# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_coden_ASTM XX _journal_coeditor_code XX _journal_coeditor_name XX _journal_coeditor_notes ; ? ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number 2046-2069 _journal_date_accepted XX _journal_date_from_coeditor XX _journal_date_printers_final XX _journal_date_printers_first XX _journal_date_proofs_in XX _journal_date_proofs_out XX _journal_date_recd_electronic 2046-2069 _journal_date_to_coeditor 'Suning Wang' _journal_issue XX _journal_page_first ? _journal_page_last XX _journal_paper_category XX _journal_suppl_publ_number 'Inorganic Materials' _journal_suppl_publ_pages XX _journal_techeditor_code XX _journal_techeditor_notes ; ? ; _journal_volume ? _journal_year ? _publ_author_address UniversidadeEstadualPaulistaP.O.Box355 _publ_author_footnote L.S.Cavalcante _publ_contact_author_address UniversidadeEstadualPaulista,Brazil _publ_contact_author_email laeciosc@bol.com.br _publ_contact_author_fax +55-16-33618214 _publ_contact_author_phone +55-16-33615215 # 1. SUBMISSION DETAILS _publ_contact_author_name L.S.Cavalcante _publ_contact_letter ; ? ; _publ_requested_category FI _publ_requested_coeditor_name SuningWang #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; 'Structuralrefinement,growth process,photoluminescence' ; loop_ _publ_author_name L.S.Cavalcante F.M.C.Batista M.A.P.Almeida A.C.Rabelo I.C.Nogueira N.C.Batista J.A.Varela M.R.M.C.Santos E.Longo 'M.S.Li ' data_120312-ICSD _database_code_depnum_ccdc_archive 'CCDC 871280' #TrackingRef '- BaPr1WO4-2012-03-12.cif' _database_code_ICSD 120312 _audit_creation_date 2012-03-12 _chemical_name_systematic 'Barium tungstate, scheelite-type' _chemical_formula_structural 'Ba0.99Pr0.01 (W O4)' _chemical_formula_sum 'Pr0.04 Ba3.96 W4 O16' _chemical_name_structure_type CaWO4 _exptl_crystal_density_diffrn 6.41271 _cell_measurement_pressure 1.0 loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'RSC Advances , 2012 (3,2012-)' 2012 3 20120312-1 20120312-12 RSCADV _cell_length_a 5.602(2) _cell_length_b 5.602(2) _cell_length_c 12.712(0) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 398.97 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+3/4, x+3/4, -z+3/4' 2 'y+1/4, -x+3/4, -z+3/4' 3 'x, y+1/2, -z' 4 '-x, -y, -z' 5 'y+1/4, -x+1/4, z+1/4' 6 '-y+3/4, x+1/4, z+1/4' 7 '-x, -y+1/2, z' 8 'x, y, z' 9 '-y+1/4, x+1/4, -z+1/4' 10 'y+3/4, -x+1/4, -z+1/4' 11 'x+1/2, y, -z+1/2' 12 '-x+1/2, -y+1/2, -z+1/2' 13 'y+3/4, -x+3/4, z+3/4' 14 '-y+1/4, x+3/4, z+3/4' 15 '-x+1/2, -y, z+1/2' 16 'x+1/2, y+1/2, z+1/2' loop_ _atom_type_symbol _atom_type_oxidation_number Pr3+ 3 Ba2+ 2 W6+ 6 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Pr1 Pr3+ 4 b 0 0.25 0.625 . 0.01 0 Ba1 Ba2+ 4 b 0 0.25 0.625 . 0.99 0 W1 W6+ 4 a 0 0.25 0.125 . 1. 0 O1 O2- 16 f 0.2150(9) 0.1238(4) 0.03712 . 1. 0 #End of data_120312-ICSD # Attachment '- BaPr2WO4-2012-03-13.cif' #(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved. data_120313-ICSD _database_code_depnum_ccdc_archive 'CCDC 871281' #TrackingRef '- BaPr2WO4-2012-03-13.cif' _database_code_ICSD 120313 _audit_creation_date 2012-03-13 _chemical_name_systematic 'Barium tungstate, scheelite-type' _chemical_formula_structural 'Ba0.98Pr0.02 (W O4)' _chemical_formula_sum 'Pr0.08Ba3.92 W4O16' _chemical_name_structure_type CaWO4 _exptl_crystal_density_diffrn 6.46366 _cell_measurement_pressure 1.0 loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'RSC Advances , 2012 (3,2012-)' 2012 3 20120312-1 20120313-12 RSCADV _cell_length_a 5.607(2) _cell_length_b 5.607(2) _cell_length_c 12.722(3) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 399.99 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+3/4, x+3/4, -z+3/4' 2 'y+1/4, -x+3/4, -z+3/4' 3 'x, y+1/2, -z' 4 '-x, -y, -z' 5 'y+1/4, -x+1/4, z+1/4' 6 '-y+3/4, x+1/4, z+1/4' 7 '-x, -y+1/2, z' 8 'x, y, z' 9 '-y+1/4, x+1/4, -z+1/4' 10 'y+3/4, -x+1/4, -z+1/4' 11 'x+1/2, y, -z+1/2' 12 '-x+1/2, -y+1/2, -z+1/2' 13 'y+3/4, -x+3/4, z+3/4' 14 '-y+1/4, x+3/4, z+3/4' 15 '-x+1/2, -y, z+1/2' 16 'x+1/2, y+1/2, z+1/2' loop_ _atom_type_symbol _atom_type_oxidation_number Pr3+ 3 Ba2+ 2 W6+ 6 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Pr1 Pr3+ 4 b 0 0.25 0.625 . 0.02 0 Ba1 Ba2+ 4 b 0 0.25 0.625 . 0.98 0 W1 W6+ 4 a 0 0.25 0.125 . 1. 0 O1 O2- 16 f 0.2412(2) 0.1102(1) 0.0510(2) . 1. 0 #End of data_120313-ICSD # Attachment '- BaWO4-2012-03-11.cif' #(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved. data_120211-ICSD _database_code_depnum_ccdc_archive 'CCDC 871282' #TrackingRef '- BaWO4-2012-03-11.cif' _database_code_ICSD 120211 _audit_creation_date 2012-03-11 _chemical_name_systematic 'Barium tungstate, scheelite-type' _chemical_formula_structural 'Ba (W O4)' _chemical_formula_sum 'Ba4 W4 O16' _chemical_name_structure_type CaWO4 _exptl_crystal_density_diffrn 6.43235 _cell_measurement_pressure 1.0 loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'RSC Advances , 2012 (3,2012-)' 2012 3 20120313-1 20120313-12 RSCADV _cell_length_a 5.593(4) _cell_length_b 5.593(4) _cell_length_c 12.712(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 397.71 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+3/4, x+3/4, -z+3/4' 2 'y+1/4, -x+3/4, -z+3/4' 3 'x, y+1/2, -z' 4 '-x, -y, -z' 5 'y+1/4, -x+1/4, z+1/4' 6 '-y+3/4, x+1/4, z+1/4' 7 '-x, -y+1/2, z' 8 'x, y, z' 9 '-y+1/4, x+1/4, -z+1/4' 10 'y+3/4, -x+1/4, -z+1/4' 11 'x+1/2, y, -z+1/2' 12 '-x+1/2, -y+1/2, -z+1/2' 13 'y+3/4, -x+3/4, z+3/4' 14 '-y+1/4, x+3/4, z+3/4' 15 '-x+1/2, -y, z+1/2' 16 'x+1/2, y+1/2, z+1/2' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2 W6+ 6 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Ba1 Ba2+ 4 b 0 0.25 0.625 . 1. 0 W1 W6+ 4 a 0 0.25 0.125 . 1. 0 O1 O2- 16 f 0.1451(6) 0.0472(6) 0.0743(2) . 1. 0 #End of data_120211-ICSD #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '- BaWO4-Revised.cif' data_PR_0%_publ _database_code_depnum_ccdc_archive 'CCDC 873869' #TrackingRef '- BaWO4-Revised.cif' _pd_block_id 2012-03-25T16:33|PR_0%||Rigaku _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2012-03-25T16:33 _audit_author_name L.S.Cavalcanteetal _audit_update_record ; 2012-03-25T16:33 Initial CIF as created by GSAS2CIF ; _publ_section_title_footnote ; 'Structuralrefinement,growth process,photoluminescence' ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; Bariumtungstate ; _publ_section_comment ; ? ; _publ_section_exptl_prep ontheglasssupport _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 1 _pd_prep_pressure 100 _pd_prep_temperature 298 _pd_char_colour white _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.001 _computing_structure_refinement GSAS _refine_ls_number_parameters 26 _refine_ls_goodness_of_fit_all 2.30 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology irregular _chemical_name_systematic ; ? ; _chemical_name_common Bariumtungstate _chemical_formula_moiety 'Ba1 O4 W1' _chemical_formula_structural 'Ba (W O4)' _chemical_formula_analytical 'Ba W O4' _chemical_melting_point 1761 _chemical_compound_source Scheelite _symmetry_space_group_name_Hall '-I 4ad' _exptl_crystal_F_000 276 _exptl_crystal_density_diffrn 6.397 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _cell_measurement_temperature 298 _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 'from C:/BaWO4_Pr/Pr_0%/BaWO4_EntryWithCollCode155511.txt' _cell_length_a 5.60433(1) _cell_length_b 5.60433 _cell_length_c 12.7338(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 399.949(20) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 # 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 Ba Ba1 0.0 0.25 0.625 1.0 Uiso 0.01257 4 W W1 0.0 0.25 0.125 1.0 Uiso 0.01195 4 O O1 0.24566 0.12581 0.03991 1.0 Uiso 0.07832 16 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ba1 O4 W1' _chemical_formula_weight 385.176 _cell_formula_units_Z 4 # 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 Ba1 W1 3.96286(9) . 3_455 N Ba1 W1 3.96286(9) . 3_465 N Ba1 W1 3.96286(9) . 3_555 N Ba1 W1 3.96286(9) . 3_565 N W1 Ba1 3.96286(9) . 3_454 N W1 Ba1 3.96286(9) . 3_464 N W1 Ba1 3.96286(9) . 3_554 N W1 Ba1 3.96286(9) . 3_564 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 Ba1 Ba1 O1 129.4141(4) 2_455 . 3_555 N Ba1 Ba1 O1 102.0737(18) 2_455 . -2_555 N Ba1 Ba1 O1 87.3370(14) 2_455 . 101_455 N Ba1 Ba1 O1 37.09570(10) 2_455 . -104_445 N Ba1 Ba1 O1 87.3370(14) 2_555 . 3_555 N Ba1 Ba1 O1 37.09570(10) 2_555 . -2_555 N Ba1 Ba1 O1 129.4141(4) 2_555 . 101_455 N Ba1 Ba1 O1 102.0737(18) 2_555 . -104_445 N Ba1 Ba1 O1 37.09570(10) 4_444 . 3_555 N Ba1 Ba1 O1 129.4141(4) 4_444 . -2_555 N Ba1 Ba1 O1 102.0737(18) 4_444 . 101_455 N Ba1 Ba1 O1 87.3370(14) 4_444 . -104_445 N Ba1 Ba1 O1 102.0737(18) 4_454 . 3_555 N Ba1 Ba1 O1 87.3370(14) 4_454 . -2_555 N Ba1 Ba1 O1 37.09570(10) 4_454 . 101_455 N Ba1 Ba1 O1 129.4141(4) 4_454 . -104_445 N O1 Ba1 O1 98.8383(6) 3_555 . -2_555 N O1 Ba1 O1 133.8447(17) 3_555 . 101_455 N O1 Ba1 O1 98.8383(6) 3_555 . -104_445 N O1 Ba1 O1 98.8383(6) -2_555 . 101_455 N O1 Ba1 O1 133.8447(17) -2_555 . -104_445 N O1 Ba1 O1 98.8383(6) 101_455 . -104_445 N Ba1 O1 Ba1 103.5905(10) 2_554 . 3_554 N Ba1 O1 W1 139.1605(7) 2_554 . 1_555 N Ba1 O1 W1 115.6291(17) 3_554 . 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 298 _diffrn_source Cu _diffrn_source_target Cu _diffrn_source_type Copper _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_detector scintillation _diffrn_detector_type scintillation _pd_meas_scan_method disp _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection Jade _computing_data_reduction Jade # 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 Jade # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator Cu # 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 reflection _pd_spec_shape 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 Ba 4.0 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363 51.7460 3.02902 International_Tables_Vol_C W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412 11.1972 1.01074 International_Tables_Vol_C O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 'Cu K\a' 1 1.544300 0.500 'Cu K\a' 2 _refine_ls_R_factor_all 0.0812 _refine_ls_wR_factor_gt 0.1082 _refine_ls_R_factor_gt 0.0471 _refine_ls_R_Fsqd_factor 0.02799 _refine_ls_goodness_of_fit_ref 1.33 _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 83.9236 2: -74.0206 3: 66.3699 4: -27.3999 5: 23.1945 6: 0.250886 7: 5.99120 8: -7.70105 9: 4.12184 10: -4.96887 11: 6.14555 12: 4.44466 13: -13.0076 14: 3.65661 15: 7.88758 16: 0.509875 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.70000 0.23215 Correction is refined. ; _exptl_absorpt_correction_T_min 0.81455 _exptl_absorpt_correction_T_max 0.99181 _pd_proc_ls_profile_function ; CW Profile function number 4 with 17 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) = 0.000 #2(GV) = 88.712 #3(GW) = 7.596 #4(GP) = 0.000 #5(LX) = 20.913 #6(ptec) = -18.21 #7(trns) = 0.00 #8(shft) = -16.3558 #9(sfec) = 0.00 #10(S/L) = 0.0277 #11(H/L) = 0.0209 #12(eta) = 0.7500 #13(S400 ) = 6.1E-01 #14(S004 ) = 7.2E-02 #15(S220 ) = 6.2E-01 #16(S202 ) = 2.6E-01 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00030 _pd_proc_info_datetime 2012-03-25T16:33:01 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 110.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 10.0 _pd_proc_2theta_range_max 110.0 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 301.0 0.003322 289.85492 289.85373 318.0 0.003145 289.36362 289.36237 268.0 0.00373 288.87125 288.87015 316.0 0.003165 288.37793 288.37698 280.0 0.00357 287.88385 287.88287 292.0 0.003425 287.38873 287.38782 264.0 0.00379 286.89288 286.89188 278.0 0.00360 286.39590 286.39505 251.0 0.00398 285.89822 285.89731 289.0 0.003460 285.39948 285.39868 271.0 0.00369 284.89993 284.89920 280.0 0.00357 284.39938 284.39868 276.0 0.00362 283.89798 283.89734 286.0 0.003497 283.39572 283.39508 274.0 0.00365 282.89255 282.89188 281.0 0.00356 282.38849 282.38785 309.0 0.003236 281.88348 281.88290 285.0 0.00351 281.37762 281.37701 293.0 0.003413 280.87097 280.87039 301.0 0.003322 280.36331 280.36279 279.0 0.00358 279.85483 279.85437 278.0 0.00360 279.34543 279.34506 289.0 0.003460 278.83527 278.83487 275.0 0.00364 278.32422 278.32382 313.0 0.003195 277.81235 277.81198 293.0 0.003413 277.29962 277.29919 304.0 0.003289 276.78598 276.78564 275.0 0.00364 276.27155 276.27124 278.0 0.00360 275.75626 275.75595 318.0 0.003145 275.24023 275.23996 316.0 0.003165 274.72333 274.72314 302.0 0.003311 274.20569 274.20551 266.0 0.00376 273.68729 273.68710 247.0 0.00405 273.16800 273.16788 269.0 0.00372 272.64798 272.64783 274.0 0.00365 272.12720 272.12708 299.0 0.003344 271.60565 271.60559 275.0 0.00364 271.08344 271.08337 286.0 0.003497 270.56042 270.56036 297.0 0.003367 270.03671 270.03668 233.0 0.00429 269.51227 269.51221 257.0 0.00389 268.98712 268.98706 269.0 0.00372 268.46127 268.46121 294.0 0.003401 267.93472 267.93466 237.0 0.00422 267.40750 267.40753 268.0 0.00373 266.87967 266.87967 246.0 0.00407 266.35114 266.35120 220.0 0.00455 265.82199 265.82199 280.0 0.00357 265.29221 265.29227 266.0 0.00376 264.76184 264.76187 298.0 0.003356 264.23083 264.23083 245.0 0.00408 263.69925 263.69931 286.0 0.003497 263.16708 263.16711 237.0 0.00422 262.63428 262.78024 271.0 0.00369 262.10110 262.24792 271.0 0.00369 261.56726 261.78757 281.0 0.00356 261.03287 261.25464 256.0 0.00391 260.49805 260.72119 261.0 0.00383 259.96268 260.18735 278.0 0.00360 259.42679 259.65289 288.0 0.003472 258.89053 259.11807 254.0 0.00394 258.35376 258.58276 230.0 0.00435 257.81653 258.04706 253.0 0.00395 257.27890 257.51086 259.0 0.00386 256.74075 256.97427 278.0 0.00360 256.20230 256.43735 252.0 0.00397 255.66347 255.90010 284.0 0.00352 255.12424 255.36246 231.0 0.00433 254.58466 254.82442 240.0 0.00417 254.04469 254.28606 260.0 0.00385 253.50439 253.74742 259.0 0.00386 252.96390 253.20845 254.0 0.00394 252.42299 252.66931 243.0 0.00412 251.88179 252.12973 266.0 0.00376 251.34038 251.58995 245.0 0.00408 250.79869 251.04997 277.0 0.00361 250.25668 250.50974 235.0 0.00426 249.71460 249.96936 241.0 0.00415 249.17223 249.42874 239.0 0.00418 248.62965 248.88794 257.0 0.00389 248.08693 248.34702 237.0 0.00422 247.54410 247.80592 252.0 0.00397 247.00105 247.26468 230.0 0.00435 246.45787 246.72337 223.0 0.00448 245.91458 246.18198 264.0 0.00379 245.37123 245.64049 247.0 0.00405 244.82773 245.09891 246.0 0.00407 244.28423 244.55730 244.0 0.00410 243.74063 244.01570 289.0 0.003460 243.19704 243.47403 256.0 0.00391 242.65340 242.93240 243.0 0.00412 242.10982 242.39076 242.0 0.00413 241.56622 241.84917 264.0 0.00379 241.02263 241.30765 247.0 0.00405 240.47906 240.76616 230.0 0.00435 239.93562 240.22479 225.0 0.00444 239.39226 239.68350 223.0 0.00448 238.84895 239.14235 224.0 0.00446 238.30577 238.60135 223.0 0.00448 237.76274 238.06049 246.0 0.00407 237.21982 237.51978 221.0 0.00452 236.67705 236.97923 218.0 0.00459 236.13449 236.43895 243.0 0.00412 235.59212 235.89888 220.0 0.00455 235.04994 235.35907 216.0 0.00463 234.50806 234.81940 211.0 0.00474 233.96640 234.28011 215.0 0.00465 233.42493 233.74101 236.0 0.00424 232.88377 233.20233 218.0 0.00459 232.34294 232.66391 229.0 0.00437 231.80241 232.12587 203.0 0.00493 231.26218 231.58810 225.0 0.00444 230.72229 231.05078 226.0 0.00442 230.18279 230.51385 232.0 0.00431 229.64366 229.97728 238.0 0.00420 229.10490 229.44115 232.0 0.00431 228.56657 228.90546 231.0 0.00433 228.02864 228.37018 212.0 0.00472 227.49115 227.83546 224.0 0.00446 226.95416 227.30118 222.0 0.00450 226.41762 226.76741 225.0 0.00444 225.88152 226.23415 196.0 0.00510 225.34595 225.70146 188.0 0.00532 224.81094 225.16930 216.0 0.00463 224.27646 224.63774 203.0 0.00493 223.74251 224.10670 205.0 0.00488 223.20912 223.57632 222.0 0.00450 222.67638 223.04659 217.0 0.00461 222.14415 222.51746 250.0 0.00400 221.61263 221.98897 212.0 0.00472 221.08167 221.46118 230.0 0.00435 220.55133 220.93407 231.0 0.00433 220.02173 220.40770 215.0 0.00465 219.49280 219.88200 223.0 0.00448 218.96455 219.35707 233.0 0.00429 218.43703 218.83286 230.0 0.00435 217.91019 218.30943 215.0 0.00465 217.38412 217.78682 194.0 0.00515 216.85876 217.26494 198.0 0.00505 216.33429 216.74394 227.0 0.00441 215.81053 216.22380 207.0 0.00483 215.28761 215.70441 221.0 0.00452 214.76541 215.18594 210.0 0.00476 214.24414 214.66838 187.0 0.00535 213.72368 214.15169 217.0 0.00461 213.20412 213.63589 215.0 0.00465 212.68541 213.12108 240.0 0.00417 212.16760 212.60716 226.0 0.00442 211.65068 212.09425 225.0 0.00444 211.13470 211.58228 200.0 0.00500 210.61964 211.07130 235.0 0.00426 210.10553 210.56133 212.0 0.00472 209.59242 210.05240 187.0 0.00535 209.08026 209.54445 186.0 0.00538 208.56914 209.03767 201.0 0.00498 208.05894 208.53188 200.0 0.00500 207.54982 208.02718 205.0 0.00488 207.04173 207.52353 190.0 0.00526 206.53470 207.02109 205.0 0.00488 206.02875 206.51976 200.0 0.00500 205.52383 206.01953 222.0 0.00450 205.02002 205.52048 224.0 0.00446 204.51732 205.02263 215.0 0.00465 204.01576 204.52594 218.0 0.00459 203.51530 204.03047 213.0 0.00469 203.01599 203.53622 190.0 0.00526 202.51784 203.04317 207.0 0.00483 202.02090 202.55142 221.0 0.00452 201.52513 202.06091 232.0 0.00431 201.03052 201.57164 218.0 0.00459 200.53717 201.08371 205.0 0.00488 200.04501 200.59705 201.0 0.00498 199.55412 200.11177 184.0 0.00543 199.06441 199.62775 181.0 0.00552 198.57602 199.14513 225.0 0.00444 198.08887 198.66380 192.0 0.00521 197.60304 198.18391 207.0 0.00483 197.11852 197.70544 212.0 0.00472 196.63525 197.22832 215.0 0.00465 196.15334 196.75266 181.0 0.00552 195.67274 196.27840 198.0 0.00505 195.19351 195.80566 188.0 0.00532 194.71564 195.33426 189.0 0.00529 194.23915 194.86440 215.0 0.00465 193.76401 194.39601 214.0 0.00467 193.29033 193.92915 194.0 0.00515 192.81796 193.46378 213.0 0.00469 192.34711 192.99992 184.0 0.00543 191.87758 192.53769 205.0 0.00488 191.40955 192.07693 212.0 0.00472 190.94290 191.61777 186.0 0.00538 190.47777 191.16020 200.0 0.00500 190.01410 190.70424 210.0 0.00476 189.55194 190.24992 216.0 0.00463 189.09123 189.79715 206.0 0.00485 188.63202 189.34604 182.0 0.00549 188.17432 188.89653 172.0 0.00581 187.71812 188.44882 202.0 0.00495 187.26350 188.00269 195.0 0.00513 186.81042 187.55829 175.0 0.00571 186.35880 187.11551 229.0 0.00437 185.90883 186.67451 201.0 0.00498 185.46045 186.23526 166.0 0.00602 185.01357 185.79770 174.0 0.00575 184.56831 185.36195 174.0 0.00575 184.12463 184.92798 179.0 0.00559 183.68262 184.49576 141.0 0.00709 183.24217 184.06534 177.0 0.00565 182.80339 183.63673 181.0 0.00552 182.36613 183.20996 196.0 0.00510 181.93059 182.78499 153.0 0.00654 181.49675 182.36189 172.0 0.00581 181.06450 181.94067 195.0 0.00513 180.63396 181.52133 175.0 0.00571 180.20505 181.10387 174.0 0.00575 179.77782 180.68831 183.0 0.00546 179.35234 180.27469 186.0 0.00538 178.92851 179.86296 181.0 0.00552 178.50638 179.45322 158.0 0.00633 178.08600 179.04543 178.0 0.00562 177.66734 178.63962 205.0 0.00488 177.25034 178.23578 175.0 0.00571 176.83519 177.83395 169.0 0.00592 176.42171 177.43410 188.0 0.00532 176.01001 177.03638 171.0 0.00585 175.60007 176.64061 165.0 0.00606 175.19183 176.24693 221.0 0.00452 174.78542 175.85536 197.0 0.00508 174.38077 175.46584 185.0 0.00541 173.97792 175.07845 182.0 0.00549 173.57680 174.69319 190.0 0.00526 173.17755 174.31007 164.0 0.00610 172.78009 173.92909 153.0 0.00654 172.38440 173.55029 188.0 0.00532 171.99055 173.17368 182.0 0.00549 171.59854 172.79926 169.0 0.00592 171.20833 172.42705 171.0 0.00585 170.81998 172.05711 161.0 0.00621 170.43344 171.68947 173.0 0.00578 170.04871 171.32399 186.0 0.00538 169.66589 170.96089 172.0 0.00581 169.28488 170.60004 186.0 0.00538 168.90576 170.24158 170.0 0.00588 168.52849 169.88551 158.0 0.00633 168.15303 169.53172 183.0 0.00546 167.77953 169.18034 186.0 0.00538 167.40785 168.83142 179.0 0.00559 167.03809 168.48489 199.0 0.00503 166.67015 168.14085 174.0 0.00575 166.30415 167.79927 182.0 0.00549 165.94005 167.46021 168.0 0.00595 165.57780 167.12367 160.0 0.00625 165.21748 166.78975 160.0 0.00625 164.85907 166.45830 152.0 0.00658 164.50255 166.12953 127.0 0.00787 164.14796 165.80341 174.0 0.00575 163.79529 165.47995 180.0 0.00556 163.44447 165.15916 135.0 0.00741 163.09566 164.84114 173.0 0.00578 162.74872 164.52582 163.0 0.00613 162.40376 164.21336 186.0 0.00538 162.06064 163.90370 120.0 0.00833 161.71953 163.59689 112.0 0.00893 161.38033 163.29298 175.0 0.00571 161.04306 162.99205 188.0 0.00532 160.70775 162.69406 152.0 0.00658 160.37433 162.39914 163.0 0.00613 160.04291 162.10725 163.0 0.00613 159.71338 161.81850 173.0 0.00578 159.38583 161.53291 163.0 0.00613 159.06027 161.25052 176.0 0.00568 158.73657 160.97139 176.0 0.00568 158.41489 160.69557 142.0 0.00704 158.09517 160.42322 152.0 0.00658 157.77736 160.15425 159.0 0.00629 157.46150 159.88879 151.0 0.00662 157.14764 159.62692 175.0 0.00571 156.83572 159.36870 175.0 0.00571 156.52577 159.11415 170.0 0.00588 156.21777 158.86342 172.0 0.00581 155.91174 158.61659 152.0 0.00658 155.60770 158.37376 140.0 0.00714 155.30557 158.13498 167.0 0.00599 155.00543 157.90031 157.0 0.00637 154.70723 157.66992 167.0 0.00599 154.41103 157.44394 177.0 0.00565 154.11679 157.22246 159.0 0.00629 153.82446 157.00554 160.0 0.00625 153.53413 156.79338 149.0 0.00671 153.24579 156.58607 175.0 0.00571 152.95934 156.38380 152.0 0.00658 152.67490 156.18677 160.0 0.00625 152.39244 155.99498 192.0 0.00521 152.11191 155.80878 181.0 0.00552 151.83336 155.62825 176.0 0.00568 151.55678 155.45364 156.0 0.00641 151.28209 155.28516 148.0 0.00676 151.00940 155.12309 152.0 0.00658 150.73866 154.96756 159.0 0.00629 150.46992 154.81886 141.0 0.00709 150.20308 154.67732 163.0 0.00613 149.93822 154.54320 145.0 0.00690 149.67529 154.41690 141.0 0.00709 149.41438 154.29872 137.0 0.00730 149.15533 154.18898 141.0 0.00709 148.89821 154.08815 184.0 0.00543 148.64308 153.99664 157.0 0.00637 148.38992 153.91495 181.0 0.00552 148.13864 153.84349 147.0 0.00680 147.88930 153.78293 148.0 0.00676 147.64195 153.73381 129.0 0.00775 147.39653 153.69682 129.0 0.00775 147.15302 153.67261 159.0 0.00629 146.91141 153.66194 155.0 0.00645 146.67172 153.66568 186.0 0.00538 146.43402 153.68474 180.0 0.00556 146.19817 153.72008 148.0 0.00676 145.96431 153.77287 182.0 0.00549 145.73232 153.84415 115.0 0.00870 145.50220 153.93544 143.0 0.00699 145.27406 154.04807 132.0 0.00758 145.04778 154.18362 156.0 0.00641 144.82341 154.34386 181.0 0.00552 144.60095 154.53075 161.0 0.00621 144.38036 154.74651 163.0 0.00613 144.16165 154.99350 169.0 0.00592 143.94485 155.27435 170.0 0.00588 143.72993 155.59221 166.0 0.00602 143.51694 155.95024 165.0 0.00606 143.30576 156.35236 151.0 0.00662 143.09647 156.80270 172.0 0.00581 142.88904 157.30612 155.0 0.00645 142.68350 157.86800 191.0 0.00524 142.47980 158.49443 157.0 0.00637 142.27794 159.19247 158.0 0.00633 142.07793 159.97015 168.0 0.00595 141.87978 160.83662 150.0 0.00667 141.68349 161.80247 210.0 0.00476 141.48900 162.87984 191.0 0.00524 141.29633 164.08296 182.0 0.00549 141.10553 165.42850 171.0 0.00585 140.91653 166.93575 184.0 0.00543 140.72939 168.62776 173.0 0.00578 140.54399 170.53192 170.0 0.00588 140.36041 172.68138 202.0 0.00495 140.17867 175.11653 217.0 0.00461 139.99870 177.88802 229.0 0.00437 139.82047 181.05991 244.0 0.00410 139.64413 184.71571 242.0 0.00413 139.46951 188.96547 221.0 0.00452 139.29668 193.95627 261.0 0.00383 139.12561 199.88538 276.0 0.00362 138.95625 207.01598 275.0 0.00364 138.78873 215.69530 311.0 0.003215 138.62294 226.37285 290.0 0.003448 138.45889 239.61707 356.0 0.002809 138.29655 256.12692 349.0 0.002865 138.13605 276.73315 343.0 0.002915 137.97714 302.37912 425.0 0.002353 137.81996 334.06277 444.0 0.002252 137.66455 372.70724 499.0 0.002004 137.51089 418.92136 563.0 0.001776 137.35889 472.64850 583.0 0.001715 137.20859 532.84637 648.0 0.001543 137.05995 597.53442 791.0 0.001264 136.91301 664.40155 856.0 0.001168 136.76775 731.39514 963.0 0.001038 136.62416 796.26611 1057.0 0.000946 136.48225 855.01007 1086.0 0.000921 136.34200 900.58649 1103.0 0.000907 136.20334 923.91571 1053.0 0.000950 136.06631 917.78101 1001.0 0.000999 135.93100 880.88495 945.0 0.001058 135.79729 818.59143 820.0 0.001220 135.66518 740.43738 608.0 0.001645 135.53470 656.63715 495.0 0.002020 135.40579 575.35101 424.0 0.002358 135.27855 501.63043 364.0 0.002747 135.15286 437.78644 321.0 0.003115 135.02873 384.27811 289.0 0.003460 134.90625 340.49881 255.0 0.00392 134.78529 305.30743 247.0 0.00405 134.66588 277.35568 228.0 0.00439 134.54803 255.29019 218.0 0.00459 134.43179 237.87253 178.0 0.00562 134.31699 224.04265 183.0 0.00546 134.20380 212.94048 193.0 0.00518 134.09209 203.89775 178.0 0.00562 133.98190 196.41260 184.0 0.00543 133.87323 190.11729 147.0 0.00680 133.76613 184.74570 175.0 0.00571 133.66042 180.10555 167.0 0.00599 133.55623 176.05641 164.0 0.00610 133.45348 172.49379 141.0 0.00709 133.35223 169.33789 162.0 0.00617 133.25249 166.52640 135.0 0.00741 133.15414 164.00928 144.0 0.00694 133.05725 161.74579 187.0 0.00535 132.96181 159.70213 131.0 0.00763 132.86775 157.85020 139.0 0.00719 132.77518 156.16614 156.0 0.00641 132.68396 154.62973 140.0 0.00714 132.59418 153.22369 133.0 0.00752 132.50578 151.93329 138.0 0.00725 132.41878 150.74567 132.0 0.00758 132.33315 149.64987 156.0 0.00641 132.24884 148.63625 136.0 0.00735 132.16594 147.69653 144.0 0.00694 132.08437 146.82326 136.0 0.00735 132.00417 146.01019 119.0 0.00840 131.92528 145.25145 152.0 0.00658 131.84773 144.54225 147.0 0.00680 131.77148 143.87807 139.0 0.00719 131.69655 143.25493 152.0 0.00658 131.62289 142.66943 108.0 0.00926 131.55058 142.11833 159.0 0.00629 131.47949 141.59889 149.0 0.00671 131.40970 141.10860 134.0 0.00746 131.34117 140.64517 127.0 0.00787 131.27385 140.20656 162.0 0.00617 131.20784 139.79091 141.0 0.00709 131.14305 139.39662 129.0 0.00775 131.07948 139.02214 151.0 0.00662 131.01709 138.66605 147.0 0.00680 130.95593 138.32715 127.0 0.00787 130.89601 138.00429 140.0 0.00714 130.83727 137.69633 133.0 0.00752 130.77966 137.40248 138.0 0.00725 130.72324 137.12175 127.0 0.00787 130.66801 136.85336 124.0 0.00806 130.61391 136.59660 137.0 0.00730 130.56093 136.35081 142.0 0.00704 130.50912 136.11525 136.0 0.00735 130.45842 135.88942 149.0 0.00671 130.40887 135.67281 131.0 0.00763 130.36038 135.46487 117.0 0.00855 130.31299 135.26518 124.0 0.00806 130.26672 135.07321 165.0 0.00606 130.22147 134.88870 131.0 0.00763 130.17731 134.71117 139.0 0.00719 130.13423 134.54037 126.0 0.00794 130.09219 134.37595 140.0 0.00714 130.05122 134.21754 125.0 0.00800 130.01125 134.06497 137.0 0.00730 129.97229 133.91792 147.0 0.00680 129.93433 133.77609 160.0 0.00625 129.89742 133.63936 128.0 0.00781 129.86148 133.50742 155.0 0.00645 129.82651 133.38011 131.0 0.00763 129.79251 133.25723 140.0 0.00714 129.75948 133.13861 120.0 0.00833 129.72736 133.02408 122.0 0.00820 129.69623 132.91347 141.0 0.00709 129.66602 132.80664 140.0 0.00714 129.63675 132.70340 109.0 0.00917 129.60837 132.60370 127.0 0.00787 129.58089 132.50729 128.0 0.00781 129.55431 132.41422 127.0 0.00787 129.52859 132.32419 129.0 0.00775 129.50378 132.23723 139.0 0.00719 129.47987 132.15318 135.0 0.00741 129.45676 132.07191 118.0 0.00847 129.43451 131.99341 135.0 0.00741 129.41307 131.91748 130.0 0.00769 129.39253 131.84416 145.0 0.00690 129.37271 131.77328 119.0 0.00840 129.35376 131.70476 146.0 0.00685 129.33560 131.63861 129.0 0.00775 129.31821 131.57463 142.0 0.00704 129.30159 131.51286 149.0 0.00671 129.28577 131.45322 116.0 0.00862 129.27065 131.39557 145.0 0.00690 129.25632 131.33998 132.0 0.00758 129.24271 131.28622 170.0 0.00588 129.22984 131.23439 139.0 0.00719 129.21768 131.18439 117.0 0.00855 129.20624 131.13617 126.0 0.00794 129.19548 131.08965 127.0 0.00787 129.18541 131.04478 130.0 0.00769 129.17607 131.00160 151.0 0.00662 129.16728 130.95995 157.0 0.00637 129.15924 130.91988 121.0 0.00826 129.15184 130.88123 118.0 0.00847 129.14507 130.84413 146.0 0.00685 129.13893 130.80841 137.0 0.00730 129.13341 130.77408 137.0 0.00730 129.12845 130.74112 125.0 0.00800 129.12416 130.70944 123.0 0.00813 129.12045 130.67903 122.0 0.00820 129.11728 130.64987 137.0 0.00730 129.11473 130.62196 151.0 0.00662 129.11267 130.59523 149.0 0.00671 129.11122 130.56961 144.0 0.00694 129.11031 130.54512 111.0 0.00901 129.10992 130.52174 109.0 0.00917 129.11005 130.49947 116.0 0.00862 129.11069 130.47824 132.0 0.00758 129.11182 130.45798 142.0 0.00704 129.11346 130.43872 135.0 0.00741 129.11555 130.42043 139.0 0.00719 129.11816 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46.69534 972.46326 1121.0 0.000892 46.81553 1022.55829 1219.0 0.000820 46.93555 1066.02271 1276.0 0.000784 47.05529 1100.97473 1299.0 0.000770 47.17487 1126.07458 1349.0 0.000741 47.29416 1140.73462 1316.0 0.000760 47.41328 1145.15991 1316.0 0.000760 47.53211 1140.19531 1323.0 0.000756 47.65071 1127.03796 1250.0 0.000800 47.76912 1106.92358 1191.0 0.000840 47.88725 1080.89453 1190.0 0.000840 48.00517 1049.70691 1107.0 0.000903 48.12280 1013.87805 1158.0 0.000864 48.24023 973.83246 1048.0 0.000954 48.35736 930.07129 1008.0 0.000992 48.47427 883.29120 946.0 0.001057 48.59090 834.41254 883.0 0.001133 48.70725 784.51385 793.0 0.001261 48.82338 734.71588 776.0 0.001289 48.93921 686.06342 639.0 0.001565 49.05482 639.43787 581.0 0.001721 49.17010 595.51709 606.0 0.001650 49.28515 554.77319 585.0 0.001709 49.39988 517.49390 498.0 0.002008 49.51437 483.81531 422.0 0.002370 49.62853 453.75583 458.0 0.002183 49.74242 427.24707 430.0 0.002326 49.85605 404.15881 426.0 0.002347 49.96936 384.31854 400.0 0.002500 50.08240 367.52921 369.0 0.002710 50.19512 353.57318 395.0 0.002532 50.30756 342.23203 340.0 0.002941 50.41967 333.28659 378.0 0.002646 50.53146 326.52441 327.0 0.003058 50.64300 321.74548 363.0 0.002755 50.75418 318.76678 347.0 0.002882 50.86509 317.42950 369.0 0.002710 50.97564 317.60574 372.0 0.002688 51.08591 319.20648 338.0 0.002959 51.19583 322.18719 381.0 0.002625 51.30546 326.55127 342.0 0.002924 51.41471 332.35062 375.0 0.002667 51.52364 339.67966 371.0 0.002695 51.63228 348.67633 421.0 0.002375 51.74054 359.51709 402.0 0.002488 51.84851 372.41650 437.0 0.002288 51.95609 387.62961 441.0 0.002268 52.06338 405.45517 425.0 0.002353 52.17028 426.23825 531.0 0.001883 52.27686 450.37045 463.0 0.002160 52.38306 478.28644 503.0 0.001988 52.48891 510.45526 531.0 0.001883 52.59444 547.36816 530.0 0.001887 52.69957 589.52307 620.0 0.001613 52.80438 637.59521 653.0 0.001531 52.90880 691.66840 638.0 0.001567 53.01287 752.33765 719.0 0.001391 53.11655 819.93683 769.0 0.001300 53.21986 894.69727 872.0 0.001147 53.32282 976.71039 919.0 0.001088 53.42538 1065.88208 1050.0 0.000952 53.52759 1161.87048 1106.0 0.000904 53.62938 1264.01440 1276.0 0.000784 53.73084 1371.23889 1397.0 0.000716 53.83186 1481.96228 1569.0 0.000637 53.93254 1594.01099 1605.0 0.000623 54.03278 1704.57422 1827.0 0.000547 54.13263 1810.35046 1915.0 0.000522 54.23214 1907.35718 1986.0 0.000504 54.33119 1991.83643 2193.0 0.000456 54.42989 2060.36206 2255.0 0.000443 54.52816 2110.43457 2236.0 0.000447 54.62605 2140.85547 2077.0 0.000481 54.72348 2151.82642 2108.0 0.000474 54.82056 2144.73462 2112.0 0.000473 54.91719 2121.67944 2032.0 0.000492 55.01339 2084.93652 1975.0 0.000506 55.10923 2036.52014 1975.0 0.000506 55.20461 1977.95056 1870.0 0.000535 55.29958 1910.27820 1804.0 0.000554 55.39412 1834.29053 1750.0 0.000571 55.48826 1750.80554 1606.0 0.000623 55.58193 1660.91235 1456.0 0.000687 55.67517 1566.09009 1374.0 0.000728 55.76803 1468.15649 1318.0 0.000759 55.86040 1369.10095 1239.0 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0.002874 32.50537 334.65970 369.0 0.002710 32.61281 341.09491 394.0 0.002538 32.72092 346.83997 386.0 0.002591 32.82962 351.89639 369.0 0.002710 32.93895 356.27869 351.0 0.002849 33.04894 360.00882 376.0 0.002660 33.15950 363.11151 366.0 0.002732 33.27071 365.61115 343.0 0.002915 33.38249 367.52817 375.0 0.002667 33.49491 368.87973 343.0 0.002915 33.60788 369.67984 348.0 0.002874 33.72149 369.94144 364.0 0.002747 33.83562 369.67874 335.0 0.002985 33.95035 368.91214 354.0 0.002825 34.06567 367.66800 352.0 0.002841 34.18153 365.98264 379.0 0.002639 34.29800 363.90384 349.0 0.002865 34.41496 361.48956 345.0 0.002899 34.53252 358.80811 352.0 0.002841 34.65059 355.93607 325.0 0.003077 34.76917 352.95529 329.0 0.003040 34.88834 349.95074 328.0 0.003049 35.00798 347.00659 317.0 0.003155 35.12819 344.20508 329.0 0.003040 35.24886 341.62238 296.0 0.003378 35.37007 339.32925 299.0 0.003344 35.49174 337.38980 331.0 0.003021 35.61395 335.86215 319.0 0.003135 35.73658 334.79919 313.0 0.003195 35.85970 334.25034 353.0 0.002833 35.98333 334.26199 291.0 0.003436 36.10737 334.87766 320.0 0.003125 36.23191 336.13907 284.0 0.00352 36.35685 338.08575 331.0 0.003021 36.48230 340.75287 298.0 0.003356 36.60810 344.17114 350.0 0.002857 36.73439 348.36459 357.0 0.002801 36.86105 353.34894 372.0 0.002688 36.98811 359.13031 382.0 0.002618 37.11562 365.70239 347.0 0.002882 37.24349 373.04587 352.0 0.002841 37.37178 381.12567 354.0 0.002825 37.50040 389.88983 428.0 0.002336 37.62944 399.26773 370.0 0.002703 37.75879 409.16818 354.0 0.002825 37.88850 419.47885 437.0 0.002288 38.01860 430.06500 475.0 0.002105 38.14900 440.77078 419.0 0.002387 38.27977 451.42023 474.0 0.002110 38.41081 461.82138 526.0 0.001901 38.54221 471.77246 470.0 0.002128 38.67387 481.06842 474.0 0.002110 38.80586 489.51251 509.0 0.001965 38.93810 496.92523 534.0 0.001873 39.07061 503.15674 573.0 0.001745 39.20345 508.09537 485.0 0.002062 39.33648 511.67551 475.0 0.002105 39.46982 513.87939 539.0 0.001855 39.60335 514.73840 492.0 0.002033 39.73717 514.32196 479.0 0.002088 39.87115 512.73840 491.0 0.002037 40.00540 510.11249 502.0 0.001992 40.13980 506.57925 492.0 0.002033 40.27441 502.27277 519.0 0.001927 40.40924 497.31497 479.0 0.002088 40.54420 491.80896 538.0 0.001859 40.67939 485.83484 472.0 0.002119 40.81466 479.44955 453.0 0.002208 40.95015 472.68716 493.0 0.002028 41.08572 465.56451 453.0 0.002208 41.22142 458.08627 489.0 0.002045 41.35728 450.25220 413.0 0.002421 41.49321 441.96808 422.0 0.002370 41.62927 433.43771 431.0 0.002320 41.76538 424.58936 475.0 0.002105 41.90162 415.46481 416.0 0.002404 42.03788 406.12335 405.0 0.002469 42.17424 396.64044 401.0 0.002494 42.31060 387.10461 408.0 0.002451 42.44701 377.61340 363.0 0.002755 42.58348 368.26852 363.0 0.002755 42.71993 359.17148 368.0 0.002717 42.85643 350.41962 391.0 0.002558 42.99286 342.10342 347.0 0.002882 43.12935 334.30560 322.0 0.003106 43.26575 327.09824 297.0 0.003367 43.40218 320.54535 362.0 0.002762 43.53849 314.70038 354.0 0.002825 43.67476 309.60992 311.0 0.003215 43.81101 305.31238 329.0 0.003040 43.94712 301.84003 269.0 0.00372 44.08320 299.21979 302.0 0.003311 44.21913 297.47333 301.0 0.003322 44.35500 296.61865 321.0 0.003115 44.49069 296.66913 341.0 0.002933 44.62626 297.63464 354.0 0.002825 44.76173 299.52136 319.0 0.003135 44.89699 302.33084 362.0 0.002762 45.03214 306.06128 280.0 0.00357 45.16706 310.70547 310.0 0.003226 45.30185 316.25162 319.0 0.003135 45.43637 322.68112 313.0 0.003195 45.57075 329.96860 345.0 0.002899 45.70485 338.08087 329.0 0.003040 45.83873 346.97409 377.0 0.002653 45.97240 356.59384 358.0 0.002793 46.10577 366.87143 375.0 0.002667 46.23893 377.72305 372.0 0.002688 46.37175 389.04688 383.0 0.002611 46.50434 400.72195 428.0 0.002336 46.63658 412.60593 423.0 0.002364 46.76856 424.53525 403.0 0.002481 46.90017 436.32669 469.0 0.002132 47.03144 447.77991 439.0 0.002278 47.16242 458.68320 456.0 0.002193 47.29299 468.82095 451.0 0.002217 47.42324 477.98465 450.0 0.002222 47.55307 485.98328 452.0 0.002212 47.68255 492.65665 434.0 0.002304 47.81158 497.88489 472.0 0.002119 47.94021 501.59827 434.0 0.002304 48.06846 503.77927 426.0 0.002347 48.19622 504.46252 424.0 0.002358 48.32358 503.72998 438.0 0.002283 48.45045 501.70010 452.0 0.002212 48.57687 498.51550 489.0 0.002045 48.70279 494.32999 485.0 0.002062 48.82825 489.29575 468.0 0.002137 48.95316 483.55075 433.0 0.002309 49.07757 477.21240 419.0 0.002387 49.20150 470.37112 434.0 0.002304 49.32484 463.08850 426.0 0.002347 49.44769 455.39902 441.0 0.002268 49.56992 447.31360 419.0 0.002387 49.69163 438.82562 368.0 0.002717 49.81272 429.91888 400.0 0.002500 49.93325 420.57574 372.0 0.002688 50.05315 410.78406 370.0 0.002703 50.17244 400.54456 367.0 0.002725 50.29113 389.87549 418.0 0.002392 50.40915 378.81454 364.0 0.002747 50.52659 367.41739 366.0 0.002732 50.64331 355.75647 349.0 0.002865 50.75941 343.91574 316.0 0.003165 50.87479 331.98596 323.0 0.003096 50.98949 320.05954 313.0 0.003195 51.10352 308.22525 301.0 0.003322 51.21681 296.56573 247.0 0.00405 51.32942 285.15308 266.0 0.00376 51.44126 274.04965 260.0 0.00385 51.55240 263.30536 295.0 0.003390 51.66276 252.95982 279.0 0.00358 51.77238 243.04161 244.0 0.00410 51.88121 233.57030 245.0 0.00408 51.98925 224.55710 228.0 0.00439 52.09654 216.00668 218.0 0.00459 52.20301 207.91782 231.0 0.00433 52.30869 200.28476 234.0 0.00427 52.41352 193.09811 175.0 0.00571 52.51757 186.34561 206.0 0.00485 52.62073 180.01286 210.0 0.00476 52.72309 174.08383 196.0 0.00510 52.82455 168.54144 168.0 0.00595 52.92516 163.36772 214.0 0.00467 53.02493 158.54460 170.0 0.00588 53.12378 154.05334 164.0 0.00610 53.22178 149.87561 158.0 0.00633 53.31884 145.99326 152.0 0.00658 53.41502 142.38823 164.0 0.00610 53.51026 139.04309 140.0 0.00714 53.60457 135.94107 141.0 0.00709 53.69799 133.06602 158.0 0.00633 53.79044 130.40216 143.0 0.00699 53.88196 127.93481 157.0 0.00637 53.97250 125.64989 139.0 0.00719 54.06212 123.53416 142.0 0.00704 54.15072 121.57521 127.0 0.00787 54.23839 119.76134 114.0 0.00877 54.32504 118.08178 155.0 0.00645 54.41069 116.52648 136.0 0.00735 54.49537 115.08608 135.0 0.00741 54.57904 113.75208 119.0 0.00840 54.66172 112.51664 97.0 0.01031 54.74334 111.37247 111.0 0.00901 54.82398 110.31310 105.0 0.00952 54.90355 109.33247 98.0 0.01020 54.98213 108.42510 97.0 0.01031 55.05963 107.58604 123.0 0.00813 55.13609 106.81071 108.0 0.00926 55.21153 106.09500 105.0 0.00952 55.28588 105.43502 123.0 0.00813 55.35920 104.82744 105.0 0.00952 55.43144 104.26879 86.0 0.01163 55.50264 103.75618 102.0 0.00980 55.57272 103.28671 128.0 0.00781 55.64174 102.85762 94.0 0.01064 55.70972 102.46630 96.0 0.01042 55.77657 102.11015 84.0 0.01190 55.84237 101.78673 115.0 0.00870 55.90705 101.49355 118.0 0.00847 55.97066 101.22825 88.0 0.01136 56.03317 100.98851 99.0 0.01010 56.09460 100.77216 103.0 0.00971 56.15490 100.57695 97.0 0.01031 56.21412 100.40094 104.0 0.00962 56.27225 100.24223 84.0 0.01190 56.32926 100.09898 102.0 0.00980 56.38519 99.96970 92.0 0.01087 56.43999 99.85265 103.0 0.00971 56.49372 99.74641 97.0 0.01031 56.54633 99.64945 74.0 0.01351 56.59785 99.56044 66.0 0.01515 56.64826 99.47781 82.0 0.01220 56.69756 99.40015 108.0 0.00926 56.74578 99.32627 104.0 0.00962 56.79289 99.25488 93.0 0.01075 56.83892 99.18511 108.0 0.00926 56.88385 99.11622 79.0 0.01266 56.92770 99.04799 96.0 0.01042 56.97045 98.98035 124.0 0.00806 57.01212 98.91370 92.0 0.01087 57.05273 98.84873 77.0 0.01299 57.09224 98.78641 74.0 0.01351 57.13070 98.72800 81.0 0.01235 57.16808 98.67449 109.0 0.00917 57.20440 98.62749 92.0 0.01087 57.23967 98.58689 81.0 0.01235 57.27390 98.55643 97.0 0.01031 57.30708 98.53592 98.0 0.01020 57.33921 98.52625 80.0 0.01250 57.37033 98.52818 87.0 0.01149 57.40042 98.54240 91.0 0.01099 57.42950 98.56937 117.0 0.00855 57.45758 98.60947 76.0 0.01316 57.48465 98.66321 99.0 0.01010 57.51075 98.73100 84.0 0.01190 57.53587 98.81346 80.0 0.01250 57.56002 98.91117 111.0 0.00901 57.58321 99.02501 87.0 0.01149 57.60547 99.15600 106.0 0.00943 57.62678 99.30521 105.0 0.00952 57.64718 99.47235 100.0 0.01000 57.66667 99.66177 83.0 0.01205 57.68526 99.87341 93.0 0.01075 57.70297 99.90395 89.0 0.01124 57.71981 100.16450 92.0 0.01087 57.73580 100.45142 106.0 0.00943 57.75097 100.76585 85.0 0.01176 57.76528 101.10932 72.0 0.01389 57.77880 101.48302 100.0 0.01000 57.79155 101.88830 90.0 0.01111 57.80350 102.32642 101.0 0.00990 57.81471 102.79870 102.0 0.00980 57.82516 103.30653 86.0 0.01163 57.83492 103.85132 123.0 0.00813 57.84397 104.43451 108.0 0.00926 57.85235 105.05775 116.0 0.00862 57.86005 105.72267 87.0 0.01149 57.86713 106.43104 99.0 0.01010 57.87360 107.18487 87.0 0.01149 57.87946 107.98621 135.0 0.00741 57.88476 108.83728 110.0 0.00909 57.88952 109.74071 130.0 0.00769 57.89374 110.69893 126.0 0.00794 57.89747 111.71503 122.0 0.00820 57.90074 112.79215 141.0 0.00709 57.90355 113.93372 107.0 0.00935 57.90595 115.14344 156.0 0.00641 57.90796 116.42549 137.0 0.00730 57.90960 117.78424 111.0 0.00901 57.91090 119.22455 141.0 0.00709 57.91192 120.75168 110.0 0.00909 57.91264 122.37126 137.0 0.00730 57.91315 124.08942 124.0 0.00806 57.91342 125.91270 156.0 0.00641 57.91354 127.84827 158.0 0.00633 57.91350 129.90352 135.0 0.00741 57.91334 132.08676 156.0 0.00641 57.91311 134.40637 164.0 0.00610 57.91285 136.87169 184.0 0.00543 57.91257 139.49210 183.0 0.00546 57.91233 142.27776 156.0 0.00641 57.91217 145.23955 144.0 0.00694 57.91211 148.38864 171.0 0.00585 57.91219 151.73698 155.0 0.00645 57.91248 155.29721 174.0 0.00575 57.91300 159.08286 167.0 0.00599 57.91379 163.10820 177.0 0.00565 57.91489 167.38858 192.0 0.00521 57.91636 171.94052 200.0 0.00500 57.91823 176.78123 183.0 0.00546 57.92054 181.92937 197.0 0.00508 57.92336 187.40451 196.0 0.00510 57.92672 193.22675 241.0 0.00415 57.93068 199.41696 213.0 0.00469 57.93527 205.99600 227.0 0.00441 57.94056 212.98470 197.0 0.00508 57.94658 220.40298 223.0 0.00448 57.95341 228.26962 252.0 0.00397 57.96109 236.60190 267.0 0.00375 57.96967 245.41417 250.0 0.00400 57.97922 254.71837 249.0 0.00402 57.98976 264.52225 292.0 0.003425 58.00137 274.82953 304.0 0.003289 58.01412 285.63800 342.0 0.002924 58.02807 296.93884 301.0 0.003322 58.04325 308.71564 378.0 0.002646 58.05977 320.94287 352.0 0.002841 58.07762 333.58411 328.0 0.003049 58.09694 346.59058 384.0 0.002604 58.11774 359.89960 414.0 0.002415 58.14012 373.43320 416.0 0.002404 58.16412 387.09659 394.0 0.002538 58.18982 400.77774 407.0 0.002457 58.21730 414.34842 436.0 0.002294 58.24661 427.66495 442.0 0.002262 58.27784 440.57202 429.0 0.002331 58.31105 452.90738 451.0 0.002217 58.34632 464.50818 517.0 0.001934 58.38371 475.21970 473.0 0.002114 58.42330 484.90372 522.0 0.001916 58.46520 493.44714 458.0 0.002183 58.50945 500.77057 513.0 0.001949 58.55615 506.83353 490.0 0.002041 58.60537 511.63715 497.0 0.002012 58.65722 515.22449 491.0 0.002037 58.71174 517.67517 533.0 0.001876 58.76906 519.09937 479.0 0.002088 58.82921 519.62921 509.0 0.001965 58.89230 519.40686 501.0 0.001996 58.95848 518.57684 525.0 0.001905 59.02774 517.27490 470.0 0.002128 59.10027 515.62219 503.0 0.001988 59.17607 513.71875 530.0 0.001887 59.25531 511.64102 480.0 0.002083 59.33806 509.44098 499.0 0.002004 59.42441 507.14764 479.0 0.002088 59.51445 504.76956 488.0 0.002049 59.60826 502.30020 462.0 0.002165 59.70605 499.72186 459.0 0.002179 59.80777 497.01291 549.0 0.001821 59.91367 494.15305 459.0 0.002179 60.02374 491.12726 518.0 0.001931 60.13818 487.92966 479.0 0.002088 60.25700 484.56534 478.0 0.002092 60.38039 481.05002 513.0 0.001949 60.50846 477.40717 489.0 0.002045 60.64127 473.66562 528.0 0.001894 60.77902 469.85565 440.0 0.002273 60.92171 466.00317 439.0 0.002278 61.06958 462.12671 420.0 0.002381 61.22268 458.23419 468.0 0.002137 61.38114 454.32101 423.0 0.002364 61.54509 450.36960 489.0 0.002045 61.71465 446.35074 452.0 0.002212 61.89000 442.22635 471.0 0.002123 62.07117 437.95297 444.0 0.002252 62.25842 433.48734 426.0 0.002347 62.45172 428.78918 414.0 0.002415 62.65138 423.82870 434.0 0.002304 62.85737 418.58725 419.0 0.002387 63.07000 413.06122 434.0 0.002304 63.28922 407.26242 422.0 0.002370 63.51529 401.21710 392.0 0.002551 63.74841 394.96310 414.0 0.002415 63.98855 388.54688 409.0 0.002445 64.23604 382.01947 383.0 0.002611 64.49088 375.43155 383.0 0.002611 64.75336 368.83054 390.0 0.002564 65.02347 362.25690 364.0 0.002747 65.30147 355.74167 347.0 0.002882 65.58762 349.30585 372.0 0.002688 65.88183 342.95920 339.0 0.002950 66.18449 336.70151 330.0 0.003030 66.49561 330.52332 320.0 0.003125 66.81548 324.40924 320.0 0.003125 67.14410 318.33902 315.0 0.003175 67.48186 312.29187 306.0 0.003268 67.82867 306.24783 320.0 0.003125 68.18489 300.19165 331.0 0.003021 68.55075 294.11407 328.0 0.003049 68.92620 288.01318 275.0 0.00364 69.31172 281.89484 284.0 0.00352 69.70714 275.77274 259.0 0.00386 70.11304 269.66687 289.0 0.003460 70.52917 263.60248 265.0 0.00377 70.95615 257.60855 234.0 0.00427 71.39381 251.71472 229.0 0.00437 71.84248 245.95110 287.0 0.003484 72.30254 240.34644 248.0 0.00403 72.77388 234.92630 223.0 0.00448 73.25705 229.71382 229.0 0.00437 73.75182 224.72797 190.0 0.00526 74.25886 219.98473 197.0 0.00508 74.77792 215.49580 203.0 0.00493 75.30946 211.27051 186.0 0.00538 75.85388 207.31535 193.0 0.00518 76.41096 203.63354 189.0 0.00529 76.98138 200.22758 182.0 0.00549 77.56492 197.09729 186.0 0.00538 78.16222 194.24208 174.0 0.00575 78.77308 191.65988 170.0 0.00588 79.39818 189.34879 176.0 . . . _pd_meas_number_of_points 5001 _pd_proc_number_of_points 5001 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 0 1 1 1 o 3471.133 3140.796 180.00 5.12951 0 1 1 2 o 3370.489 3140.796 180.00 5.12951 1 1 2 1 o 195259.48 194549.78 180.00 3.36440 1 1 2 2 o 196789.89 194549.78 180.00 3.36440 0 1 3 1 o 4829.986 4828.532 180.00 3.38366 0 1 3 2 o 4794.385 4828.532 180.00 3.38366 0 2 0 1 o 144855.13 143747.30 180.00 2.80217 0 2 0 2 o 145810.14 143747.30 180.00 2.80217 0 0 4 1 o 157746.45 145768.41 180.00 3.18345 0 0 4 2 o 146645.92 145768.41 180.00 3.18345 0 2 2 1 o 1526.132 1239.118 180.00 2.56475 0 2 2 2 o 1556.040 1239.118 180.00 2.56475 2 1 1 1 o 21.039 14.759 180.00 2.45915 1 2 1 1 o 6003.603 5811.436 180.00 2.45915 2 1 1 2 o 15.771 14.759 180.00 2.45915 1 2 1 2 o 5842.419 5811.436 180.00 2.45915 1 1 4 1 o 2747.082 2051.536 180.00 2.48183 1 1 4 2 o 2606.696 2051.536 180.00 2.48183 0 1 5 1 o 519.785 525.576 0.00 2.31859 0 1 5 2 o 524.865 525.576 0.00 2.31859 2 1 3 1 o 3050.637 3048.239 180.00 2.15818 1 2 3 1 o 61.620 61.518 0.00 2.15818 2 1 3 2 o 3096.274 3048.239 180.00 2.15818 1 2 3 2 o 63.556 61.518 0.00 2.15818 0 2 4 1 o 162370.09 161052.11 0.00 2.10338 0 2 4 2 o 162574.17 161052.11 0.00 2.10338 2 2 0 1 o 138905.58 140913.92 180.00 1.98143 2 2 0 2 o 138010.09 140913.92 180.00 1.98143 2 2 2 1 o 5.650 5.696 180.00 1.89193 2 2 2 2 o 5.641 5.696 180.00 1.89193 0 3 1 1 o 1518.655 1594.760 0.00 1.84833 0 3 1 2 o 1519.511 1594.760 0.00 1.84833 1 1 6 1 o 131475.61 133538.52 0.00 1.87089 1 1 6 2 o 129938.77 133538.52 0.00 1.87089 2 1 5 1 o 4879.930 4462.457 0.00 1.78637 1 2 5 1 o 3227.220 2972.826 0.00 1.78637 2 1 5 2 o 4959.295 4462.457 0.00 1.78637 1 2 5 2 o 3275.582 2972.826 0.00 1.78637 3 1 2 1 o 113640.86 112554.72 180.00 1.70734 1 3 2 1 o 133161.39 131876.48 0.00 1.70734 1 3 2 2 o 133371.45 131876.48 0.00 1.70734 3 1 2 2 o 113818.45 112554.72 180.00 1.70734 0 3 3 1 o 1353.048 1344.521 0.00 1.70984 0 3 3 2 o 1350.348 1344.521 0.00 1.70984 2 2 4 1 o 125183.21 120771.23 0.00 1.68220 2 2 4 2 o 124641.59 120771.23 0.00 1.68220 0 1 7 1 o 1033.146 935.901 0.00 1.73025 0 2 6 1 o 1.830 1.770 180.00 1.69183 0 1 7 2 o 1010.911 935.901 0.00 1.73025 0 2 6 2 o 1.821 1.770 180.00 1.69183 2 3 1 1 o 4258.023 3837.275 0.00 1.54291 3 2 1 1 o 1008.385 941.048 180.00 1.54291 3 2 1 2 o 1009.751 941.048 180.00 1.54291 2 3 1 2 o 4266.564 3837.275 0.00 1.54291 3 1 4 1 o 0.112 0.096 0.00 1.54846 1 3 4 1 o 0.670 0.573 0.00 1.54846 3 1 4 2 o 0.112 0.096 0.00 1.54846 1 3 4 2 o 0.669 0.573 0.00 1.54846 0 0 8 1 o 92513.13 103773.45 0.00 1.59172 0 0 8 2 o 94091.75 103773.45 0.00 1.59172 0 3 5 1 o 3156.671 2860.034 180.00 1.50632 0 3 5 2 o 3041.460 2860.034 180.00 1.50632 2 3 3 1 o 1592.367 1547.647 0.00 1.45957 3 2 3 1 o 3585.775 3461.347 0.00 1.45957 2 3 3 2 o 1589.173 1547.647 0.00 1.45957 3 2 3 2 o 3576.889 3461.347 0.00 1.45957 2 1 7 2 o 3045.152 2986.084 0.00 1.47221 1 2 7 2 o 2599.388 2550.854 180.00 1.47221 1 1 8 1 o 313.672 334.865 180.00 1.47703 1 1 8 2 o 333.540 334.865 180.00 1.47703 1 2 7 1 o 2568.939 2550.854 180.00 1.47221 2 1 7 1 o 3008.093 2986.084 0.00 1.47221 2 2 6 1 o 0.010 0.010 180.00 1.44832 2 2 6 2 o 0.010 0.010 180.00 1.44832 0 4 0 1 o 98867.80 96421.66 0.00 1.40108 0 4 0 2 o 99775.72 96421.66 0.00 1.40108 0 4 2 1 o 427.236 413.389 180.00 1.36834 0 4 2 2 o 407.698 413.389 180.00 1.36834 1 4 1 1 o 1812.097 1833.449 0.00 1.35157 4 1 1 1 o 1739.558 1759.800 180.00 1.35157 1 4 1 2 o 1808.735 1833.449 0.00 1.35157 4 1 1 2 o 1736.371 1759.800 180.00 1.35157 0 2 8 1 o 105887.25 97948.52 180.00 1.38402 0 2 8 2 o 106352.34 97948.52 180.00 1.38402 1 3 6 1 o 82187.26 83474.90 180.00 1.36032 3 1 6 1 o 101611.53 103226.47 0.00 1.36032 0 1 9 1 o 2344.154 2238.954 180.00 1.37182 3 1 6 2 o 101281.08 103226.47 0.00 1.36032 1 3 6 2 o 81923.89 83474.90 180.00 1.36032 0 1 9 2 o 2287.292 2238.954 180.00 1.37182 3 2 5 1 o 1254.720 1363.944 0.00 1.32677 2 3 5 1 o 813.603 872.576 180.00 1.32677 3 2 5 2 o 1290.294 1363.944 0.00 1.32677 2 3 5 2 o 832.811 872.576 180.00 1.32677 1 4 3 1 o 2097.290 2018.661 180.00 1.29450 4 1 3 1 o 2028.174 1952.824 180.00 1.29450 3 3 2 1 o 90641.27 86217.70 0.00 1.29341 0 3 7 1 o 2348.412 2192.450 180.00 1.30328 4 1 3 2 o 2004.097 1952.824 180.00 1.29450 1 4 3 2 o 2072.166 2018.661 180.00 1.29450 3 3 2 2 o 89062.85 86217.70 0.00 1.29341 0 3 7 2 o 2309.731 2192.450 180.00 1.30328 0 4 4 1 o 84919.11 84795.94 180.00 1.28238 0 4 4 2 o 85169.16 84795.94 180.00 1.28238 2 4 0 1 o 92956.92 87558.99 0.00 1.25317 4 2 0 1 o 91726.23 86404.30 180.00 1.25317 4 2 0 2 o 90226.34 86404.30 180.00 1.25317 2 4 0 2 o 91435.70 87558.99 0.00 1.25317 2 2 8 1 o 83309.33 80531.50 180.00 1.24091 2 4 2 1 o 39.898 41.722 0.00 1.22958 4 2 2 1 o 61.824 64.651 0.00 1.22958 2 2 8 2 o 82315.18 80531.50 180.00 1.24091 2 4 2 2 o 39.667 41.722 0.00 1.22958 4 2 2 2 o 61.467 64.651 0.00 1.22958 3 3 4 1 o 89.807 96.781 180.00 1.22009 3 3 4 2 o 89.091 96.781 180.00 1.22009 1 2 9 1 o 774.353 786.088 180.00 1.23210 2 1 9 1 o 1507.254 1536.730 180.00 1.23210 1 2 9 2 o 770.402 786.088 180.00 1.23210 2 1 9 2 o 1497.331 1536.730 180.00 1.23210 1 4 5 1 o 960.343 1008.334 180.00 1.19915 4 1 5 1 o 1033.921 1087.168 0.00 1.19915 1 4 5 2 o 962.259 1008.334 180.00 1.19915 4 1 5 2 o 1036.047 1087.168 0.00 1.19915 1 1 10 1 o 75737.11 77574.47 180.00 1.21233 1 1 10 2 o 76720.84 77574.47 180.00 1.21233 3 1 8 1 o 0.026 0.023 0.00 1.18421 1 3 8 1 o 0.153 0.138 0.00 1.18421 3 2 7 1 o 1224.196 1132.201 180.00 1.18172 2 3 7 1 o 994.328 924.789 180.00 1.18172 1 3 8 2 o 0.162 0.138 0.00 1.18421 3 1 8 2 o 0.027 0.023 0.00 1.18421 3 2 7 2 o 1246.355 1132.201 180.00 1.18172 2 3 7 2 o 1011.079 924.789 180.00 1.18172 4 2 4 1 o 72371.27 70682.55 0.00 1.16607 2 4 4 1 o 71921.04 70243.49 180.00 1.16607 2 4 4 2 o 72014.79 70243.49 180.00 1.16607 4 2 4 2 o 72465.63 70682.55 0.00 1.16607 0 4 6 1 o 0.929 0.872 180.00 1.16926 0 4 6 2 o 0.897 0.872 180.00 1.16926 0 2 10 1 o 34.161 30.963 0.00 1.15929 0 2 10 2 o 35.795 30.963 0.00 1.15929 3 4 1 1 o 1201.683 1207.341 0.00 1.11655 4 3 1 1 o 1201.899 1207.558 0.00 1.11655 4 3 1 2 o 1202.933 1207.558 0.00 1.11655 3 4 1 2 o 1202.717 1207.341 0.00 1.11655 0 3 9 1 o 1067.617 1062.262 0.00 1.12789 0 5 1 1 o 1219.859 1225.980 180.00 1.11655 0 3 9 2 o 1047.037 1062.262 0.00 1.12789 0 5 1 2 o 1221.139 1225.980 180.00 1.11655 3 3 6 1 o 66674.93 67217.13 180.00 1.12147 3 3 6 2 o 66645.52 67217.13 180.00 1.12147 0 1 11 1 o 1418.520 1414.945 180.00 1.13368 0 1 11 2 o 1442.895 1414.945 180.00 1.13368 3 4 3 1 o 1030.357 1016.338 180.00 1.08372 4 3 3 1 o 983.497 970.345 0.00 1.08372 3 4 3 2 o 1023.547 1016.338 180.00 1.08372 4 3 3 2 o 977.108 970.345 0.00 1.08372 4 1 7 1 o 1058.424 972.751 0.00 1.08886 1 4 7 1 o 999.067 919.800 0.00 1.08886 5 1 2 2 o 66463.13 65169.19 180.00 1.08308 1 5 2 2 o 62808.00 61590.25 180.00 1.08308 4 1 7 2 o 1016.135 972.751 0.00 1.08886 1 4 7 2 o 959.939 919.800 0.00 1.08886 0 5 3 1 o 984.545 972.417 180.00 1.08372 1 5 2 1 o 62450.43 61590.25 180.00 1.08308 5 1 2 1 o 66083.20 65169.19 180.00 1.08308 0 5 3 2 o 977.782 972.417 180.00 1.08372 4 2 6 1 o 0.156 0.146 0.00 1.07909 2 4 6 1 o 0.100 0.095 0.00 1.07909 4 2 6 2 o 0.171 0.146 0.00 1.07909 2 4 6 2 o 0.110 0.095 0.00 1.07909 2 2 10 1 o 0.227 0.202 0.00 1.07124 2 2 10 2 o 0.206 0.202 0.00 1.07124 0 4 8 1 o 57607.58 59703.68 0.00 1.05169 0 4 8 2 o 58647.37 59703.68 0.00 1.05169 0 0 12 1 o 64238.61 65692.52 180.00 1.06115 2 3 9 1 o 1082.680 1085.621 0.00 1.04631 3 2 9 1 o 1481.872 1486.348 180.00 1.04631 5 2 1 1 o 1442.079 1454.463 180.00 1.03724 2 5 1 1 o 858.726 864.847 180.00 1.03724 0 0 12 2 o 63921.84 65692.52 180.00 1.06115 2 3 9 2 o 1089.716 1085.621 0.00 1.04631 3 2 9 2 o 1492.579 1486.348 180.00 1.04631 1 2 11 1 o 1303.085 1328.860 0.00 1.05093 2 1 11 1 o 760.095 772.325 180.00 1.05093 5 2 1 2 o 1470.039 1454.463 180.00 1.03724 2 5 1 2 o 872.545 864.847 180.00 1.03724 2 1 11 2 o 766.871 772.325 180.00 1.05093 1 2 11 2 o 1317.365 1328.860 0.00 1.05093 1 5 4 1 o 0.168 0.171 0.00 1.03892 5 1 4 1 o 0.224 0.227 180.00 1.03892 5 1 4 2 o 0.225 0.227 180.00 1.03892 1 5 4 2 o 0.169 0.171 0.00 1.03892 1 3 10 1 o 60741.14 59395.32 0.00 1.03412 3 1 10 1 o 57062.79 55804.34 180.00 1.03412 4 3 5 1 o 1337.724 1268.593 180.00 1.02590 3 4 5 1 o 1293.376 1227.240 180.00 1.02590 0 5 5 1 o 1320.712 1252.166 0.00 1.02590 1 3 10 2 o 62080.63 59395.32 0.00 1.03412 3 1 10 2 o 58315.38 55804.34 180.00 1.03412 3 4 5 2 o 1292.849 1227.240 180.00 1.02590 4 3 5 2 o 1337.175 1268.593 180.00 1.02590 0 5 5 2 o 1320.409 1252.166 0.00 1.02590 1 1 12 1 o 0.712 0.640 180.00 1.02504 3 3 8 1 o 30.491 28.977 180.00 1.01650 1 1 12 2 o 0.695 0.640 180.00 1.02504 5 2 3 2 o 1084.217 979.051 0.00 1.01076 2 5 3 2 o 1529.469 1364.910 180.00 1.01076 3 3 8 2 o 30.866 28.977 180.00 1.01650 4 4 0 1 o 49319.70 49323.00 0.00 0.99071 2 5 3 1 o 1470.093 1364.910 180.00 1.01076 5 2 3 1 o 1046.271 979.051 0.00 1.01076 4 4 0 2 o 48747.08 49323.00 0.00 0.99071 0 2 12 1 o 51540.93 51183.08 0.00 0.99238 4 4 2 1 o 0.000 0.000 180.00 0.97893 2 4 8 1 o 51337.07 51182.84 0.00 0.98463 4 2 8 1 o 51489.87 51335.16 180.00 0.98463 4 1 9 2 o 1086.070 1085.933 180.00 0.98021 1 4 9 2 o 1107.948 1107.807 0.00 0.98021 0 3 11 1 o 904.607 901.283 0.00 0.98401 0 2 12 2 o 50687.14 51183.08 0.00 0.99238 4 4 2 2 o 0.000 0.000 180.00 0.97893 1 5 6 1 o 52159.83 53034.49 0.00 0.97598 5 1 6 1 o 47881.56 48679.05 0.00 0.97598 2 4 8 2 o 52036.54 51182.84 0.00 0.98463 4 2 8 2 o 52191.63 51335.16 180.00 0.98463 0 3 11 2 o 911.263 901.283 0.00 0.98401 4 1 9 1 o 1099.336 1085.933 180.00 0.98021 1 4 9 1 o 1121.577 1107.807 0.00 0.98021 1 5 6 2 o 53155.67 53034.49 0.00 0.97598 5 1 6 2 o 48789.63 48679.05 0.00 0.97598 5 2 5 1 o 711.036 736.153 0.00 0.96337 2 5 5 1 o 833.274 864.758 0.00 0.96337 2 5 5 2 o 832.375 864.758 0.00 0.96337 5 2 5 2 o 710.320 736.153 0.00 0.96337 0 5 7 1 o 1092.430 1049.930 0.00 0.95426 3 4 7 1 o 1071.481 1030.459 0.00 0.95426 4 3 7 1 o 1103.026 1060.380 180.00 0.95426 3 5 2 2 o 48301.07 47929.55 180.00 0.95037 5 3 2 2 o 48333.49 47961.70 0.00 0.95037 0 1 13 1 o 938.871 958.548 0.00 0.96490 4 3 7 2 o 1081.197 1060.380 180.00 0.95426 3 4 7 2 o 1050.483 1030.459 0.00 0.95426 0 5 7 2 o 1070.444 1049.930 0.00 0.95426 0 1 13 2 o 915.680 958.548 0.00 0.96490 3 5 2 1 o 48583.66 47929.55 180.00 0.95037 5 3 2 1 o 48616.21 47961.70 0.00 0.95037 4 4 4 2 o 49440.88 48882.91 180.00 0.94596 4 4 4 1 o 49644.18 48882.91 180.00 0.94596 0 4 10 1 o 22.990 23.063 0.00 0.94234 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 5 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 0.942 _reflns_d_resolution_low 5.130 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '- (Ba0.99Pr0.01)WO4-Revised.cif' data_PR_1%_publ _database_code_depnum_ccdc_archive 'CCDC 873870' #TrackingRef '- (Ba0.99Pr0.01)WO4-Revised.cif' _pd_block_id 2012-04-04T10:20|PR_1%|I?amira|Rigaku _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2012-04-04T10:20 _audit_author_name L.S.Cavalcanteetal _audit_update_record ; 2012-04-04T10:20 Initial CIF as created by GSAS2CIF ; _publ_section_title_footnote ; 'Structuralrefinement,growth process,photoluminescence' ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ontheglasssupport _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 1 _pd_prep_pressure 100 _pd_prep_temperature 298 _pd_char_colour white _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.001 _computing_structure_refinement GSAS _refine_ls_number_parameters 26 _refine_ls_goodness_of_fit_all 2.09 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology irregular _chemical_name_systematic ; ? ; _chemical_name_common bariumpraseodymiumtungstate _chemical_formula_moiety 'Ba0.981 Pr0.013 O4 W1' _chemical_formula_structural 'Ba0.981 Pr0.013 (WO4)' _chemical_formula_analytical 'Ba0.981 Pr0.013 W O4' _chemical_melting_point 1761 _chemical_compound_source Scheelite _symmetry_space_group_name_Hall '-I 4ad' _exptl_crystal_F_000 276 _exptl_crystal_density_diffrn 6.397 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _cell_measurement_temperature 298 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution GSAS #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/BaWO4_Pr/Pr_1%_Nova/BaWO4_EntryWithCollCode155511.txt' _cell_length_a 5.61125(9) _cell_length_b 5.61125 _cell_length_c 12.73071(30) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 400.841(14) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 # 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 Ba Ba1 0.0 0.25 0.625 0.9813 Uiso 0.01216 4 W W1 0.0 0.25 0.125 1.0 Uiso 0.0125 4 O O1 0.25209 0.14395 0.04443 1.0 Uiso 0.0125 16 Pr PR1 0.0 0.25 0.625 0.01247 Uiso 0.0125 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ba0.981 O4 Pr0.013 W1' _chemical_formula_weight 384.36 _cell_formula_units_Z 4 # 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 Ba1 W1 3.96775(6) . 3_455 N Ba1 W1 3.96775(6) . 3_465 N Ba1 W1 3.96775(6) . 3_555 N Ba1 W1 3.96775(6) . 3_565 N W1 Ba1 3.96775(6) . 3_454 N W1 Ba1 3.96775(6) . 3_464 N W1 Ba1 3.96775(6) . 3_554 N W1 Ba1 3.96775(6) . 3_564 N O1 Ba1 2.63473(4) . 2_554 N O1 Ba1 2.80603(4) . 3_554 N O1 W1 1.845820(20) . 1_555 N O1 PR1 2.63473(4) . 2_554 N O1 PR1 2.80603(4) . 3_554 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 Ba1 Ba1 O1 127.01570(30) 2_455 . 3_555 N Ba1 Ba1 O1 104.2848(12) 2_455 . -2_555 N Ba1 Ba1 O1 86.9260(10) 2_455 . 101_455 N Ba1 Ba1 O1 37.3307 2_455 . -104_445 N Ba1 Ba1 O1 86.9260(10) 2_555 . 3_555 N Ba1 Ba1 O1 37.3307 2_555 . -2_555 N Ba1 Ba1 O1 127.01570(30) 2_555 . 101_455 N Ba1 Ba1 O1 104.2847(12) 2_555 . -104_445 N Ba1 Ba1 O1 37.3307 4_444 . 3_555 N Ba1 Ba1 O1 127.01570(30) 4_444 . -2_555 N Ba1 Ba1 O1 104.2847(12) 4_444 . 101_455 N Ba1 Ba1 O1 86.9260(10) 4_444 . -104_445 N Ba1 Ba1 O1 104.2847(12) 4_454 . 3_555 N Ba1 Ba1 O1 105.3656(15) 4_454 . 4_455 N Ba1 Ba1 O1 86.9260(10) 4_454 . -2_555 N Ba1 Ba1 O1 37.3307 4_454 . 101_455 N Ba1 Ba1 O1 127.01570(30) 4_454 . -104_445 N O1 Ba1 O1 97.6786(4) 3_555 . -2_555 N O1 Ba1 O1 137.1190(11) 3_555 . 101_455 N O1 Ba1 O1 97.6786(4) 3_555 . -104_445 N O1 Ba1 O1 97.6786(4) -2_555 . 101_455 N O1 Ba1 O1 137.1190(11) -2_555 . -104_445 N O1 Ba1 O1 97.6786(4) 101_455 . -104_445 N Ba1 O1 Ba1 102.4406(7) 2_554 . 3_554 N Ba1 O1 W1 141.8809(4) 2_554 . 1_555 N Ba1 O1 W1 115.5162(11) 3_554 . 1_555 N Ba1 O1 PR1 102.4406(7) 3_554 . 2_554 N W1 O1 PR1 141.8809(4) 1_555 . 2_554 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 298 _diffrn_source Cu _diffrn_source_target Cu _diffrn_source_type Copper _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_detector scintillation _diffrn_detector_type scintillation _pd_meas_scan_method disp _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection Jade _computing_data_reduction Jade # 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 Jade # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator Cu # 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 ? _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 reflection _pd_spec_shape 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 Ba 3.925 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363 51.7460 3.02902 International_Tables_Vol_C W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412 11.1972 1.01074 International_Tables_Vol_C O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 International_Tables_Vol_C Pr 0.05 0.000 0.000 22.0440 2.77393 19.6697 0.22209 12.3856 16.7669 2.82428 143.644 2.05830 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 CuK\a 1 1.544300 0.500 CuK\a 2 _refine_ls_R_factor_all 0.0750 _refine_ls_wR_factor_gt 0.1039 _refine_ls_R_factor_gt 0.0497 _refine_ls_R_Fsqd_factor 0.03464 _refine_ls_goodness_of_fit_ref 1.38 _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 145.285 2: -130.483 3: 31.1032 4: 18.3943 5: -2.36568 6: 0.149953 7: 19.5808 8: -35.1191 9: 30.8177 10: -11.3816 11: -11.5176 12: 26.2429 13: -15.0107 14: -4.05718 15: 16.2706 16: -6.81857 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.11749 0.37792E-01 Correction is refined. ; _exptl_absorpt_correction_T_min 0.83063 _exptl_absorpt_correction_T_max 0.99458 _pd_proc_ls_profile_function ; CW Profile function number 4 with 17 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) = 0.000 #2(GV) = 27.243 #3(GW) = 6.204 #4(GP) = 0.000 #5(LX) = 13.422 #6(ptec) = -1.15 #7(trns) = 0.00 #8(shft) = -19.2664 #9(sfec) = 0.00 #10(S/L) = 0.0257 #11(H/L) = 0.0205 #12(eta) = 0.7500 #13(S400 ) = 1.7E-02 #14(S004 ) = 6.1E-03 #15(S220 ) = -1.1E-02 #16(S202 ) = -3.9E-03 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00030 _pd_proc_info_datetime 2012-04-04T10:20:01 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 110.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 10.0 _pd_proc_2theta_range_max 110.0 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 345.0 0.002899 357.23563 357.23444 338.0 0.002959 355.53549 355.53442 329.0 0.003040 353.86578 353.86478 334.0 0.002994 352.22583 352.22491 329.0 0.003040 350.61526 350.61438 342.0 0.002924 349.03336 349.03262 307.0 0.003257 347.47974 347.47903 317.0 0.003155 345.95367 345.95313 336.0 0.002976 344.45490 344.45447 349.0 0.002865 342.98273 342.98227 308.0 0.003247 341.53671 341.53635 304.0 0.003289 340.11624 340.11597 336.0 0.002976 338.72101 338.72076 325.0 0.003077 337.35040 337.35016 308.0 0.003247 336.00400 336.00391 334.0 0.002994 334.68124 334.68118 359.0 0.002786 333.38181 333.38177 317.0 0.003155 332.10507 332.10510 308.0 0.003247 330.85074 330.85083 307.0 0.003257 329.61823 329.61835 300.0 0.003333 328.40717 328.40738 289.0 0.003460 327.21707 327.21732 297.0 0.003367 326.04764 326.04791 351.0 0.002849 324.89832 324.89856 327.0 0.003058 323.76874 323.76907 315.0 0.003175 322.65845 322.65887 317.0 0.003155 321.56708 321.56757 319.0 0.003135 320.49432 320.49478 314.0 0.003185 319.43961 319.44009 348.0 0.002874 318.40268 318.40323 349.0 0.002865 317.38312 317.38370 272.0 0.00368 316.38052 316.38116 349.0 0.002865 315.39459 315.39520 346.0 0.002890 314.42493 314.42557 309.0 0.003236 313.47107 313.47177 333.0 0.003003 312.53284 312.53351 339.0 0.002950 311.60980 311.61050 321.0 0.003115 310.70163 310.70242 314.0 0.003185 309.80792 309.80865 338.0 0.002959 308.92847 308.92920 303.0 0.003300 308.06284 308.06363 307.0 0.003257 307.21078 307.21158 346.0 0.002890 306.37189 306.37274 327.0 0.003058 305.54596 305.54678 306.0 0.003268 304.73264 304.73340 307.0 0.003257 303.93161 303.93243 298.0 0.003356 303.14255 303.14343 310.0 0.003226 302.36526 302.36609 307.0 0.003257 301.59937 301.60019 327.0 0.003058 300.84467 300.84549 304.0 0.003289 300.10080 300.10159 328.0 0.003049 299.36752 299.36838 311.0 0.003215 298.64459 298.64548 291.0 0.003436 297.93170 297.93256 348.0 0.002874 297.22867 297.22952 305.0 0.003279 296.53510 296.53595 278.0 0.00360 295.85092 295.85178 320.0 0.003125 295.17572 295.17661 311.0 0.003215 294.50940 294.51022 324.0 0.003086 293.85156 293.85236 326.0 0.003067 293.20215 293.20297 353.0 0.002833 292.56079 292.56161 300.0 0.003333 291.92734 291.92816 296.0 0.003378 291.30154 291.30234 306.0 0.003268 290.68317 290.68399 349.0 0.002865 290.07202 290.07285 335.0 0.002985 289.46790 289.46872 279.0 0.00358 288.87061 288.87140 345.0 0.002899 288.27994 288.28070 306.0 0.003268 287.69562 287.69638 341.0 0.002933 287.11755 287.11832 317.0 0.003155 286.54550 286.54630 284.0 0.00352 285.97934 285.98001 287.0 0.003484 285.41876 285.41949 309.0 0.003236 284.86368 284.86438 312.0 0.003205 284.31390 284.31458 287.0 0.003484 283.76923 283.76990 345.0 0.002899 283.22955 283.23016 325.0 0.003077 282.69461 282.69528 285.0 0.00351 282.16434 282.16495 273.0 0.00366 281.63852 281.63913 287.0 0.003484 281.11700 281.11758 279.0 0.00358 280.59961 280.60022 330.0 0.003030 280.08624 280.08682 256.0 0.00391 279.57675 279.57727 254.0 0.00394 279.07095 279.07150 326.0 0.003067 278.56870 278.56924 277.0 0.00361 278.06992 278.07047 269.0 0.00372 277.57443 277.57489 269.0 0.00372 277.08212 277.08258 260.0 0.00385 276.59280 276.59326 279.0 0.00358 276.10645 276.10687 269.0 0.00372 275.62283 275.62323 297.0 0.003367 275.14194 275.14227 253.0 0.00395 274.66354 274.66391 314.0 0.003185 274.18762 274.18793 254.0 0.00394 273.71399 273.71429 294.0 0.003401 273.24261 273.24292 269.0 0.00372 272.77332 272.77362 259.0 0.00386 272.30603 272.30634 294.0 0.003401 271.84064 271.84085 274.0 0.00365 271.37704 271.37723 302.0 0.003311 270.91516 270.91541 311.0 0.003215 270.45486 270.45508 278.0 0.00360 269.99612 269.99634 265.0 0.00377 269.53882 269.53891 269.0 0.00372 269.08286 269.08295 257.0 0.00389 268.62811 268.62814 304.0 0.003289 268.17456 268.17462 278.0 0.00360 267.72214 267.72220 240.0 0.00417 267.27072 267.27072 271.0 0.00369 266.82022 266.82025 276.0 0.00362 266.37061 266.37061 252.0 0.00397 265.92181 265.92188 293.0 0.003413 265.47375 265.47372 255.0 0.00392 265.02631 265.02625 218.0 0.00459 264.57950 264.57941 305.0 0.003279 264.13321 264.13306 285.0 0.00351 263.68741 263.68732 256.0 0.00391 263.24200 263.24185 231.0 0.00433 262.79700 262.79684 264.0 0.00379 262.35223 262.35205 266.0 0.00376 261.90778 261.90759 274.0 0.00365 261.46350 261.46332 271.0 0.00369 261.01941 261.01913 274.0 0.00365 260.57538 260.57513 280.0 0.00357 260.13141 260.13120 234.0 0.00427 259.68750 259.68719 226.0 0.00442 259.24353 259.24319 286.0 0.003497 258.79950 258.79913 262.0 0.00382 258.35535 258.35501 245.0 0.00408 257.91107 257.91077 280.0 0.00357 257.46661 257.46625 242.0 0.00413 257.02197 257.17419 237.0 0.00422 256.57706 256.73047 257.0 0.00389 256.13187 256.36246 254.0 0.00394 255.68640 255.91893 267.0 0.00375 255.24059 255.47516 237.0 0.00422 254.79440 255.03085 262.0 0.00382 254.34787 254.58646 276.0 0.00362 253.90092 254.14149 265.0 0.00377 253.45357 253.69626 260.0 0.00385 253.00572 253.25055 260.0 0.00385 252.55745 252.80443 239.0 0.00418 252.10867 252.35785 229.0 0.00437 251.65942 251.91083 256.0 0.00391 251.20966 251.46323 245.0 0.00408 250.75938 251.01521 235.0 0.00426 250.30853 250.56668 269.0 0.00372 249.85718 250.11769 236.0 0.00424 249.40523 249.66805 255.0 0.00392 248.95271 249.21786 243.0 0.00412 248.49965 248.76730 249.0 0.00402 248.04599 248.31612 267.0 0.00375 247.59177 247.86435 216.0 0.00463 247.13692 247.41208 234.0 0.00427 246.68152 246.95917 242.0 0.00413 246.22549 246.50583 233.0 0.00429 245.76892 246.05188 233.0 0.00429 245.31172 245.59729 236.0 0.00424 244.85394 245.14224 250.0 0.00400 244.39555 244.68660 266.0 0.00376 243.93661 244.23045 245.0 0.00408 243.47708 243.77383 219.0 0.00457 243.01698 243.31657 215.0 0.00465 242.55629 242.85880 218.0 0.00459 242.09506 242.40054 215.0 0.00465 241.63327 241.94174 261.0 0.00383 241.17093 241.48247 252.0 0.00397 240.70805 241.02269 255.0 0.00392 240.24467 240.56239 207.0 0.00483 239.78076 240.10176 237.0 0.00422 239.31638 239.64056 293.0 0.003413 238.85147 239.17891 213.0 0.00469 238.38612 238.71695 218.0 0.00459 237.92030 238.25449 234.0 0.00427 237.45404 237.79175 251.0 0.00398 236.98738 237.32857 189.0 0.00529 236.52028 236.86496 235.0 0.00426 236.05281 236.40109 243.0 0.00412 235.58495 235.93690 241.0 0.00415 235.11676 235.47246 244.0 0.00410 234.64819 235.00775 215.0 0.00465 234.17937 234.54272 225.0 0.00444 233.71021 234.07748 225.0 0.00444 233.24081 233.61206 228.0 0.00439 232.77113 233.14641 251.0 0.00398 232.30125 232.68069 200.0 0.00500 231.83116 232.21474 218.0 0.00459 231.36092 231.74878 195.0 0.00513 230.89047 231.28265 184.0 0.00543 230.41994 230.81648 215.0 0.00465 229.94928 230.35030 220.0 0.00455 229.47858 229.88409 233.0 0.00429 229.00778 229.41794 237.0 0.00422 228.53699 228.95183 221.0 0.00452 228.06616 228.48578 240.0 0.00417 227.59541 228.01991 205.0 0.00488 227.12468 227.55408 221.0 0.00452 226.65407 227.08855 226.0 0.00442 226.18353 226.62309 223.0 0.00448 225.71317 226.15796 216.0 0.00463 225.24300 225.69307 219.0 0.00457 224.77299 225.22852 203.0 0.00493 224.30325 224.76424 226.0 0.00442 223.83376 224.30035 232.0 0.00431 223.36461 223.83688 197.0 0.00508 222.89574 223.37383 180.0 0.00556 222.42725 222.91125 215.0 0.00465 221.95914 222.44914 223.0 0.00448 221.49147 221.98766 201.0 0.00498 221.02425 221.52667 207.0 0.00483 220.55754 221.06638 204.0 0.00490 220.09132 220.60658 210.0 0.00476 219.62569 220.14758 225.0 0.00444 219.16064 219.68932 208.0 0.00481 218.69623 219.23177 218.0 0.00459 218.23244 218.77496 202.0 0.00495 217.76938 218.31906 223.0 0.00448 217.30704 217.86400 217.0 0.00461 216.84546 217.40987 189.0 0.00529 216.38466 216.95663 233.0 0.00429 215.92473 216.50447 210.0 0.00476 215.46564 216.05331 218.0 0.00459 215.00748 215.60321 209.0 0.00478 214.55023 215.15417 197.0 0.00508 214.09395 214.70628 200.0 0.00500 213.63870 214.25958 160.0 0.00625 213.18449 213.81418 219.0 0.00457 212.73137 213.36996 221.0 0.00452 212.27934 212.92714 187.0 0.00535 211.82849 212.48561 205.0 0.00488 211.37881 212.04546 199.0 0.00503 210.93039 211.60674 223.0 0.00448 210.48320 211.16954 199.0 0.00503 210.03732 210.73386 181.0 0.00552 209.59276 210.29974 184.0 0.00543 209.14960 209.86716 248.0 0.00403 208.70784 209.43626 225.0 0.00444 208.26752 209.00716 201.0 0.00498 207.82867 208.57967 192.0 0.00521 207.39136 208.15399 207.0 0.00483 206.95557 207.73015 184.0 0.00543 206.52141 207.30817 204.0 0.00490 206.08882 206.88812 194.0 0.00515 205.65794 206.47002 198.0 0.00505 205.22874 206.05396 212.0 0.00472 204.80130 205.63997 210.0 0.00476 204.37560 205.22801 193.0 0.00518 203.95172 204.81825 203.0 0.00493 203.52969 204.41063 177.0 0.00565 203.10951 204.00531 188.0 0.00532 202.69128 203.60228 165.0 0.00606 202.27499 203.20157 193.0 0.00518 201.86070 202.80324 179.0 0.00559 201.44841 202.40738 219.0 0.00457 201.03822 202.01402 183.0 0.00546 200.63008 201.62317 212.0 0.00472 200.22411 201.23495 199.0 0.00503 199.82027 200.84932 189.0 0.00529 199.41866 200.46643 170.0 0.00588 199.01926 200.08626 212.0 0.00472 198.62215 199.70891 189.0 0.00529 198.22734 199.33441 206.0 0.00485 197.83488 198.96286 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0.001319 377.59113 721.94586 719.0 0.001391 377.51898 709.11322 730.0 0.001370 377.44312 697.55463 742.0 0.001348 377.36349 687.18292 703.0 0.001422 377.28009 677.92548 732.0 0.001366 377.19299 669.72339 665.0 0.001504 377.10214 662.53015 692.0 0.001445 377.00760 656.31116 670.0 0.001493 376.90930 651.04364 690.0 0.001449 376.80728 646.71661 650.0 0.001538 376.70160 643.33057 690.0 0.001449 376.59219 640.89917 685.0 0.001460 376.47906 639.44928 704.0 0.001420 376.36227 639.02325 665.0 0.001504 376.24182 639.68060 607.0 0.001647 376.11765 641.50085 667.0 0.001499 375.98981 644.58759 693.0 0.001443 375.85834 649.07245 714.0 0.001401 375.72321 655.12238 726.0 0.001377 375.58441 662.94836 685.0 0.001460 375.44199 672.81653 716.0 0.001397 375.29593 685.06659 748.0 0.001337 375.14621 700.13739 741.0 0.001350 374.99292 718.60999 788.0 0.001269 374.83597 741.27588 817.0 0.001224 374.67545 769.24951 821.0 0.001218 374.51135 804.14386 920.0 0.001087 374.34363 848.32642 1030.0 0.000971 374.17230 905.25684 1086.0 0.000921 373.99744 979.87018 1276.0 0.000784 373.81903 1078.91638 1383.0 0.000723 373.63702 1211.11035 1514.0 0.000661 373.45148 1386.91138 1846.0 0.000542 373.26239 1617.72485 1896.0 0.000527 373.06979 1914.23157 2300.0 0.000435 372.87366 2283.16040 2602.0 0.000384 372.67404 2720.98462 3049.0 0.0003280 372.47089 3202.68750 3576.0 0.0002796 372.26422 3668.51245 3978.0 0.0002514 372.05411 4026.87451 4189.0 0.0002387 371.84048 4196.85059 4311.0 0.0002320 371.62341 4161.39551 4235.0 0.0002361 371.40289 3959.30200 3896.0 0.0002567 371.17892 3634.92603 3439.0 0.0002908 370.95151 3226.49731 2939.0 0.0003403 370.72064 2782.57275 2435.0 0.000411 370.48636 2354.86816 1946.0 0.000514 370.24869 1978.40369 1606.0 0.000623 370.00760 1666.56946 1292.0 0.000774 369.76312 1418.13318 1012.0 0.000988 369.51529 1224.97986 878.0 0.001139 369.26407 1076.87573 799.0 0.001252 369.00949 963.84949 782.0 0.001279 368.75153 877.25568 743.0 0.001346 368.49026 810.13721 717.0 0.001395 368.22571 757.20422 647.0 0.001546 367.95779 714.60730 657.0 0.001522 367.68655 679.62982 620.0 0.001613 367.41205 650.38501 664.0 0.001506 367.13425 625.56110 613.0 0.001631 366.85321 604.23071 640.0 0.001563 366.56885 585.72046 592.0 0.001689 366.28128 569.52551 592.0 0.001689 365.99045 555.25623 528.0 0.001894 365.69641 542.60559 572.0 0.001748 365.39914 531.32617 577.0 0.001733 365.09863 521.21692 587.0 0.001704 364.79498 512.11243 594.0 0.001684 364.48816 503.87570 544.0 0.001838 364.17813 496.39203 597.0 0.001675 363.86496 489.56564 567.0 0.001764 363.54865 483.31522 542.0 0.001845 363.22922 477.57190 565.0 0.001770 362.90665 472.27676 598.0 0.001672 362.58093 467.37943 546.0 0.001832 362.25214 462.83646 552.0 0.001812 361.92032 458.61014 571.0 0.001751 361.58539 454.66779 547.0 0.001828 361.24738 450.98096 519.0 0.001927 360.90631 447.52469 505.0 0.001980 360.56229 444.27704 459.0 0.002179 360.21515 441.21851 466.0 0.002146 359.86505 438.33224 559.0 0.001789 359.51193 435.60309 486.0 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0.002457 334.38110 371.30298 428.0 0.002336 333.87634 370.86020 403.0 0.002481 333.36948 370.43375 412.0 0.002427 332.86050 370.02368 456.0 0.002193 332.34940 369.63065 372.0 0.002688 331.83627 369.25488 403.0 0.002481 331.32111 368.94769 417.0 0.002398 330.80389 368.60822 425.0 0.002353 330.28464 368.28760 404.0 0.002475 329.76340 367.98627 370.0 0.002703 329.24020 367.70483 426.0 0.002347 328.71503 367.46970 414.0 0.002415 328.18787 367.23056 409.0 0.002445 327.65878 367.01367 422.0 0.002370 327.12784 366.82001 413.0 0.002421 326.59494 366.65024 409.0 0.002445 326.06015 366.50552 384.0 0.002604 325.52347 366.38693 432.0 0.002315 324.98495 366.29556 412.0 0.002427 324.44464 366.23297 375.0 0.002667 323.90250 366.20026 383.0 0.002611 323.35849 366.19879 409.0 0.002445 322.81274 366.23029 430.0 0.002326 322.26529 366.29663 430.0 0.002326 321.71600 366.39944 442.0 0.002262 321.16501 366.54062 395.0 0.002532 320.61224 366.72256 378.0 0.002646 320.05786 366.94739 362.0 0.002762 319.50174 367.21762 383.0 0.002611 318.94394 367.53601 386.0 0.002591 318.38449 367.90546 412.0 0.002427 317.82346 368.32913 386.0 0.002591 317.26074 368.81036 406.0 0.002463 316.69644 369.35309 418.0 0.002392 316.13055 369.96112 399.0 0.002506 315.56317 370.63904 400.0 0.002500 314.99414 371.39139 416.0 0.002404 314.42361 372.22363 379.0 0.002639 313.85153 373.14142 396.0 0.002525 313.27802 374.15109 439.0 0.002278 312.70294 375.25931 386.0 0.002591 312.12646 376.47357 383.0 0.002611 311.54849 377.80228 417.0 0.002398 310.96909 379.28748 381.0 0.002625 310.38831 380.87338 378.0 0.002646 309.80609 382.60358 405.0 0.002469 309.22247 384.49051 392.0 0.002551 308.63751 386.56412 413.0 0.002421 308.05127 388.80685 405.0 0.002469 307.46359 391.25150 430.0 0.002326 306.87463 393.91705 381.0 0.002625 306.28436 396.69177 394.0 0.002538 305.69287 399.86563 409.0 0.002445 305.10007 403.33102 429.0 0.002331 304.50601 407.11792 445.0 0.002247 303.91074 411.19458 393.0 0.002545 303.31427 415.73083 407.0 0.002457 302.71658 420.70404 373.0 0.002681 302.11771 421.20975 414.0 0.002415 301.51767 427.25464 465.0 0.002151 300.91653 433.90829 411.0 0.002433 300.31424 441.24615 394.0 0.002538 299.71078 446.90439 460.0 0.002174 299.10629 455.90851 458.0 0.002183 298.50073 465.90573 427.0 0.002342 297.89407 477.03622 508.0 0.001969 297.28638 489.46570 460.0 0.002174 296.67764 503.39105 494.0 0.002024 296.06790 519.04730 520.0 0.001923 295.45724 536.71716 518.0 0.001931 294.84552 556.74249 552.0 0.001812 294.23285 579.54095 546.0 0.001832 293.61926 605.62708 570.0 0.001754 293.00479 635.64319 624.0 0.001603 292.38934 670.40656 630.0 0.001587 291.77298 710.98346 708.0 0.001412 291.15579 758.81061 722.0 0.001385 290.53778 815.89441 820.0 0.001220 289.91888 885.12506 918.0 0.001089 289.29913 970.74353 1106.0 0.000904 288.67859 1078.96619 1185.0 0.000844 288.05731 1218.71045 1397.0 0.000716 287.43524 1402.26245 1610.0 0.000621 286.81238 1645.69678 1995.0 0.000501 286.18878 1968.23511 2343.0 0.000427 285.56448 2391.34766 2821.0 0.000354 284.93948 2935.55835 3429.0 0.0002916 284.31375 3615.05054 4331.0 0.0002309 283.68738 4427.10547 5181.0 0.0001930 283.06036 5332.42480 6041.0 0.0001655 282.43268 6229.62305 6854.0 0.0001459 281.80438 6952.21875 7422.0 0.0001347 281.17545 7338.71143 7782.0 0.0001285 280.54596 7344.66553 7708.0 0.0001297 279.91586 7050.42725 7146.0 0.0001399 279.28525 6549.63916 6563.0 0.0001524 278.65417 5889.44873 5530.0 0.0001808 278.02249 5116.61426 4622.0 0.0002164 277.39026 4312.94678 3749.0 0.0002667 276.75757 3562.88940 2960.0 0.0003378 276.12439 2916.81396 2237.0 0.000447 275.49078 2388.93970 1728.0 0.000579 274.85672 1971.84924 1349.0 0.000741 274.22220 1649.06934 1129.0 0.000886 273.58743 1402.07495 943.0 0.001060 272.95215 1213.58594 785.0 0.001274 272.31647 1068.95325 752.0 0.001330 271.68045 956.55121 660.0 0.001515 271.04407 867.62347 644.0 0.001553 270.40738 795.83936 622.0 0.001608 269.77036 736.74957 535.0 0.001869 269.13306 687.26617 535.0 0.001869 268.49561 645.23590 551.0 0.001815 267.85776 609.12860 525.0 0.001905 267.21970 577.82422 485.0 0.002062 266.58136 550.47711 468.0 0.002137 265.94284 526.43024 471.0 0.002123 265.30411 505.16199 434.0 0.002304 264.66519 486.25119 427.0 0.002342 264.02612 469.35397 396.0 0.002525 263.38690 454.18652 424.0 0.002358 262.74765 440.51349 419.0 0.002387 262.10822 428.13766 335.0 0.002985 261.46863 416.89331 373.0 0.002681 260.82895 406.64011 394.0 0.002538 260.18924 397.25876 359.0 0.002786 259.54944 388.64767 399.0 0.002506 258.90964 380.71906 361.0 0.002770 258.26978 373.39758 327.0 0.003058 257.63004 366.61792 366.0 0.002732 256.99020 360.32327 377.0 0.002653 256.35040 354.46384 341.0 0.002933 255.71060 348.99658 370.0 0.002703 255.07089 343.88315 318.0 0.003145 254.43121 339.09000 368.0 0.002717 253.79166 334.58749 294.0 0.003401 253.15221 330.34921 314.0 0.003185 252.51297 326.35181 298.0 0.003356 251.87373 322.57425 308.0 0.003247 251.23468 318.99799 297.0 0.003367 250.59575 315.60629 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53.61890 67.21279 60.0 0.01667 53.60272 67.20164 83.0 0.01205 53.58642 67.20629 58.0 0.01724 53.57002 67.21950 61.0 0.01639 53.55354 67.23353 86.0 0.01163 53.53699 67.24084 81.0 0.01235 53.52038 67.23513 44.0 0.02273 53.50373 67.21239 58.0 0.01724 53.48704 67.17162 71.0 0.01408 53.47033 67.11525 60.0 0.01667 53.45363 67.04865 55.0 0.01818 53.43692 66.97881 56.0 0.01786 53.42025 66.91264 63.0 0.01587 53.40362 66.85593 60.0 0.01667 53.38704 66.81304 61.0 0.01639 53.37052 66.78683 45.0 0.02222 53.35409 66.77887 58.0 0.01724 53.33776 66.79010 55.0 0.01818 53.32155 66.82082 52.0 0.01923 53.30547 66.87092 64.0 0.01563 53.28952 66.94025 54.0 0.01852 53.27375 67.02835 71.0 0.01408 53.25815 67.13486 87.0 0.01149 53.24275 67.25940 34.0 0.02941 53.22757 67.40160 70.0 0.01429 53.21261 67.56124 53.0 0.01887 53.19790 67.73823 54.0 0.01852 53.18345 67.93250 92.0 0.01087 53.16929 68.14433 66.0 0.01515 53.15542 68.37383 53.0 0.01887 53.14188 68.62157 75.0 0.01333 53.12867 68.88808 81.0 0.01235 53.11582 69.17416 96.0 0.01042 53.10335 69.48070 65.0 0.01538 53.09126 69.80662 64.0 0.01563 53.07959 70.15747 56.0 0.01786 53.06836 70.53260 74.0 0.01351 53.05757 70.93375 54.0 0.01852 53.04726 71.36290 63.0 0.01587 53.03744 71.82241 89.0 0.01124 53.02813 72.31503 70.0 0.01429 53.01936 72.84413 72.0 0.01389 53.01115 73.41367 65.0 0.01538 53.00351 74.02837 116.0 0.00862 52.99646 74.69405 76.0 0.01316 52.99004 75.41744 68.0 0.01471 52.98426 76.20667 89.0 0.01124 52.97915 77.07122 86.0 0.01163 52.97471 78.02186 78.0 0.01282 52.97099 79.07078 111.0 0.00901 52.96800 80.22235 113.0 0.00885 52.96576 81.50855 77.0 0.01299 52.96431 82.93479 99.0 0.01010 52.96365 84.51514 92.0 0.01087 52.96382 86.26225 94.0 0.01064 52.96484 88.18618 116.0 0.00862 52.96674 90.29252 128.0 0.00781 52.96954 92.58012 106.0 0.00943 52.97325 95.03584 124.0 0.00806 52.97792 97.63174 76.0 0.01316 52.98357 100.31907 137.0 0.00730 52.99021 103.02776 111.0 0.00901 52.99788 105.67374 136.0 0.00735 53.00660 108.17986 105.0 0.00952 53.01641 110.50534 119.0 0.00840 53.02731 112.67039 111.0 0.00901 53.03935 114.76080 140.0 0.00714 53.05256 116.90991 135.0 0.00741 53.06694 119.27180 94.0 0.01064 53.08254 122.00112 155.0 0.00645 53.09940 125.24654 148.0 0.00676 53.11751 129.15417 157.0 0.00637 53.13693 133.87737 167.0 0.00599 53.15768 139.58665 184.0 0.00543 53.17978 146.47789 176.0 0.00568 53.20328 154.78000 157.0 0.00637 53.22819 164.75826 186.0 0.00538 53.25455 176.71304 193.0 0.00518 53.28238 190.97505 185.0 0.00541 53.31173 207.89461 203.0 0.00493 53.34261 227.82596 248.0 0.00403 53.37506 251.10841 262.0 0.00382 53.40911 278.04657 304.0 0.003289 53.44479 308.88498 284.0 0.00352 53.48214 343.76984 364.0 0.002747 53.52117 382.67935 402.0 0.002488 53.56196 425.30908 437.0 0.002288 53.60448 470.90540 516.0 0.001938 53.64882 518.05511 495.0 0.002020 53.69496 564.48407 552.0 0.001812 53.74298 606.97632 585.0 0.001709 53.79288 641.61267 619.0 0.001616 53.84471 664.48383 612.0 0.001634 53.89851 672.79279 600.0 0.001667 53.95430 665.86438 597.0 0.001675 54.01213 645.44830 575.0 0.001739 54.07202 615.11017 547.0 0.001828 54.13402 579.11664 493.0 0.002028 54.19814 541.43994 473.0 0.002114 54.26443 505.22519 447.0 0.002237 54.33296 472.68549 447.0 0.002237 54.40371 445.23157 451.0 0.002217 54.47677 423.66257 428.0 0.002336 54.55212 408.32813 455.0 0.002198 54.62986 399.23480 397.0 0.002519 54.70997 396.09760 432.0 0.002315 54.79254 398.34219 401.0 0.002494 54.87754 405.06558 490.0 0.002041 54.96506 414.97113 422.0 0.002370 55.05516 426.31973 492.0 0.002033 55.14780 436.97720 456.0 0.002193 55.24312 444.65530 510.0 0.001961 55.34106 447.38306 454.0 0.002203 55.44175 444.06793 444.0 0.002252 55.54515 434.85446 446.0 0.002242 55.65136 421.04730 373.0 0.002681 55.76038 404.64957 398.0 0.002513 55.87226 387.80334 377.0 0.002653 55.98708 372.38919 367.0 0.002725 56.10482 359.85828 379.0 0.002639 56.22559 351.22849 364.0 0.002747 56.34936 347.14761 346.0 0.002890 56.47625 347.95343 371.0 0.002695 56.60622 353.70001 401.0 0.002494 56.73933 364.13678 421.0 0.002375 56.87572 378.63306 430.0 0.002326 57.01530 396.05136 385.0 0.002597 57.15823 414.60498 442.0 0.002262 57.30444 431.80222 459.0 0.002179 57.45409 444.65659 375.0 0.002667 57.60712 450.30609 413.0 0.002421 57.76367 446.92303 387.0 0.002584 57.92368 434.42184 381.0 0.002625 58.08725 414.45966 368.0 0.002717 58.25449 389.72769 367.0 0.002725 58.42533 363.04941 333.0 0.003003 58.59993 336.76944 309.0 0.003236 58.77822 312.55414 280.0 0.00357 58.96037 291.45663 309.0 0.003236 59.14628 274.07037 342.0 0.002924 59.33617 260.67081 252.0 0.00397 59.52991 251.31345 263.0 0.00380 59.72764 245.89023 284.0 0.00352 59.92948 244.15265 273.0 0.00366 60.13532 245.70477 266.0 0.00376 60.34537 249.96863 268.0 0.00373 60.55952 256.12357 246.0 0.00407 60.77799 263.04391 330.0 0.003030 61.00065 269.29269 289.0 0.003460 61.22765 273.26443 267.0 0.00375 61.45910 273.52795 263.0 0.00380 61.69490 269.27124 259.0 0.00386 61.93526 260.58511 199.0 0.00503 62.18008 248.37415 204.0 0.00490 62.42956 233.96078 207.0 0.00483 62.68358 218.65279 205.0 0.00488 62.94239 203.48367 228.0 0.00439 63.20583 189.14624 198.0 0.00505 63.47407 176.04140 168.0 0.00595 63.74726 164.35745 182.0 0.00549 64.02523 154.14055 157.0 0.00637 64.30826 145.34654 137.0 0.00730 64.59618 137.87387 121.0 0.00826 64.88928 131.58745 109.0 0.00917 65.18736 126.33437 141.0 0.00709 65.49073 121.95766 103.0 0.00971 65.79920 118.30627 114.0 0.00877 66.11294 115.24468 126.0 0.00794 66.43213 112.65889 107.0 0.00935 66.75658 110.45803 123.0 0.00813 67.08659 108.57433 125.0 0.00800 67.42197 106.95748 93.0 0.01075 67.76304 105.57108 134.0 0.00746 68.10957 104.38729 121.0 0.00826 68.46176 103.38477 93.0 0.01075 68.81982 102.54627 98.0 0.01020 69.18351 101.85710 95.0 0.01053 69.55317 101.30510 94.0 0.01064 69.92858 100.87946 73.0 0.01370 70.31009 100.57075 117.0 0.00855 70.69745 100.36974 93.0 0.01075 71.09103 100.26793 116.0 . . . _pd_meas_number_of_points 5001 _pd_proc_number_of_points 5001 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 0 1 1 1 o 3795.650 3302.013 180.00 5.13461 0 1 1 2 o 3672.077 3302.013 180.00 5.13461 0 1 3 1 o 6692.683 6453.264 180.00 3.38466 0 1 3 2 o 6520.327 6453.264 180.00 3.38466 1 1 2 1 o 193936.33 192195.06 180.00 3.36717 1 1 2 2 o 195909.61 192195.06 180.00 3.36717 0 0 4 1 o 155362.22 147873.63 180.00 3.18268 0 0 4 2 o 154861.67 147873.63 180.00 3.18268 0 2 0 1 o 146140.81 145883.20 180.00 2.80563 0 2 0 2 o 146439.53 145883.20 180.00 2.80563 0 2 2 1 o 1527.856 2586.035 180.00 2.56731 0 2 2 2 o 1570.755 2586.035 180.00 2.56731 1 1 4 1 o 3073.094 2746.970 180.00 2.48267 1 1 4 2 o 3075.217 2746.970 180.00 2.48267 1 2 1 1 o 6604.597 6487.829 180.00 2.46205 2 1 1 1 o 65.696 54.555 0.00 2.46205 2 1 1 2 o 50.680 54.555 0.00 2.46205 1 2 1 2 o 6447.217 6487.829 180.00 2.46205 0 1 5 1 o 140.772 159.458 0.00 2.31861 0 1 5 2 o 161.970 159.458 0.00 2.31861 2 1 3 1 o 2767.714 2411.715 180.00 2.16002 1 2 3 1 o 93.646 14.379 180.00 2.16002 2 1 3 2 o 2702.078 2411.715 180.00 2.16002 1 2 3 2 o 79.032 14.379 180.00 2.16002 0 2 4 1 o 159438.17 158257.67 0.00 2.10462 0 2 4 2 o 154416.42 158257.67 0.00 2.10462 2 2 0 1 o 130580.00 127554.59 180.00 1.98388 2 2 0 2 o 126699.80 127554.59 180.00 1.98388 2 2 2 1 o 2.336 2.412 0.00 1.89402 1 1 6 1 o 132347.16 133941.91 0.00 1.87106 2 2 2 2 o 2.056 2.412 0.00 1.89402 1 1 6 2 o 128822.28 133941.91 0.00 1.87106 0 3 1 1 o 1611.414 1859.169 0.00 1.85055 0 3 1 2 o 1624.346 1859.169 0.00 1.85055 1 2 5 1 o 4161.087 4248.287 0.00 1.78727 2 1 5 1 o 5888.649 6020.355 0.00 1.78727 2 1 5 2 o 5822.822 6020.355 0.00 1.78727 1 2 5 2 o 4117.504 4248.287 0.00 1.78727 0 1 7 1 o 483.122 470.764 0.00 1.73007 0 1 7 2 o 475.175 470.764 0.00 1.73007 0 3 3 1 o 1168.138 1171.758 0.00 1.71154 3 1 2 1 o 105231.67 105032.48 180.00 1.70926 1 3 2 1 o 141196.45 140924.38 0.00 1.70926 0 2 6 1 o 16.178 16.191 0.00 1.69233 0 3 3 2 o 1173.140 1171.758 0.00 1.71154 1 3 2 2 o 140811.47 140924.38 0.00 1.70926 3 1 2 2 o 104949.80 105032.48 180.00 1.70926 0 2 6 2 o 16.404 16.191 0.00 1.69233 2 2 4 1 o 125865.63 124429.09 0.00 1.68358 2 2 4 2 o 124470.48 124429.09 0.00 1.68358 0 0 8 1 o 83366.24 89995.83 0.00 1.59134 0 0 8 2 o 83532.05 89995.83 0.00 1.59134 1 3 4 1 o 56.337 44.480 0.00 1.54983 3 1 4 1 o 79.930 63.108 180.00 1.54983 3 1 4 2 o 77.429 63.108 180.00 1.54983 1 3 4 2 o 54.575 44.480 0.00 1.54983 3 2 1 1 o 471.435 435.482 180.00 1.54478 2 3 1 1 o 6175.101 5219.968 0.00 1.54478 2 3 1 2 o 6468.824 5219.968 0.00 1.54478 3 2 1 2 o 482.491 435.482 180.00 1.54478 0 3 5 1 o 3980.152 2852.921 180.00 1.50740 0 3 5 2 o 3850.206 2852.921 180.00 1.50740 1 1 8 1 o 706.232 643.249 180.00 1.47698 1 1 8 2 o 676.056 643.249 180.00 1.47698 2 1 7 1 o 5050.151 5021.594 0.00 1.47260 1 2 7 1 o 2639.187 2626.167 180.00 1.47260 2 1 7 2 o 4745.500 5021.594 0.00 1.47260 1 2 7 2 o 2500.272 2626.167 180.00 1.47260 2 3 3 1 o 1078.215 1062.642 0.00 1.46112 3 2 3 1 o 4561.721 4464.288 0.00 1.46112 2 2 6 1 o 0.025 0.018 180.00 1.44912 2 3 3 2 o 1080.251 1062.642 0.00 1.46112 3 2 3 2 o 4574.456 4464.288 0.00 1.46112 2 2 6 2 o 0.025 0.018 180.00 1.44912 0 4 0 1 o 101179.30 97543.73 0.00 1.40281 0 4 0 2 o 100805.00 97543.73 0.00 1.40281 0 2 8 1 o 106176.82 101073.84 180.00 1.38419 0 2 8 2 o 105753.35 101073.84 180.00 1.38419 0 1 9 1 o 2637.841 2650.377 180.00 1.37161 0 1 9 2 o 2639.596 2650.377 180.00 1.37161 0 4 2 1 o 1386.318 1392.932 180.00 1.36994 0 4 2 2 o 1383.029 1392.932 180.00 1.36994 1 3 6 1 o 71477.00 71424.34 180.00 1.36117 3 1 6 1 o 113931.73 113845.16 0.00 1.36117 3 1 6 2 o 113371.92 113845.16 0.00 1.36117 1 3 6 2 o 71136.58 71424.34 180.00 1.36117 1 4 1 1 o 3052.436 3043.588 0.00 1.35322 4 1 1 1 o 1256.101 1253.272 180.00 1.35322 4 1 1 2 o 1270.118 1253.272 180.00 1.35322 1 4 1 2 o 3096.300 3043.588 0.00 1.35322 2 3 5 1 o 620.252 739.960 180.00 1.32788 3 2 5 1 o 917.116 1134.163 0.00 1.32788 3 2 5 2 o 984.040 1134.163 0.00 1.32788 2 3 5 2 o 657.163 739.960 180.00 1.32788 0 3 7 1 o 2308.574 2216.328 180.00 1.30391 0 3 7 2 o 2279.978 2216.328 180.00 1.30391 1 4 3 1 o 1961.577 1947.630 180.00 1.29592 4 1 3 1 o 3429.004 3401.085 180.00 1.29592 4 1 3 2 o 3411.730 3401.085 180.00 1.29592 1 4 3 2 o 1952.948 1947.630 180.00 1.29592 3 3 2 1 o 85564.55 85133.29 0.00 1.29493 0 4 4 1 o 84453.34 83615.88 180.00 1.28365 3 3 2 2 o 86426.77 85133.29 0.00 1.29493 0 4 4 2 o 86338.62 83615.88 180.00 1.28365 2 4 0 1 o 92261.80 94036.55 0.00 1.25471 4 2 0 1 o 93811.79 95618.29 180.00 1.25471 4 2 0 2 o 95580.91 95618.29 180.00 1.25471 2 4 0 2 o 93999.88 94036.55 0.00 1.25471 2 2 8 1 o 87893.34 83166.27 180.00 1.24133 1 2 9 1 o 174.020 166.583 180.00 1.23224 2 1 9 1 o 2061.457 1908.117 180.00 1.23224 2 2 8 2 o 90254.05 83166.27 180.00 1.24133 1 2 9 2 o 171.676 166.583 180.00 1.23224 2 1 9 2 o 2013.127 1908.117 180.00 1.23224 4 2 2 1 o 121.836 106.228 0.00 1.23103 2 4 2 1 o 154.697 134.879 0.00 1.23103 2 4 2 2 o 141.541 134.879 0.00 1.23103 4 2 2 2 o 111.475 106.228 0.00 1.23103 1 1 10 1 o 74639.41 76704.54 180.00 1.21220 1 1 10 2 o 78567.52 76704.54 180.00 1.21220 3 3 4 1 o 814.050 1020.341 180.00 1.22133 3 3 4 2 o 977.409 1020.341 180.00 1.22133 1 4 5 1 o 453.295 438.811 180.00 1.20023 4 1 5 1 o 536.804 518.463 0.00 1.20023 1 4 5 2 o 436.090 438.811 180.00 1.20023 4 1 5 2 o 515.018 518.463 0.00 1.20023 1 3 8 1 o 18.965 15.339 0.00 1.18471 3 1 8 1 o 26.908 21.763 180.00 1.18471 3 2 7 1 o 1470.370 1242.936 180.00 1.18245 2 3 7 1 o 575.353 509.862 180.00 1.18245 3 1 8 2 o 29.578 21.763 180.00 1.18471 1 3 8 2 o 20.847 15.339 0.00 1.18471 2 3 7 2 o 592.153 509.862 180.00 1.18245 3 2 7 2 o 1528.710 1242.936 180.00 1.18245 0 2 10 1 o 558.792 436.819 0.00 1.15931 0 2 10 2 o 531.749 436.819 0.00 1.15931 0 4 6 1 o 15.096 12.874 0.00 1.17018 0 4 6 2 o 13.972 12.874 0.00 1.17018 2 4 4 1 o 72141.27 67486.17 180.00 1.16728 4 2 4 1 o 71581.18 66964.64 0.00 1.16728 4 2 4 2 o 73280.39 66964.64 0.00 1.16728 2 4 4 2 o 73854.70 67486.17 180.00 1.16728 0 1 11 1 o 1154.916 1261.052 180.00 1.13348 0 1 11 2 o 1255.086 1261.052 180.00 1.13348 0 3 9 1 o 897.820 891.598 0.00 1.12822 0 3 9 2 o 916.176 891.598 0.00 1.12822 0 5 1 1 o 858.308 820.845 180.00 1.11792 0 5 1 2 o 845.468 820.845 180.00 1.11792 4 3 1 1 o 1652.897 1561.284 0.00 1.11792 3 4 1 1 o 604.395 580.786 0.00 1.11792 3 3 6 1 o 65778.78 67323.23 180.00 1.12239 4 3 1 2 o 1620.657 1561.284 0.00 1.11792 3 4 1 2 o 596.087 580.786 0.00 1.11792 3 3 6 2 o 68370.70 67323.23 180.00 1.12239 0 5 3 1 o 498.291 493.478 180.00 1.08495 1 5 2 1 o 60392.45 59213.14 180.00 1.08437 5 1 2 1 o 67455.03 66127.14 180.00 1.08437 1 4 7 1 o 379.090 369.196 0.00 1.08963 4 1 7 1 o 585.940 567.763 0.00 1.08963 0 5 3 2 o 507.870 493.478 180.00 1.08495 5 1 2 2 o 71949.10 66127.14 180.00 1.08437 1 5 2 2 o 64383.78 59213.14 180.00 1.08437 4 1 7 2 o 578.418 567.763 0.00 1.08963 1 4 7 2 o 374.996 369.196 0.00 1.08963 0 0 12 1 o 72658.98 76063.09 180.00 1.06089 2 2 10 1 o 0.652 0.578 180.00 1.07144 0 0 12 2 o 78900.63 76063.09 180.00 1.06089 2 4 6 1 o 1.640 1.339 180.00 1.08001 4 2 6 1 o 1.292 1.054 180.00 1.08001 2 2 10 2 o 0.511 0.578 180.00 1.07144 3 4 3 1 o 1108.752 1095.823 180.00 1.08495 4 3 3 1 o 596.837 591.360 0.00 1.08495 4 2 6 2 o 1.286 1.054 180.00 1.08001 2 4 6 2 o 1.633 1.339 180.00 1.08001 3 4 3 2 o 1138.633 1095.823 180.00 1.08495 4 3 3 2 o 609.496 591.360 0.00 1.08495 2 1 11 1 o 273.912 269.197 180.00 1.05095 1 2 11 1 o 2219.510 2141.457 0.00 1.05095 2 1 11 2 o 283.593 269.197 180.00 1.05095 1 2 11 2 o 2379.806 2141.457 0.00 1.05095 0 4 8 1 o 59870.90 58652.92 0.00 1.05231 3 2 9 1 o 2662.500 2298.964 180.00 1.04676 2 3 9 1 o 606.419 552.576 0.00 1.04676 0 4 8 2 o 63678.66 58652.92 0.00 1.05231 2 3 9 2 o 628.439 552.576 0.00 1.04676 3 2 9 2 o 2811.176 2298.964 180.00 1.04676 3 1 10 1 o 55744.46 53507.77 180.00 1.03439 1 3 10 1 o 63598.27 61021.97 0.00 1.03439 3 1 10 2 o 60181.24 53507.77 180.00 1.03439 1 3 10 2 o 68708.80 61021.97 0.00 1.03439 1 1 12 1 o 17.923 14.292 0.00 1.02489 1 5 4 1 o 51.582 44.821 180.00 1.04004 5 1 4 1 o 28.127 24.441 180.00 1.04004 2 5 1 1 o 487.979 468.462 180.00 1.03851 5 2 1 1 o 2657.494 2475.031 180.00 1.03851 1 1 12 2 o 16.013 14.292 0.00 1.02489 5 1 4 2 o 26.395 24.441 180.00 1.04004 1 5 4 2 o 48.404 44.821 180.00 1.04004 5 2 1 2 o 2535.703 2475.031 180.00 1.03851 2 5 1 2 o 474.952 468.462 180.00 1.03851 0 5 5 1 o 2450.673 2112.339 0.00 1.02692 0 5 5 2 o 2432.300 2112.339 0.00 1.02692 3 4 5 1 o 1786.917 1558.350 180.00 1.02692 4 3 5 1 o 1451.843 1275.791 180.00 1.02692 4 3 5 2 o 1450.360 1275.791 180.00 1.02692 3 4 5 2 o 1784.989 1558.350 180.00 1.02692 3 3 8 1 o 605.799 438.055 180.00 1.01715 3 3 8 2 o 435.374 438.055 180.00 1.01715 5 2 3 1 o 973.165 1037.197 0.00 1.01192 2 5 3 1 o 2402.927 2612.196 180.00 1.01192 0 2 12 1 o 47267.63 47590.74 0.00 0.99232 5 2 3 2 o 993.066 1037.197 0.00 1.01192 2 5 3 2 o 2467.967 2612.196 180.00 1.01192 0 2 12 2 o 49084.31 47590.74 0.00 0.99232 0 3 11 1 o 940.510 907.245 0.00 0.98417 0 3 11 2 o 993.064 907.245 0.00 0.98417 4 4 0 1 o 41414.66 41473.36 0.00 0.99194 4 2 8 1 o 49028.22 46969.72 180.00 0.98529 2 4 8 1 o 49517.32 47436.75 0.00 0.98529 4 4 0 2 o 43068.00 41473.36 0.00 0.99194 4 1 9 1 o 1980.701 1718.893 180.00 0.98072 1 4 9 1 o 1063.210 944.061 0.00 0.98072 2 4 8 2 o 52431.54 47436.75 0.00 0.98529 4 2 8 2 o 51911.47 46969.72 180.00 0.98529 0 1 13 1 o 1097.678 1160.964 0.00 0.96470 4 1 9 2 o 1819.402 1718.893 180.00 0.98072 1 4 9 2 o 989.803 944.061 0.00 0.98072 0 1 13 2 o 1047.469 1160.964 0.00 0.96470 5 1 6 1 o 46891.84 45908.38 0.00 0.97688 1 5 6 1 o 56999.70 55786.38 0.00 0.97688 4 4 2 1 o 0.398 0.315 0.00 0.98011 1 5 6 2 o 61108.64 55786.38 0.00 0.97688 5 1 6 2 o 50222.43 45908.38 0.00 0.97688 4 4 2 2 o 0.329 0.315 0.00 0.98011 5 2 5 1 o 195.623 200.492 0.00 0.96435 2 5 5 1 o 334.753 344.224 0.00 0.96435 2 5 5 2 o 316.305 344.224 0.00 0.96435 5 2 5 2 o 186.138 200.492 0.00 0.96435 0 5 7 2 o 1705.044 1704.062 0.00 0.95505 3 4 7 1 o 1515.960 1371.307 0.00 0.95505 4 3 7 1 o 1075.280 982.259 180.00 0.95505 0 5 7 1 o 1892.059 1704.062 0.00 0.95505 4 3 7 2 o 980.904 982.259 180.00 0.95505 3 4 7 2 o 1369.201 1371.307 0.00 0.95505 3 5 2 1 o 44290.19 45361.13 180.00 0.95151 5 3 2 1 o 48535.57 49717.86 0.00 0.95151 0 4 10 1 o 552.420 525.048 0.00 0.94274 5 3 2 2 o 51363.70 49717.86 0.00 0.95151 3 5 2 2 o 46851.95 45361.13 180.00 0.95151 4 4 4 1 o 51977.76 51525.95 180.00 0.94701 4 4 4 2 o 53141.26 51525.95 180.00 0.94701 _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 0.943 _reflns_d_resolution_low 5.135 data_PR_2%_publ _database_code_depnum_ccdc_archive 'CCDC 873871' #TrackingRef '- (Ba0.98Pr0.02)WO4-Revised.cif' _pd_block_id 2012-03-26T17:38|PR_2%|Rigaku _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2012-03-26T17:38 _audit_author_name L.S.Cavalcanteetal _audit_update_record ; 2012-03-26T17:38 Initial CIF as created by GSAS2CIF ; _publ_section_title_footnote ; 'Structuralrefinement,growth process,photoluminescence' ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ontheglasssupport _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 1 _pd_prep_pressure 100 _pd_prep_temperature 298 _pd_char_colour white _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.001 _computing_structure_refinement GSAS _refine_ls_number_parameters 33 _refine_ls_goodness_of_fit_all 2.00 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology irregular _chemical_name_systematic ; ? ; _chemical_name_common bariumpraseodymiumtungstate _chemical_formula_moiety 'Ba0.976 Pr0.024 O4 W1' _chemical_formula_structural 'Ba0.976 Pr0.024 (WO4)' _chemical_formula_analytical 'Ba0.976 Pr0.024 W O4' _chemical_melting_point 1761 _chemical_compound_source Scheelite _symmetry_space_group_name_Hall '-I 4ad' _exptl_crystal_F_000 276 _exptl_crystal_density_diffrn 6.397 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _cell_measurement_temperature 298 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution GSAS #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/BaWO4_Pr/Pr_2%_nova/BaWO4_EntryWithCollCode155511.txt' _cell_length_a 5.61140(7) _cell_length_b 5.6114 _cell_length_c 12.7288(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 400.802(14) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 # 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 Ba Ba1 0.0 0.25 0.625 0.97616 Uiso 0.01042 4 W W1 0.0 0.25 0.125 1.0 Uiso 0.01 4 O O1 0.23923 0.12208 0.05307 1.0 Uiso 0.0125 16 Pr PR1 0.0 0.25 0.625 0.02256 Uiso 0.0125 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ba0.976 O4 Pr0.024 W1' _chemical_formula_weight 385.08 _cell_formula_units_Z 4 # 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 Ba1 W1 3.96786(5) . 3_455 N Ba1 W1 3.96786(5) . 3_465 N Ba1 W1 3.96786(5) . 3_555 N Ba1 W1 3.96786(5) . 3_565 N Ba1 O1 2.79179(6) . 4_455 N W1 Ba1 3.96786(5) . 3_454 N W1 Ba1 3.96786(5) . 3_464 N W1 Ba1 3.96786(5) . 3_554 N W1 Ba1 3.96786(5) . 3_564 N O1 Ba1 2.79179(6) . 2_554 N O1 Ba1 2.708990(30) . 3_554 N O1 W1 1.776400(20) . 1_555 N O1 PR1 2.79179(6) . 2_554 N O1 PR1 2.708990(30) . 3_554 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 Ba1 Ba1 O1 127.64250(20) 2_455 . 3_555 N Ba1 Ba1 O1 38.8279(8) 2_455 . 4_455 N Ba1 Ba1 O1 104.8449(13) 2_455 . -2_555 N Ba1 Ba1 O1 84.0464(11) 2_455 . 101_455 N Ba1 Ba1 O1 40.2516 2_455 . -104_445 N Ba1 Ba1 O1 84.0464(11) 2_555 . 3_555 N Ba1 Ba1 O1 40.2516 2_555 . -2_555 N Ba1 Ba1 O1 127.64250(20) 2_555 . 101_455 N Ba1 Ba1 O1 104.8449(13) 2_555 . -104_445 N Ba1 Ba1 O1 40.2516 4_444 . 3_555 N Ba1 Ba1 O1 127.64250(20) 4_444 . -2_555 N Ba1 Ba1 O1 104.8449(13) 4_444 . 101_455 N Ba1 Ba1 O1 84.0464(11) 4_444 . -104_445 N Ba1 Ba1 O1 104.8449(13) 4_454 . 3_555 N Ba1 Ba1 O1 84.0464(11) 4_454 . -2_555 N Ba1 Ba1 O1 40.2516 4_454 . 101_455 N Ba1 Ba1 O1 127.64250(20) 4_454 . -104_445 N O1 Ba1 O1 96.5588(4) 3_555 . -2_555 N O1 Ba1 O1 140.4937(12) 3_555 . 101_455 N O1 Ba1 O1 96.5588(4) 3_555 . -104_445 N O1 Ba1 O1 96.5588(4) -2_555 . 101_455 N O1 Ba1 O1 140.4937(12) -2_555 . -104_445 N O1 Ba1 O1 96.5588(4) 101_455 . -104_445 N Ba1 O1 Ba1 100.9205(8) 2_554 . 3_554 N Ba1 O1 W1 135.2866(5) 2_554 . 1_555 N Ba1 O1 PR1 100.9205(8) 2_554 . 3_554 N Ba1 O1 W1 123.0551(12) 3_554 . 1_555 N Ba1 O1 PR1 0.0 3_554 . 3_554 N W1 O1 PR1 123.0551(12) 1_555 . 3_554 N O1 PR1 O1 96.5588(4) 3_555 . -2_555 N O1 PR1 O1 140.4937(12) 3_555 . 101_455 N O1 PR1 O1 96.5588(4) 3_555 . -104_445 N O1 PR1 O1 96.5588(4) -2_555 . 101_455 N O1 PR1 O1 140.4937(12) -2_555 . -104_445 N O1 PR1 O1 96.5588(4) 101_455 . -104_445 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 298 _diffrn_source Cu _diffrn_source_target Cu _diffrn_source_type Copper _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_detector scintillation _diffrn_detector_type scintillation _pd_meas_scan_method disp _pd_meas_special_details ; ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection Jade _computing_data_reduction Jade # 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 Jade # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator Cu # 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 reflection _pd_spec_shape 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 Ba 3.905 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363 51.7460 3.02902 International_Tables_Vol_C W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412 11.1972 1.01074 International_Tables_Vol_C O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 International_Tables_Vol_C Pr 0.09 0.000 0.000 22.0440 2.77393 19.6697 0.22209 12.3856 16.7669 2.82428 143.644 2.05830 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 CuK\a 1 1.544300 0.500 CuK\a 2 _refine_ls_R_factor_all 0.0804 _refine_ls_wR_factor_gt 0.1064 _refine_ls_R_factor_gt 0.0532 _refine_ls_R_Fsqd_factor 0.04538 _refine_ls_goodness_of_fit_ref 1.32 _pd_proc_ls_background_function ; GSAS Background function number 1 with 19 terms. Shifted Chebyshev function of 1st kind 1: 204.475 2: -189.618 3: 2.95909 4: 48.0774 5: -12.5537 6: -17.6320 7: 38.8046 8: -57.4589 9: 46.8834 10: -7.12715 11: -41.0772 12: 57.3668 13: -27.4259 14: -11.7376 15: 29.0910 16: -17.8827 17: -5.90334 18: 12.9807 19: -13.1046 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 3 Surface roughness abs. correction (Suortti) Terms = 0.10000E-02 0.43974E-01 Correction is refined. ; _exptl_absorpt_correction_T_min 0.77960 _exptl_absorpt_correction_T_max 0.99290 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.047 Frac 0.500 h= 0.000 k= 1.000 l= 3.000 AXIS 2 Ratio= 0.986 Frac 0.500 h= 1.000 k= 1.000 l= 2.000 Prefered orientation correction range: Min= 0.51819, Max= 1.69544 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 17 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) = 0.000 #2(GV) = 3.554 #3(GW) = 4.953 #4(GP) = 0.000 #5(LX) = 16.168 #6(ptec) = -2.23 #7(trns) = 0.00 #8(shft) = -11.6657 #9(sfec) = 0.00 #10(S/L) = 0.0253 #11(H/L) = 0.0209 #12(eta) = 0.7500 #13(S400 ) = 6.8E-02 #14(S004 ) = 3.2E-02 #15(S220 ) = 1.9E-02 #16(S202 ) = -3.0E-02 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00030 _pd_proc_info_datetime 2012-03-26T17:38:24 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 110.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 10.0 _pd_proc_2theta_range_max 110.0 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 369.0 0.002710 405.17981 405.20816 393.0 0.002545 407.13028 407.15762 416.0 0.002404 408.98322 409.00949 430.0 0.002326 410.74112 410.76651 437.0 0.002288 412.40616 412.43060 432.0 0.002315 413.98080 414.00427 423.0 0.002364 415.46707 415.48972 440.0 0.002273 416.86737 416.88913 414.0 0.002415 418.18369 418.20462 391.0 0.002558 419.41827 419.43835 415.0 0.002410 420.57309 420.59238 426.0 0.002347 421.65027 421.66879 424.0 0.002358 422.65170 422.66940 440.0 0.002273 423.57950 423.59650 454.0 0.002203 424.43542 424.45163 445.0 0.002247 425.22153 425.23712 467.0 0.002141 425.93948 425.95441 431.0 0.002320 426.59128 426.60541 474.0 0.002110 427.17859 427.19217 424.0 0.002358 427.70319 427.71616 477.0 0.002096 428.16678 428.17914 407.0 0.002457 428.57111 428.58282 461.0 0.002169 428.91769 428.92880 426.0 0.002347 429.20828 429.21890 413.0 0.002421 429.44437 429.45447 434.0 0.002304 429.62753 429.63705 422.0 0.002370 429.75934 429.76834 423.0 0.002364 429.84119 429.84976 382.0 0.002618 429.87457 429.88263 393.0 0.002545 429.86096 429.86853 442.0 0.002262 429.80170 429.80890 420.0 0.002381 429.69821 429.70496 411.0 0.002433 429.55179 429.55807 419.0 0.002387 429.36380 429.36969 429.0 0.002331 429.13547 429.14102 421.0 0.002375 428.86807 428.87323 393.0 0.002545 428.56290 428.56763 413.0 0.002421 428.22113 428.22556 430.0 0.002326 427.84387 427.84796 398.0 0.002513 427.43240 427.43619 408.0 0.002451 426.98776 426.99124 444.0 0.002252 426.51114 426.51422 433.0 0.002309 426.00351 426.00641 386.0 0.002591 425.46603 425.46857 418.0 0.002392 424.89969 424.90192 415.0 0.002410 424.30551 424.30750 406.0 0.002463 423.68445 423.68625 423.0 0.002364 423.03754 423.03903 416.0 0.002404 422.36569 422.36691 443.0 0.002257 421.66983 421.67090 352.0 0.002841 420.95084 420.95169 408.0 0.002451 420.20959 420.21027 337.0 0.002967 419.44702 419.44748 420.0 0.002381 418.66394 418.66418 407.0 0.002457 417.86115 417.86124 424.0 0.002358 417.03940 417.03928 430.0 0.002326 416.19958 416.19928 394.0 0.002538 415.34241 415.34201 441.0 0.002268 414.46863 414.46808 407.0 0.002457 413.57892 413.57819 427.0 0.002342 412.67410 412.67316 420.0 0.002381 411.75473 411.75372 381.0 0.002625 410.82162 410.82053 390.0 0.002564 409.87534 409.87408 409.0 0.002445 408.91653 408.91519 386.0 0.002591 407.94583 407.94443 395.0 0.002532 406.96393 406.96234 452.0 0.002212 405.97125 405.96960 425.0 0.002353 404.96857 404.96680 435.0 0.002299 403.95624 403.95441 390.0 0.002564 402.93494 402.93307 420.0 0.002381 401.90518 401.90320 383.0 0.002611 400.86752 400.86557 396.0 0.002525 399.82233 399.82028 438.0 0.002283 398.77026 398.76813 353.0 0.002833 397.71167 397.70944 414.0 0.002415 396.64703 396.64487 383.0 0.002611 395.57690 395.57462 393.0 0.002545 394.50162 394.49933 355.0 0.002817 393.42163 393.41919 400.0 0.002500 392.33734 392.33499 383.0 0.002611 391.24918 391.24683 396.0 0.002525 390.15744 390.15503 415.0 0.002410 389.06262 389.06018 401.0 0.002494 387.96503 387.96262 381.0 0.002625 386.86505 386.86258 388.0 0.002577 385.76291 385.76050 358.0 0.002793 384.65912 384.65668 420.0 0.002381 383.55386 383.55136 380.0 0.002632 382.44754 382.44510 381.0 0.002625 381.34033 381.33786 383.0 0.002611 380.23264 380.23019 385.0 0.002597 379.12469 379.12231 413.0 0.002421 378.01682 378.01443 400.0 0.002500 376.90915 376.90671 349.0 0.002865 375.80212 375.79971 387.0 0.002584 374.69583 374.69342 401.0 0.002494 373.59058 373.58823 393.0 0.002545 372.48654 372.48422 367.0 0.002725 371.38400 371.38174 364.0 0.002747 370.28308 370.28079 416.0 0.002404 369.18405 369.18173 387.0 0.002584 368.08713 368.08493 402.0 0.002488 366.99237 366.99020 367.0 0.002725 365.90015 365.99219 335.0 0.002985 364.81046 364.90332 387.0 0.002584 363.72360 363.86398 404.0 0.002475 362.63956 362.78110 337.0 0.002967 361.55865 361.70126 337.0 0.002967 360.48096 360.62476 359.0 0.002786 359.40662 359.55161 371.0 0.002695 358.33572 358.48190 373.0 0.002681 357.26843 357.41577 359.0 0.002786 356.20486 356.35358 393.0 0.002545 355.14517 355.29510 360.0 0.002778 354.08939 354.24051 387.0 0.002584 353.03763 353.19000 415.0 0.002410 351.98996 352.14368 354.0 0.002825 350.94656 351.10153 353.0 0.002833 349.90744 350.06372 310.0 0.003226 348.87277 349.03040 381.0 0.002625 347.84244 348.00140 316.0 0.003165 346.81671 346.97705 364.0 0.002747 345.79553 345.95728 355.0 0.002817 344.77908 344.94220 375.0 0.002667 343.76724 343.93173 374.0 0.002674 342.76013 342.92612 366.0 0.002732 341.75790 341.92529 376.0 0.002660 340.76047 340.92935 375.0 0.002667 339.76794 339.93829 344.0 0.002907 338.78030 338.95215 328.0 0.003049 337.79764 337.97095 338.0 0.002959 336.81992 336.99478 375.0 0.002667 335.84723 336.02371 321.0 0.003115 334.87952 335.05750 328.0 0.003049 333.91687 334.09647 337.0 0.002967 332.95923 333.14050 331.0 0.003021 332.00668 332.18961 357.0 0.002801 331.05914 331.24365 367.0 0.002725 330.11673 330.30286 341.0 0.002933 329.17938 329.36728 363.0 0.002755 328.24710 328.43677 391.0 0.002558 327.31982 327.51120 333.0 0.003003 326.39764 326.59079 290.0 0.003448 325.48050 325.67545 331.0 0.003021 324.56842 324.76517 295.0 0.003390 323.66132 323.85992 300.0 0.003333 322.75928 322.95978 341.0 0.002933 321.86215 322.06458 316.0 0.003165 320.97006 321.17438 319.0 0.003135 320.08286 320.28909 346.0 0.002890 319.20056 319.40878 319.0 0.003135 318.32321 318.53342 329.0 0.003040 317.45068 317.66284 354.0 0.002825 316.58304 316.79727 318.0 0.003145 315.72015 315.93643 357.0 0.002801 314.86209 315.08041 317.0 0.003155 314.00870 314.22922 298.0 0.003356 313.16006 313.38281 296.0 0.003378 312.31610 312.54102 361.0 0.002770 311.47675 311.70389 293.0 0.003413 310.64194 310.87122 309.0 0.003236 309.81177 310.04343 348.0 0.002874 308.98605 309.21994 350.0 0.002857 308.16483 308.40112 309.0 0.003236 307.34796 307.58664 311.0 0.003215 306.53552 306.77655 281.0 0.00356 305.72739 305.97095 315.0 0.003175 304.92355 305.16956 328.0 0.003049 304.12396 304.37250 317.0 0.003155 303.32855 303.57965 271.0 0.00369 302.53729 302.79095 312.0 0.003205 301.75015 302.00650 321.0 0.003115 300.96698 301.22598 307.0 0.003257 300.18790 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49.38031 59.75755 68.0 0.01471 49.22356 59.51073 44.0 0.02273 49.06718 59.27608 69.0 0.01449 48.91135 59.05367 50.0 0.02000 48.75605 58.84352 43.0 0.02326 48.60126 58.64569 44.0 0.02273 48.44717 58.46063 65.0 0.01538 48.29369 58.28844 42.0 0.02381 48.14099 58.12970 62.0 0.01613 47.98899 57.98474 59.0 0.01695 47.83789 57.85432 57.0 0.01754 47.68765 57.73945 58.0 0.01724 47.53828 57.63994 59.0 0.01695 47.38993 57.55699 60.0 0.01667 47.24256 57.49120 43.0 0.02326 47.09630 57.44310 61.0 0.01639 46.95112 57.41268 70.0 0.01429 46.80717 57.39944 65.0 0.01538 46.66439 57.40125 68.0 0.01471 46.52295 57.41376 29.0 0.03448 46.38283 57.42930 66.0 0.01515 46.24404 57.43558 62.0 0.01613 46.10673 57.41680 58.0 0.01724 45.97086 57.35638 61.0 0.01639 45.83659 57.24294 50.0 0.02000 45.70385 57.07524 45.0 0.02222 45.57280 56.86327 50.0 0.02000 45.44341 56.62404 64.0 0.01563 45.31581 56.37556 53.0 0.01887 45.19001 56.13259 60.0 0.01667 45.06604 55.90503 81.0 0.01235 44.94401 55.69884 57.0 0.01754 44.82389 55.51682 38.0 0.02632 44.70583 55.36003 58.0 0.01724 44.58980 55.22856 65.0 0.01538 44.47594 55.12115 66.0 0.01515 44.36424 55.03656 78.0 0.01282 44.25473 54.97241 55.0 0.01818 44.14754 54.92524 54.0 0.01852 44.04264 54.88973 87.0 0.01149 43.94016 54.85860 68.0 0.01471 43.84008 54.82296 44.0 0.02273 43.74253 54.77432 55.0 0.01818 43.64747 54.70731 61.0 0.01639 43.55505 54.62202 67.0 0.01493 43.46526 54.52396 51.0 0.01961 43.37813 54.42135 72.0 0.01389 43.29378 54.32268 51.0 0.01961 43.21219 54.23440 56.0 0.01786 43.13347 54.16095 71.0 0.01408 43.05762 54.10451 45.0 0.02222 42.98473 54.06629 59.0 0.01695 42.91481 54.04654 64.0 0.01563 42.84795 54.04515 67.0 0.01493 42.78417 54.06187 33.0 0.03030 42.72350 54.13427 88.0 0.01136 42.66603 54.18634 44.0 0.02273 42.61176 54.25549 92.0 0.01087 42.56078 54.34175 97.0 0.01031 42.51310 54.44493 74.0 0.01351 42.46879 54.56506 67.0 0.01493 42.42788 54.70233 66.0 0.01515 42.39040 54.85691 43.0 0.02326 42.35641 55.02913 52.0 0.01923 42.32594 55.21943 86.0 0.01163 42.29904 55.42830 63.0 0.01587 42.27573 55.65631 63.0 0.01587 42.25607 55.90417 44.0 0.02273 42.24008 56.17267 67.0 0.01493 42.22781 56.46277 49.0 0.02041 42.21928 56.77542 55.0 0.01818 42.21453 57.11175 73.0 0.01370 42.21360 57.47306 50.0 0.02000 42.21651 57.86077 64.0 0.01563 42.22330 58.27652 71.0 0.01408 42.23399 58.72207 68.0 0.01471 42.24860 59.19950 81.0 0.01235 42.26718 59.71106 92.0 0.01087 42.28973 60.25938 73.0 0.01370 42.31628 60.86680 68.0 0.01471 42.34686 61.49827 57.0 0.01754 42.38149 62.17057 80.0 0.01250 42.42020 62.90129 89.0 0.01124 42.46296 63.68931 82.0 0.01220 42.50984 64.54105 82.0 0.01220 42.56081 65.46376 85.0 0.01176 42.61590 66.46606 56.0 0.01786 42.67514 67.55785 71.0 0.01408 42.73849 68.75016 89.0 0.01124 42.80602 70.05579 90.0 0.01111 42.87767 71.48810 84.0 0.01190 42.95350 73.06104 64.0 0.01563 43.03344 74.78696 93.0 0.01075 43.11757 76.67374 64.0 0.01563 43.20580 78.71908 90.0 0.01111 43.29817 80.90359 90.0 0.01111 43.39470 83.11195 109.0 0.00917 43.49530 85.42199 102.0 0.00980 43.60004 87.69067 100.0 0.01000 43.70883 89.87601 92.0 0.01087 43.82171 91.99700 88.0 0.01136 43.93860 94.13601 95.0 0.01053 44.05954 96.41076 97.0 0.01031 44.18443 98.94080 95.0 0.01053 44.31327 101.82871 115.0 0.00870 44.44609 105.15954 99.0 0.01010 44.58273 109.00803 138.0 0.00725 44.72328 113.44827 136.0 0.00735 44.86757 118.56032 119.0 0.00840 45.01567 124.43548 137.0 0.00730 45.16743 131.17863 121.0 0.00826 45.32284 138.91003 128.0 0.00781 45.48190 147.76428 132.0 0.00758 45.64444 157.88776 151.0 0.00662 45.81051 169.43407 177.0 0.00565 45.97992 182.55548 164.0 0.00610 46.15274 197.39520 205.0 0.00488 46.32875 214.07857 223.0 0.00448 46.50801 232.70584 190.0 0.00526 46.69028 253.33107 215.0 0.00465 46.87558 275.91238 266.0 0.00376 47.06385 300.22125 306.0 0.003268 47.25488 325.72437 354.0 0.002825 47.44870 351.47153 343.0 0.002915 47.64507 376.03671 341.0 0.002933 47.84400 397.58542 353.0 0.002833 48.04526 414.12750 376.0 0.002660 48.24887 423.95419 365.0 0.002740 48.45455 426.13034 373.0 0.002681 48.66225 420.81052 372.0 0.002688 48.87191 409.20303 397.0 0.002519 49.08324 393.20734 392.0 0.002551 49.29626 374.92017 335.0 0.002985 49.51064 356.23029 341.0 0.002933 49.72640 338.60562 325.0 0.003077 49.94322 323.05618 334.0 0.002994 50.16100 310.19730 302.0 0.003311 50.37965 300.34409 276.0 0.00362 50.59885 293.59467 304.0 0.003289 50.81857 289.88400 280.0 0.00357 51.03843 289.00284 241.0 0.00415 51.25843 290.58829 295.0 0.003390 51.47818 294.09351 330.0 0.003030 51.69764 298.75986 287.0 0.003484 51.91644 303.62088 308.0 0.003247 52.13442 307.58099 288.0 0.003472 52.35144 309.58673 285.0 0.00351 52.56710 308.86459 261.0 0.00383 52.78133 305.13370 304.0 0.003289 52.99369 298.68375 313.0 0.003195 53.20410 290.27271 291.0 0.003436 53.41213 280.90576 297.0 0.003367 53.61765 271.60172 237.0 0.00422 53.82024 263.23566 254.0 0.00394 54.01969 256.47458 257.0 0.00389 54.21575 251.78156 252.0 0.00397 54.40798 249.44685 248.0 0.00403 54.59621 249.61934 258.0 0.00388 54.77998 252.31210 226.0 0.00442 54.95908 257.37878 274.0 0.00365 55.13304 264.45160 251.0 0.00398 55.30159 272.85712 256.0 0.00391 55.46442 281.54318 276.0 0.00362 55.62104 289.09531 305.0 0.003279 55.77118 293.92755 265.0 0.00377 55.91435 294.67487 258.0 0.00388 56.05026 290.65100 260.0 0.00385 56.17839 282.10648 247.0 0.00405 56.29843 270.11060 239.0 0.00418 56.40985 256.13864 223.0 0.00448 56.51227 241.62965 268.0 0.00373 56.60527 227.71402 194.0 0.00515 56.68831 215.14148 227.0 0.00441 56.76099 204.33559 208.0 0.00481 56.82278 195.48907 208.0 0.00481 56.87321 188.65051 203.0 0.00493 56.91176 183.78445 196.0 0.00510 56.93792 180.80209 206.0 0.00485 56.95116 179.56738 171.0 0.00585 56.95095 179.87970 176.0 0.00568 56.93671 181.43863 181.0 0.00552 56.90791 183.79871 181.0 0.00552 56.86393 186.33788 178.0 0.00562 56.80422 188.27806 189.0 0.00529 56.72813 188.79913 132.0 0.00758 56.63510 187.24409 169.0 0.00592 56.52446 183.33167 166.0 0.00602 56.39553 177.24687 175.0 0.00571 56.24774 169.54610 200.0 0.00500 56.08032 160.94044 155.0 0.00645 55.89268 152.08957 138.0 0.00725 55.68399 143.48676 153.0 0.00654 55.45370 135.43846 134.0 0.00746 55.20090 128.09607 132.0 0.00758 54.92503 121.50445 150.0 0.00667 54.62523 115.64305 123.0 0.00813 54.30059 110.45670 101.0 0.00990 53.95058 105.87428 85.0 0.01176 53.57412 101.81974 86.0 0.01163 53.17065 98.21885 115.0 0.00870 52.73903 95.00172 127.0 0.00787 52.27875 92.10584 98.0 0.01020 51.78855 89.47585 70.0 0.01429 51.26791 87.06540 98.0 0.01020 50.71576 84.83584 91.0 0.01099 50.13092 82.75602 69.0 0.01449 49.51289 80.80193 58.0 0.01724 48.86023 78.95370 77.0 0.01299 48.17245 77.19612 78.0 0.01282 47.44802 75.51558 96.0 0.01042 46.68649 73.90154 68.0 0.01471 45.88652 72.34391 98.0 0.01020 45.04671 70.83383 48.0 0.02083 44.16664 69.36407 69.0 0.01449 43.24453 67.92689 99.0 0.01010 42.27995 66.51635 104.0 0.00962 41.27101 65.12559 49.0 0.02041 40.21733 63.74940 76.0 0.01316 39.11691 62.38139 75.0 . . . _pd_meas_number_of_points 5001 _pd_proc_number_of_points 5001 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 0 1 1 1 o 4522.773 3950.173 180.00 5.13460 0 1 1 2 o 4470.492 3950.173 180.00 5.13460 0 1 3 1 o 6072.016 5977.925 180.00 3.38436 0 1 3 2 o 5965.914 5977.925 180.00 3.38436 0 0 4 1 o 188877.91 168479.19 180.00 3.18219 1 1 2 1 o 201342.22 198144.77 180.00 3.36709 0 0 4 2 o 191114.97 168479.19 180.00 3.18219 1 1 2 2 o 202545.17 198144.77 180.00 3.36709 0 2 0 1 o 138664.25 138038.33 180.00 2.80570 0 2 0 2 o 136164.58 138038.33 180.00 2.80570 0 2 2 1 o 1080.468 1323.546 180.00 2.56730 0 2 2 2 o 992.983 1323.546 180.00 2.56730 1 1 4 1 o 3743.220 4341.079 180.00 2.48246 1 1 4 2 o 4011.276 4341.079 180.00 2.48246 1 2 1 1 o 6425.311 6220.395 180.00 2.46210 2 1 1 1 o 60.315 41.235 0.00 2.46210 2 1 1 2 o 58.836 41.235 0.00 2.46210 1 2 1 2 o 6409.418 6220.395 180.00 2.46210 0 1 5 1 o 433.444 276.495 0.00 2.31833 0 1 5 2 o 467.344 276.495 0.00 2.31833 1 2 3 1 o 204.195 6.878 180.00 2.15998 2 1 3 1 o 3340.356 2378.500 180.00 2.15998 1 2 3 2 o 149.794 6.878 180.00 2.15998 2 1 3 2 o 3075.168 2378.500 180.00 2.15998 0 2 4 1 o 168898.30 158934.38 0.00 2.10452 0 2 4 2 o 163166.81 158934.38 0.00 2.10452 2 2 0 1 o 146827.23 146504.92 180.00 1.98393 2 2 0 2 o 141282.55 146504.92 180.00 1.98393 1 1 6 2 o 128616.23 135112.44 0.00 1.87085 1 1 6 1 o 132226.94 135112.44 0.00 1.87085 2 2 2 1 o 44.709 57.952 180.00 1.89404 2 2 2 2 o 42.558 57.952 180.00 1.89404 0 3 1 1 o 887.015 971.016 0.00 1.85059 0 3 1 2 o 934.561 971.016 0.00 1.85059 2 1 5 1 o 5130.201 3909.771 0.00 1.78716 1 2 5 1 o 7603.026 5693.130 0.00 1.78716 0 1 7 1 o 803.334 788.077 0.00 1.72984 2 1 5 2 o 5039.097 3909.771 0.00 1.78716 1 2 5 2 o 7460.444 5693.130 0.00 1.78716 0 1 7 2 o 789.721 788.077 0.00 1.72984 3 1 2 1 o 106963.00 105301.24 180.00 1.70929 1 3 2 1 o 145392.81 143091.95 0.00 1.70929 0 2 6 1 o 148.947 155.008 0.00 1.69218 3 1 2 2 o 105576.07 105301.24 180.00 1.70929 1 3 2 2 o 143472.63 143091.95 0.00 1.70929 0 2 6 2 o 161.226 155.008 0.00 1.69218 0 3 3 1 o 852.462 849.189 0.00 1.71153 0 3 3 2 o 854.458 849.189 0.00 1.71153 0 0 8 1 o 93296.59 84471.67 0.00 1.59110 2 2 4 1 o 130425.46 123813.61 0.00 1.68354 0 0 8 2 o 89311.96 84471.67 0.00 1.59110 2 2 4 2 o 128911.40 123813.61 0.00 1.68354 2 3 1 1 o 7411.183 6003.189 0.00 1.54482 3 2 1 1 o 674.522 603.853 180.00 1.54482 2 3 1 2 o 7877.519 6003.189 0.00 1.54482 3 2 1 2 o 697.928 603.853 180.00 1.54482 1 3 4 1 o 2.723 1.825 0.00 1.54981 3 1 4 1 o 18.230 12.221 0.00 1.54981 1 3 4 2 o 2.416 1.825 0.00 1.54981 3 1 4 2 o 16.178 12.221 0.00 1.54981 1 1 8 1 o 415.839 291.015 180.00 1.47679 1 1 8 2 o 312.984 291.015 180.00 1.47679 0 3 5 1 o 4012.046 3974.497 180.00 1.50734 0 3 5 2 o 3557.167 3974.497 180.00 1.50734 2 1 7 1 o 5286.224 5215.819 0.00 1.47247 1 2 7 1 o 1627.027 1610.720 180.00 1.47247 2 1 7 2 o 4283.208 5215.819 0.00 1.47247 1 2 7 2 o 1394.709 1610.720 180.00 1.47247 2 2 6 1 o 6.529 8.100 0.00 1.44903 2 2 6 2 o 9.273 8.100 0.00 1.44903 3 2 3 1 o 4134.826 4974.326 0.00 1.46113 2 3 3 1 o 1923.903 2239.512 0.00 1.46113 2 3 3 2 o 2009.847 2239.512 0.00 1.46113 3 2 3 2 o 4363.431 4974.326 0.00 1.46113 0 1 9 2 o 1740.204 1802.258 180.00 1.37142 0 2 8 1 o 110110.19 112959.01 180.00 1.38404 0 1 9 1 o 1713.882 1802.258 180.00 1.37142 0 2 8 2 o 107565.97 112959.01 180.00 1.38404 0 4 0 1 o 103149.04 100118.03 0.00 1.40285 0 4 0 2 o 101901.48 100118.03 0.00 1.40285 0 4 2 1 o 1169.501 1290.576 180.00 1.36997 0 4 2 2 o 1221.095 1290.576 180.00 1.36997 4 1 1 1 o 2045.379 2036.807 180.00 1.35325 1 4 1 1 o 2019.745 2011.310 0.00 1.35325 1 3 6 1 o 82758.37 81909.80 180.00 1.36111 3 1 6 1 o 119413.18 118158.84 0.00 1.36111 1 4 1 2 o 2040.515 2011.310 0.00 1.35325 4 1 1 2 o 2066.489 2036.807 180.00 1.35325 3 1 6 2 o 118322.42 118158.84 0.00 1.36111 1 3 6 2 o 82020.45 81909.80 180.00 1.36111 0 3 7 1 o 3665.136 3045.858 180.00 1.30382 0 3 7 2 o 3339.532 3045.858 180.00 1.30382 3 2 5 1 o 746.615 602.588 0.00 1.32785 2 3 5 1 o 760.567 612.978 180.00 1.32785 3 2 5 2 o 745.065 602.588 0.00 1.32785 2 3 5 2 o 758.978 612.978 180.00 1.32785 1 4 3 1 o 3507.998 3310.998 180.00 1.29593 4 1 3 1 o 2522.778 2391.228 180.00 1.29593 3 3 2 1 o 100263.70 92655.70 0.00 1.29495 4 1 3 2 o 2513.541 2391.228 180.00 1.29593 1 4 3 2 o 3494.166 3310.998 180.00 1.29593 3 3 2 2 o 98515.20 92655.70 0.00 1.29495 0 4 4 1 o 90891.71 89217.85 180.00 1.28365 0 4 4 2 o 90916.30 89217.85 180.00 1.28365 2 1 9 1 o 3079.999 3251.246 180.00 1.23211 1 2 9 1 o 293.718 300.763 180.00 1.23211 2 2 8 1 o 90136.36 84042.93 180.00 1.24123 1 1 10 1 o 78623.92 81558.73 180.00 1.21204 2 2 8 2 o 89690.09 84042.93 180.00 1.24123 1 2 9 2 o 277.117 300.763 180.00 1.23211 2 1 9 2 o 2676.410 3251.246 180.00 1.23211 2 4 0 1 o 105017.05 101285.10 0.00 1.25475 4 2 0 1 o 98190.45 94716.07 180.00 1.25475 1 1 10 2 o 75444.40 81558.73 180.00 1.21204 4 2 0 2 o 97484.85 94716.07 180.00 1.25475 2 4 0 2 o 104259.16 101285.10 0.00 1.25475 2 4 2 1 o 121.160 134.815 0.00 1.23105 4 2 2 1 o 367.823 409.277 0.00 1.23105 4 2 2 2 o 251.759 409.277 0.00 1.23105 2 4 2 2 o 82.929 134.815 0.00 1.23105 3 3 4 1 o 582.463 616.825 180.00 1.22133 3 3 4 2 o 448.295 616.825 180.00 1.22133 3 1 8 1 o 1.802 1.206 0.00 1.18462 1 3 8 1 o 0.269 0.180 0.00 1.18462 0 2 10 1 o 326.434 284.210 0.00 1.15916 3 1 8 2 o 1.187 1.206 0.00 1.18462 1 3 8 2 o 0.177 0.180 0.00 1.18462 0 2 10 2 o 339.001 284.210 0.00 1.15916 0 1 11 1 o 1327.682 998.964 180.00 1.13331 0 1 11 2 o 1312.988 998.964 180.00 1.13331 4 1 5 1 o 789.020 858.795 0.00 1.20022 1 4 5 1 o 443.134 472.942 180.00 1.20022 1 4 5 2 o 449.612 472.942 180.00 1.20022 4 1 5 2 o 804.185 858.795 0.00 1.20022 2 3 7 1 o 193.081 198.875 180.00 1.18239 3 2 7 1 o 1641.184 1735.939 180.00 1.18239 3 2 7 2 o 2072.957 1735.939 180.00 1.18239 2 3 7 2 o 219.485 198.875 180.00 1.18239 0 4 6 1 o 234.661 223.136 0.00 1.17015 2 4 4 1 o 74352.25 74150.74 180.00 1.16728 4 2 4 1 o 75558.20 75353.08 0.00 1.16728 0 4 6 2 o 224.343 223.136 0.00 1.17015 4 2 4 2 o 77764.37 75353.08 0.00 1.16728 2 4 4 2 o 76520.74 74150.74 180.00 1.16728 0 3 9 1 o 1762.350 1455.781 0.00 1.12812 0 3 9 2 o 1582.411 1455.781 0.00 1.12812 0 5 1 1 o 1733.883 1445.001 180.00 1.11794 0 5 1 2 o 1839.794 1445.001 180.00 1.11794 3 4 1 1 o 1697.336 1415.382 0.00 1.11794 4 3 1 1 o 1314.190 1110.807 0.00 1.11794 0 0 12 1 o 75619.67 76005.87 180.00 1.06073 4 3 1 2 o 1389.293 1110.807 0.00 1.11794 3 4 1 2 o 1801.452 1415.382 0.00 1.11794 0 0 12 2 o 72139.34 76005.87 180.00 1.06073 3 3 6 1 o 73018.11 69605.51 180.00 1.12236 3 3 6 2 o 79747.84 69605.51 180.00 1.12236 2 2 10 1 o 17.293 17.643 0.00 1.07133 2 2 10 2 o 16.148 17.643 0.00 1.07133 5 1 2 1 o 77088.81 76645.27 180.00 1.08440 1 5 2 1 o 61799.28 61449.52 180.00 1.08440 1 2 11 1 o 2970.903 2877.410 0.00 1.05083 2 1 11 1 o 669.067 655.979 180.00 1.05083 5 1 2 2 o 77902.27 76645.27 180.00 1.08440 1 5 2 2 o 62440.92 61449.52 180.00 1.08440 1 4 7 2 o 736.303 723.590 0.00 1.08959 4 1 7 2 o 904.051 887.099 0.00 1.08959 2 1 11 2 o 703.653 655.979 180.00 1.05083 1 2 11 2 o 3217.971 2877.410 0.00 1.05083 4 3 3 1 o 484.082 483.252 0.00 1.08497 3 4 3 1 o 656.058 654.773 180.00 1.08497 0 5 3 1 o 563.783 562.281 180.00 1.08497 1 4 7 1 o 758.027 723.590 0.00 1.08959 4 1 7 1 o 933.019 887.099 0.00 1.08959 0 5 3 2 o 565.262 562.281 180.00 1.08497 4 3 3 2 o 485.460 483.252 0.00 1.08497 3 4 3 2 o 658.190 654.773 180.00 1.08497 1 1 12 1 o 373.228 258.829 0.00 1.02475 1 1 12 2 o 416.549 258.829 0.00 1.02475 2 4 6 1 o 26.192 25.031 180.00 1.07999 4 2 6 1 o 79.514 75.990 180.00 1.07999 2 4 6 2 o 23.886 25.031 180.00 1.07999 4 2 6 2 o 72.513 75.990 180.00 1.07999 3 2 9 1 o 2908.309 2531.395 180.00 1.04668 2 3 9 1 o 478.860 443.622 0.00 1.04668 3 2 9 2 o 2754.143 2531.395 180.00 1.04668 2 3 9 2 o 464.447 443.622 0.00 1.04668 0 4 8 1 o 64317.00 64451.56 0.00 1.05226 3 1 10 1 o 70291.70 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