 1418.0 . . . 1492.0 . . . 1468.0 . . . 1411.0 . . . 1442.0 . . . 1492.0 . . . 1438.0 . . . 1445.0 . . . 1431.0 . . . 1393.0 . . . 1485.0 . . . 1426.0 . . . 1406.0 . . . 1469.0 . . . 1461.0 . . . 1440.0 . . . 1434.0 . . . 1436.0 . . . 1494.0 . . . 1448.0 . . . 1477.0 . . . 1514.0 . . . 1459.0 . . . 1428.0 . . . 1509.0 . . . 1442.0 . . . 1476.0 . . . 1440.0 . . . 1428.0 . . . 1455.0 . . . 1449.0 . . . 1484.0 . . . 1434.0 . . . 1467.0 . . . 1488.0 . . . 1410.0 . . . 1477.0 . . . 1387.0 . . . 1455.0 . . . 1474.0 . . . 1467.0 . . . 1453.0 . . . 1458.0 . . . 1458.0 . . . 1352.0 . . . 1404.0 . . . 1403.0 . . . 1442.0 . . . 1401.0 . . . 1495.0 . . . 1443.0 . . . 1489.0 . . . 1422.0 . . . 1447.0 . . . 1469.0 . . . 1438.0 . . . 1440.0 . . . 1503.0 . . . 1483.0 . . . 1434.0 . . . 1411.0 . . . 1467.0 . . . 1506.0 . . . 1453.0 . . . 1400.0 . . . 1460.0 . . . 1444.0 . . . 1410.0 . . . 1434.0 . . . 1500.0 . . . 1439.0 . . . 1487.0 . . . 1477.0 . . . 1489.0 . . . 1440.0 . . . 1482.0 . . . 1412.0 . . . 1469.0 . . . 1523.0 . . . 1443.0 . . . 1432.0 . . . 1469.0 . . . 1412.0 . . . 1463.0 . . . 1422.0 . . . 1468.0 . . . 1395.0 . . . 1423.0 . . . 1471.0 . . . 1399.0 . . . 1395.0 . . . 1422.0 . . . 1397.0 . . . 1436.0 . . . 1433.0 . . . 1448.0 . . . 1395.0 . . . 1492.0 . . . 1428.0 . . . 1349.0 . . . 1470.0 . . . 1417.0 . . . 1459.0 . . . 1460.0 . . . 1343.0 . . . 1411.0 . . . 1414.0 . . . 1362.0 . . . 1450.0 . . . 1472.0 . . . 1421.0 . . . 1442.0 . . . 1436.0 . . . 1417.0 . . . 1520.0 . . . 1528.0 . . . 1315.0 . . . 1404.0 . . . 1413.0 . . . 1474.0 . . . 1420.0 . . . 1435.0 . . . 1539.0 . . . 1353.0 . . . 1427.0 . . . 1458.0 . . . 1573.0 . . . 1437.0 . . . 1419.0 . . . 1446.0 . . . 1471.0 . . . 1475.0 . . . 1409.0 . . . 1433.0 . . . 1456.0 . . . 1473.0 . . . 1485.0 . . . 1487.0 . . . 1525.0 . . . 1445.0 . . . 1370.0 . . . 1459.0 . . . 1483.0 . . . 1388.0 . . . 1428.0 . . . 1518.0 . . . 1458.0 . . . 1469.0 . . . 1397.0 . . . 1453.0 . . . 1488.0 . . . 1435.0 . . . 1463.0 . . . 1478.0 . . . 1320.0 . . . 1437.0 . . . 1541.0 . . . 1441.0 . . . 1541.0 . . . 1467.0 . . . 1419.0 . . . 1530.0 . . . 1470.0 . . . 1495.0 . . . 1457.0 . . . 1476.0 . . . 1431.0 . . . 1424.0 . . . 1495.0 . . . 1572.0 . . . 1507.0 . . . 1517.0 . . . 1456.0 . . . 1458.0 . . . 1558.0 . . . 1437.0 . . . 1405.0 . . . 1469.0 . . . 1444.0 . . . 1404.0 . . . 1512.0 . . . 1429.0 . . . 1424.0 . . . 1483.0 . . . 1506.0 . . . 1459.0 . . . 1460.0 . . . 1458.0 . . . 1470.0 . . . 1409.0 . . . 1469.0 . . . 1509.0 . . . 1439.0 . . . 1471.0 . . . 1479.0 . . . 1381.0 . . . 1473.0 . . . 1453.0 . . . 1462.0 . . . 1495.0 . . . 1444.0 . . . 1484.0 . . . 1413.0 . . . 1440.0 . . . 1519.0 . . . 1444.0 . . . 1450.0 . . . 1502.0 . . . 1436.0 . . . 1481.0 . . . 1455.0 . . . 1495.0 . . . 1430.0 . . . 1408.0 . . . 1435.0 . . . 1403.0 . . . 1469.0 . . . 1465.0 . . . 1481.0 . . . 1395.0 . . . 1450.0 . . . 1434.0 . . . 1435.0 . . . 1458.0 . . . 1467.0 . . . 1427.0 . . . 1462.0 . . . 1448.0 . . . 1441.0 . . . 1468.0 . . . 1446.0 . . . 1445.0 . . . 1474.0 . . . 1495.0 . . . 1449.0 . . . 1400.0 . . . 1473.0 . . . 1460.0 . . . 1435.0 . . . 1373.0 . . . 1463.0 . . . 1374.0 . . . 1436.0 . . . 1453.0 . . . 1533.0 . . . 1499.0 . . . 1449.0 . . . 1481.0 . . . 1446.0 . . . 1425.0 . . . 1463.0 . . . 1426.0 . . . 1485.0 . . . 1441.0 . . . 1498.0 . . . 1468.0 . . . 1451.0 . . . 1435.0 . . . 1452.0 . . . 1473.0 . . . 1464.0 . . . 1514.0 . . . 1465.0 . . . 1461.0 . . . 1434.0 . . . 1427.0 . . . 1462.0 . . . 1481.0 . . . 1546.0 . . . 1386.0 . . . 1431.0 . . . 1472.0 . . . 1423.0 . . . 1484.0 . . . 1506.0 . . . 1491.0 . . . 1439.0 . . . 1430.0 . . . 1400.0 . . . 1444.0 . . . 1422.0 . . . 1503.0 . . . 1469.0 . . . 1520.0 . . . 1503.0 . . . 1512.0 . . . 1461.0 . . . 1463.0 . . . 1450.0 . . . 1472.0 . . . 1423.0 . . . 1563.0 . . . 1438.0 . . . 1511.0 . . . 1415.0 . . . 1458.0 . . . 1491.0 . . . 1499.0 . . . 1515.0 . . . 1588.0 . . . 1487.0 . . . 1512.0 . . . 1465.0 . . . 1458.0 . . . 1504.0 . . . 1516.0 . . . 1535.0 . . . 1442.0 . . . 1451.0 . . . 1540.0 . . . 1425.0 . . . 1453.0 . . . 1490.0 . . . 1474.0 . . . 1472.0 . . . 1369.0 . . . 1456.0 . . . 1481.0 . . . 1521.0 . . . 1478.0 . . . 1481.0 . . . 1527.0 . . . 1519.0 . . . 1403.0 . . . 1497.0 . . . 1454.0 . . . 1451.0 . . . 1492.0 . . . 1388.0 . . . 1487.0 . . . 1427.0 . . . 1540.0 . . . 1492.0 . . . 1444.0 . . . 1482.0 . . . 1438.0 . . . 1424.0 . . . 1460.0 . . . 1511.0 . . . 1481.0 . . . 1476.0 . . . 1500.0 . . . 1447.0 . . . 1504.0 . . . 1456.0 . . . 1443.0 . . . 1436.0 . . . 1427.0 . . . 1500.0 . . . 1430.0 . . . 1506.0 . . . 1449.0 . . . 1455.0 . . . 1492.0 . . . 1496.0 . . . 1470.0 . . . 1450.0 . . . 1472.0 . . . 1463.0 . . . 1459.0 . . . 1474.0 . . . 1488.0 . . . 1512.0 . . . 1478.0 . . . 1496.0 . . . 1483.0 . . . 1483.0 . . . 1498.0 . . . 1470.0 . . . 1432.0 . . . 1359.0 . . . 1437.0 . . . 1470.0 . . . 1426.0 . . . 1470.0 . . . 1471.0 . . . 1482.0 . . . 1449.0 . . . 1492.0 . . . 1528.0 . . . 1410.0 . . . 1457.0 . . . 1489.0 . . . 1437.0 . . . 1470.0 . . . 1458.0 . . . 1509.0 . . . 1452.0 . . . 1435.0 . . . 1505.0 . . . 1417.0 . . . 1479.0 . . . 1436.0 . . . 1456.0 . . . 1418.0 . . . 1435.0 . . . 1401.0 . . . 1383.0 . . . 1483.0 . . . 1468.0 . . . 1475.0 . . . 1511.0 . . . 1519.0 . . . 1474.0 . . . 1505.0 . . . 1472.0 . . . 1423.0 . . . 1392.0 . . . 1473.0 . . . 1470.0 . . . 1414.0 . . . 1425.0 . . . 1437.0 . . . 1454.0 . . . 1441.0 . . . 1357.0 . . . 1411.0 . . . 1482.0 . . . 1478.0 . . . 1442.0 . . . 1505.0 . . . 1404.0 . . . 1437.0 . . . 1476.0 . . . 1500.0 . . . 1521.0 . . . 1420.0 . . . 1513.0 . . . 1520.0 . . . 1422.0 . . . 1388.0 . . . 1478.0 . . . 1488.0 . . . 1504.0 . . . 1488.0 . . . 1447.0 . . . 1508.0 . . . 1428.0 . . . 1536.0 . . . 1577.0 . . . 1485.0 . . . 1538.0 . . . _pd_meas_number_of_points 11440 _pd_proc_number_of_points 11440 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 2 2 0 o 55445.63 26245.492 180.00 6.72390 24.34 1 1 1 o 70086.10 68119.44 113.29 5.87506 100.00 0 4 0 o 285958.34 261860.14 0.00 4.81299 34.17 4 0 0 o 289296.84 316992.31 0.00 4.69813 32.29 1 3 1 o 73612.52 48272.55 26.93 4.44747 44.14 3 1 1 o 72704.37 36467.17 43.52 4.40121 43.10 2 4 0 o 26790.137 10445.049 0.00 4.28372 5.77 4 2 0 o 15835.597 13484.180 -180.00 4.22209 3.44 4 4 0 o 104986.13 129694.91 0.00 3.36195 11.41 1 5 1 o 66975.87 66101.63 65.54 3.26642 17.46 5 1 1 o 77621.85 50968.67 -148.57 3.21197 20.67 0 2 2 o 76246.63 96655.01 38.75 3.09254 15.31 2 0 2 o 75189.95 90477.39 -75.34 3.08467 14.34 2 6 0 o 154324.64 175026.73 180.00 3.03650 14.55 6 2 0 o 214168.11 262474.72 -180.00 2.97839 19.30 2 2 2 o 37064.68 49324.68 -70.35 2.93753 13.77 3 5 1 o 147987.91 167314.81 94.24 2.93133 32.42 5 3 1 o 145073.47 127513.71 -10.34 2.90479 31.04 4 6 0 o 90901.23 109068.30 0.00 2.64967 6.90 6 4 0 o 43728.22 75276.85 -180.00 2.62517 3.13 2 4 2 o 80227.24 86912.15 -82.78 2.59706 17.80 4 2 2 o 95069.74 113642.34 82.64 2.58314 20.70 1 7 1 o 80685.20 119362.09 20.00 2.51197 11.64 5 5 1 o 58081.20 37862.19 105.80 2.48695 8.18 7 1 1 o 84279.38 105716.73 55.81 2.46266 12.00 0 8 0 o 21891.600 27475.020 0.00 2.40649 0.60 3 7 1 o 56064.54 28274.893 -69.30 2.34965 7.10 8 0 0 o 109431.95 54151.68 0.00 2.34906 3.15 4 4 2 o 12085.508 3652.153 -178.53 2.34247 2.20 2 8 0 o 28014.242 6159.950 180.00 2.33125 1.63 7 3 1 o 56098.62 31402.215 -58.97 2.31575 6.95 0 6 2 o 113017.98 91850.82 95.21 2.28875 8.81 8 2 0 o 11900.188 12634.988 0.00 2.28209 0.58 6 0 2 o 106755.37 110783.46 -71.27 2.26047 7.93 6 6 0 o 187082.05 193530.13 180.00 2.24130 9.87 2 6 2 o 29004.781 31154.916 -149.78 2.22373 4.52 6 2 2 o 12409.721 18737.740 -70.85 2.20060 1.85 1 1 3 o 21602.934 6750.763 55.62 2.14913 5.02 4 8 0 o 74281.04 45054.60 0.00 2.14186 3.69 8 4 0 o 119175.55 150735.19 0.00 2.11105 5.51 5 7 1 o 53714.97 67112.41 -14.12 2.10149 4.98 7 5 1 o 44635.18 37529.41 116.22 2.08677 4.15 4 6 2 o 47318.93 22404.742 72.40 2.05758 5.58 1 3 3 o 31125.926 14748.748 96.97 2.04940 6.09 6 4 2 o 38550.02 22458.490 -119.34 2.04604 4.37 3 1 3 o 45254.22 26593.271 153.66 2.04481 8.48 1 9 1 o 72976.96 88814.51 71.73 2.02106 6.16 9 1 1 o 58464.37 63773.74 168.79 1.97836 4.78 3 3 3 o 26531.287 27459.588 15.67 1.95835 4.58 3 9 1 o 98176.68 108607.90 171.05 1.93359 7.96 6 8 0 o 24435.971 20730.666 180.00 1.90827 0.84 9 3 1 o 72744.77 52493.38 -74.19 1.89974 5.82 2 8 2 o 14615.253 9234.680 -38.52 1.89739 1.44 8 6 0 o 13286.961 8824.635 0.00 1.89541 0.44 2 10 0 o 2814.207 1114.947 0.00 1.88602 0.13 1 5 3 o 30396.424 14949.880 90.46 1.88558 4.23 5 1 3 o 51598.89 23646.371 41.23 1.87492 7.04 8 2 2 o 45723.18 17625.637 45.95 1.87060 4.36 6 6 2 o 698.329 151.388 93.61 1.84794 0.12 10 2 0 o 16256.327 11953.163 180.00 1.84443 0.51 7 7 1 o 139149.14 98607.84 -68.58 1.84304 10.80 3 5 3 o 52096.62 51876.49 44.17 1.81394 6.42 5 3 3 o 44979.92 35822.27 -136.77 1.80760 5.51 4 8 2 o 30530.408 23014.857 89.88 1.79101 2.58 5 9 1 o 78116.57 68723.33 90.60 1.78807 5.40 4 10 0 o 138598.25 127934.93 0.00 1.78143 4.79 8 4 2 o 28164.338 27508.549 39.52 1.77287 2.36 9 5 1 o 64319.12 50096.07 140.52 1.76707 4.37 10 4 0 o 149224.09 194341.38 -180.00 1.75054 4.91 1 7 3 o 10650.477 2090.861 -123.89 1.70001 1.03 5 5 3 o 65589.96 27605.494 48.03 1.69219 6.54 7 1 3 o 15181.650 13253.912 140.46 1.68448 1.43 1 11 1 o 187930.97 164085.53 -21.02 1.68374 11.94 8 8 0 o 25700.881 19513.770 0.00 1.68098 0.78 0 10 2 o 120872.60 75677.52 54.15 1.65845 4.57 6 8 2 o 22876.068 21133.914 -46.85 1.64760 1.64 3 7 3 o 14227.251 13425.002 -24.41 1.64696 1.29 11 1 1 o 142610.53 135853.09 95.35 1.64675 8.61 6 10 0 o 44379.74 34080.734 0.00 1.64013 1.45 8 6 2 o 42459.54 32847.074 46.71 1.63930 3.00 7 3 3 o 7009.576 5086.952 27.13 1.63515 0.74 2 10 2 o 3284.291 2538.519 169.46 1.63321 0.25 0 0 4 o 207642.70 166910.19 -137.85 1.63283 6.72 3 11 1 o 56515.63 47208.45 -109.28 1.63214 3.20 10 0 2 o 110509.08 94831.09 -89.39 1.62881 3.88 10 6 0 o 6380.954 6308.377 0.00 1.62160 0.27 7 9 1 o 85403.48 86315.49 170.45 1.62065 4.96 9 7 1 o 78868.40 69090.48 -82.21 1.61163 4.64 10 2 2 o 3619.472 1984.565 -131.74 1.60598 0.23 0 12 0 o 368.594 191.133 180.00 1.60433 0.00 11 3 1 o 56887.99 32247.529 -11.18 1.60057 3.18 2 2 4 o 66689.41 72810.84 75.98 1.58672 7.19 2 12 0 o 5195.108 2491.158 -180.00 1.58144 0.14 12 0 0 o 196976.50 78122.79 0.00 1.56604 2.71 4 10 2 o 15131.057 5331.963 28.28 1.56388 0.99 5 7 3 o 30032.398 22872.424 -45.18 1.55422 2.41 7 5 3 o 5220.194 3895.059 -149.70 1.54824 0.47 0 4 4 o 53991.27 45766.13 -116.47 1.54627 2.65 12 2 0 o 12977.037 11244.962 0.00 1.54572 0.32 10 4 2 o 44126.16 37859.12 -43.11 1.54286 2.74 4 0 4 o 60840.14 52079.73 -116.54 1.54234 2.93 5 11 1 o 20705.121 17510.807 4.03 1.54176 0.97 2 4 4 o 12593.641 8217.233 -165.94 1.52575 1.39 4 2 4 o 11800.458 6453.568 -82.60 1.52291 1.22 1 9 3 o 9420.835 4769.584 108.45 1.52083 0.63 11 5 1 o 34573.430 17151.646 125.15 1.51879 1.73 4 12 0 o 40910.81 17350.264 0.00 1.51825 1.15 9 1 3 o 22086.002 14904.188 55.63 1.50238 1.52 8 8 2 o 107640.64 141199.64 87.51 1.49459 6.10 12 4 0 o 57002.71 67234.02 0.00 1.48919 1.42 8 10 0 o 112135.60 129682.15 0.00 1.48901 2.52 3 9 3 o 32196.660 40245.32 32.99 1.48249 2.12 10 8 0 o 100491.14 125458.71 -180.00 1.48114 2.19 4 4 4 o 43589.13 34330.156 -91.18 1.46876 3.65 9 3 3 o 30301.764 19337.250 -91.36 1.46707 1.98 6 10 2 o 8162.917 4860.076 -76.42 1.46567 0.40 9 9 1 o 17695.051 5443.133 41.37 1.45657 0.87 10 6 2 o 11258.854 4966.877 -84.89 1.45239 0.55 7 7 3 o 7821.590 5688.382 -124.35 1.44048 0.47 1 13 1 o 43825.21 33331.762 77.88 1.44001 1.87 2 6 4 o 66321.34 58894.46 26.18 1.43810 5.41 6 2 4 o 68567.98 73305.08 39.92 1.43178 5.37 7 11 1 o 23275.650 23475.553 -71.16 1.43054 1.00 6 12 0 o 23934.920 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