data_CA4ZRGE3O12_publ _pd_block_id 2016-01-25T15:39|CA4ZRGE3O12|Tyutyunnik|STADI-P _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2016-01-25T15:39 _audit_author_name Tyutyunnik _audit_update_record ; 2016-01-25T15:39 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Zhuravlev, Viktor Dmitrievich' _publ_contact_author_address '91 Pervomaiskaya str.,620990,Ekaterinburg, Russia' _publ_contact_author_email zhvd@ihim.uran.ru _publ_contact_author_fax ? _publ_contact_author_phone '+7 343 374 5005' _publ_contact_letter ; Please consider this CIF for publication. I certify that this contibution is the original work of those listed as authors; that it has not been published before (in any language or medium) and is not being considered for publication elsewhere; that all authors concur with and are aware of the submission; that all workers involved in the study are listed as authors or given proper credit in the acknowledgements; that I have obtained permission for and acknowledged the source of any excerpts from other copyright works; and that to the best of my knowledge the paper contains no statements which are libellous, unlawful or in any way actionable. All coauthors have made significant scientific contributions to the work reported, including the ideas and their execution, and share responsibility and accountability for the results. ; _publ_requested_journal 'Powder Diffraction' _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Powder Diffraction' _journal_year 2016 _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Zhuravlev Viktor Dmitrievich' ',' 'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia' 'Tyutyunnik Alexandr Petrovich' ',' 'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia' 'Lobachevskaya Nina Ivanovna' ',' 'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia' #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics 'ATOMS V6.3.4 ((c) 2008 by Shape Software)' _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour white # use ICDD colour descriptions _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 50 _refine_ls_goodness_of_fit_all 2.33 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ? _chemical_name_common "Calcium Zirconium Germanium Oxide" _chemical_formula_moiety "Ca Ge3 O12 Zr, 3(Ca)" _chemical_formula_structural "Ca4 Zr Ge3 O12" _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall "-I 4bd 2c 3" _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn 4.276 _exptl_crystal_density_meas ? _exptl_crystal_density_method "not measured" _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 131 _cell_measurement_theta_max 60 _cell_measurement_theta_min 2.5 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution "GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)" #============================================================================== # 8. Phase information from GSAS _pd_phase_name "from C:/GSAS/MyWork/Lobachevskaya/Ca4ZrGe3O12/Ca4ZrGe3O12.cel" _cell_length_a 12.712974(30) _cell_length_b 12.712974 _cell_length_c 12.712974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2054.667(15) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "I a -3 d" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/2,+y,-z+1/2 5 -z+1/2,+x+1/2,+y 6 +y,-z+1/2,+x+1/2 7 -z,+x+1/2,-y+1/2 8 -y+1/2,-z,+x+1/2 9 +y+1/2,-z+1/2,-x 10 -x,+y+1/2,-z+1/2 11 -z+1/2,-x,+y+1/2 12 +x+1/2,-y+1/2,-z 13 +y+1/4,+x+1/4,+z+1/4 14 +z+1/4,+y+1/4,+x+1/4 15 +x+1/4,+z+1/4,+y+1/4 16 +y+3/4,+x+1/4,-z+1/4 17 -z+1/4,+y+3/4,+x+1/4 18 +x+1/4,-z+1/4,+y+3/4 19 -z+3/4,+y+3/4,-x+1/4 20 -x+1/4,-z+3/4,+y+3/4 21 +x+3/4,-z+1/4,-y+3/4 22 -y+3/4,+x+3/4,-z+1/4 23 -z+1/4,-y+3/4,+x+3/4 24 +y+3/4,-x+1/4,-z+3/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+1/2,-y,+z+1/2 -5 +z+1/2,-x+1/2,-y -6 -y,+z+1/2,-x+1/2 -7 +z,-x+1/2,+y+1/2 -8 +y+1/2,+z,-x+1/2 -9 -y+1/2,+z+1/2,+x -10 +x,-y+1/2,+z+1/2 -11 +z+1/2,+x,-y+1/2 -12 -x+1/2,+y+1/2,+z -13 -y+3/4,-x+3/4,-z+3/4 -14 -z+3/4,-y+3/4,-x+3/4 -15 -x+3/4,-z+3/4,-y+3/4 -16 -y+1/4,-x+3/4,+z+3/4 -17 +z+3/4,-y+1/4,-x+3/4 -18 -x+3/4,+z+3/4,-y+1/4 -19 +z+1/4,-y+1/4,+x+3/4 -20 +x+3/4,+z+1/4,-y+1/4 -21 -x+1/4,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/4,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/4 -24 -y+1/4,+x+3/4,+z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x,+y+1/2,-z 105 -z,+x,+y+1/2 106 +y+1/2,-z,+x 107 -z+1/2,+x,-y 108 -y,-z+1/2,+x 109 +y,-z,-x+1/2 110 -x+1/2,+y,-z 111 -z,-x+1/2,+y 112 +x,-y,-z+1/2 113 +y+3/4,+x+3/4,+z+3/4 114 +z+3/4,+y+3/4,+x+3/4 115 +x+3/4,+z+3/4,+y+3/4 116 +y+1/4,+x+3/4,-z+3/4 117 -z+3/4,+y+1/4,+x+3/4 118 +x+3/4,-z+3/4,+y+1/4 119 -z+1/4,+y+1/4,-x+3/4 120 -x+3/4,-z+1/4,+y+1/4 121 +x+1/4,-z+3/4,-y+1/4 122 -y+1/4,+x+1/4,-z+3/4 123 -z+3/4,-y+1/4,+x+1/4 124 +y+1/4,-x+3/4,-z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z -105 +z,-x,-y+1/2 -106 -y+1/2,+z,-x -107 +z+1/2,-x,+y -108 +y,+z+1/2,-x -109 -y,+z,+x+1/2 -110 +x+1/2,-y,+z -111 +z,+x+1/2,-y -112 -x,+y,+z+1/2 -113 -y+1/4,-x+1/4,-z+1/4 -114 -z+1/4,-y+1/4,-x+1/4 -115 -x+1/4,-z+1/4,-y+1/4 -116 -y+3/4,-x+1/4,+z+1/4 -117 +z+1/4,-y+3/4,-x+1/4 -118 -x+1/4,+z+1/4,-y+3/4 -119 +z+3/4,-y+3/4,+x+1/4 -120 +x+1/4,+z+3/4,-y+3/4 -121 -x+3/4,+z+1/4,+y+3/4 -122 +y+3/4,-x+3/4,+z+1/4 -123 +z+1/4,+y+3/4,-x+3/4 -124 -y+3/4,+x+1/4,+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 Ca Ca1 0.125 0.0 0.25 1.0 Uiso 0.02587(27) 24 Ca Ca2 0.0 0.0 0.0 0.5 Uiso 0.01866(17) 16 Zr Zr 0.0 0.0 0.0 0.5 Uiso 0.01866(17) 16 Ge Ge 0.375 0.0 0.25 1.0 Uiso 0.02153(17) 24 O O 0.96511(12) 0.05545(12) 0.15851(14) 1.0 Uiso 0.0261(5) 96 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Ca4 Ge3 O12 Zr" _chemical_formula_weight 661.37 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca1 O 2.4457(15) . 1_455 N Ca1 O 2.5486(15) . 2_545 N Ca1 O 2.5486(15) . 17_544 N Ca1 O 2.4457(15) . -21_645 N Ca1 O 2.4457(15) . 112_455 N Ca1 O 2.5486(15) . -105_565 N Ca1 O 2.5486(15) . -114_556 N Ca1 O 2.4457(15) . -115_655 N Ca2 O 2.1804(19) . 1_455 N Ca2 O 2.1804(19) . 2_545 N Ca2 O 2.1804(19) . 3_554 N Ca2 O 2.1804(19) . -1_655 N Ca2 O 2.1804(19) . -2_565 N Ca2 O 2.1804(19) . -3_556 N Zr O 2.1804(19) . 1_455 N Zr O 2.1804(19) . 2_545 N Zr O 2.1804(19) . 3_554 N Zr O 2.1804(19) . -1_655 N Zr O 2.1804(19) . -2_565 N Zr O 2.1804(19) . -3_556 N Ge O 1.7783(16) . 4_455 N Ge O 1.7783(16) . -21_645 N Ge O 1.7783(16) . -110_455 N Ge O 1.7783(16) . -115_655 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 O Ca1 O 74.19(8) 1_455 . 2_545 N O Ca1 O 93.33(4) 1_455 . 17_544 N O Ca1 O 164.77(8) 1_455 . -21_645 N O Ca1 O 67.58(8) 1_455 . 112_455 N O Ca1 O 123.387(31) 1_455 . -105_565 N O Ca1 O 70.37(6) 1_455 . -114_556 N O Ca1 O 114.62(7) 1_455 . -115_655 N O Ca1 O 71.95(7) 2_545 . 17_544 N O Ca1 O 93.33(4) 2_545 . -21_645 N O Ca1 O 123.387(31) 2_545 . 112_455 N O Ca1 O 160.76(8) 2_545 . -105_565 N O Ca1 O 111.45(7) 2_545 . -114_556 N O Ca1 O 70.37(6) 2_545 . -115_655 N O Ca1 O 74.19(8) 17_544 . -21_645 N O Ca1 O 70.37(6) 17_544 . 112_455 N O Ca1 O 111.45(7) 17_544 . -105_565 N O Ca1 O 160.76(8) 17_544 . -114_556 N O Ca1 O 123.387(31) 17_544 . -115_655 N O Ca1 O 114.62(7) -21_645 . 112_455 N O Ca1 O 70.37(6) -21_645 . -105_565 N O Ca1 O 123.387(31) -21_645 . -114_556 N O Ca1 O 67.58(8) -21_645 . -115_655 N O Ca1 O 74.19(8) 112_455 . -105_565 N O Ca1 O 93.33(4) 112_455 . -114_556 N O Ca1 O 164.77(8) 112_455 . -115_655 N O Ca1 O 71.95(7) -105_565 . -114_556 N O Ca1 O 93.33(4) -105_565 . -115_655 N O Ca1 O 74.19(8) -114_556 . -115_655 N O Ca2 O 87.42(5) 1_455 . 2_545 N O Ca2 O 87.42(5) 1_455 . 3_554 N O Ca2 O 180.0 1_455 . -1_655 N O Ca2 O 92.58(5) 1_455 . -2_565 N O Ca2 O 92.58(5) 1_455 . -3_556 N O Ca2 O 87.42(5) 2_545 . 3_554 N O Ca2 O 92.58(5) 2_545 . -1_655 N O Ca2 O 180.0 2_545 . -2_565 N O Ca2 O 92.58(5) 2_545 . -3_556 N O Ca2 O 92.58(5) 3_554 . -1_655 N O Ca2 O 92.58(5) 3_554 . -2_565 N O Ca2 O 180.0 3_554 . -3_556 N O Ca2 O 87.42(5) -1_655 . -2_565 N O Ca2 O 87.42(5) -1_655 . -3_556 N O Ca2 O 87.42(5) -2_565 . -3_556 N O Zr O 87.42(5) 1_455 . 2_545 N O Zr O 87.42(5) 1_455 . 3_554 N O Zr O 180.0 1_455 . -1_655 N O Zr O 92.58(5) 1_455 . -2_565 N O Zr O 92.58(5) 1_455 . -3_556 N O Zr O 87.42(5) 2_545 . 3_554 N O Zr O 92.58(5) 2_545 . -1_655 N O Zr O 180.0 2_545 . -2_565 N O Zr O 92.58(5) 2_545 . -3_556 N O Zr O 92.58(5) 3_554 . -1_655 N O Zr O 92.58(5) 3_554 . -2_565 N O Zr O 180.0 3_554 . -3_556 N O Zr O 87.42(5) -1_655 . -2_565 N O Zr O 87.42(5) -1_655 . -3_556 N O Zr O 87.42(5) -2_565 . -3_556 N O Ge O 114.52(5) 4_455 . -21_645 N O Ge O 99.79(10) 4_455 . -110_455 N O Ge O 114.52(5) 4_455 . -115_655 N O Ge O 114.52(5) -21_645 . -110_455 N O Ge O 99.79(10) -21_645 . -115_655 N O Ge O 114.52(5) -110_455 . -115_655 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 "external Si standard" _diffrn_ambient_temperature 298 _diffrn_source "sealed X-ray tube" _diffrn_source_target Cu _diffrn_source_type "PHILIPS PW 2283/20" _diffrn_measurement_device_type "transmission diffractometer Stadi-P (STOE)" _diffrn_detector "position sensitive detector" _diffrn_detector_type "linear mini-PSD (STOE)" # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection "STOE Powder Software Package (STOE, Germany)" _computing_data_reduction "STOE Powder Software Package (STOE, Germany)" # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator "Primary, curved Ge 111" # 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 260 _pd_instr_dist_mono/spec 130 _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc 220 # 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 7 # perpendicular to # equatorial plane _pd_spec_size_equat 0.1 # 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. "powder on Mylar film" _pd_spec_mount_mode transmission # options are 'reflection' # or 'transmission' _pd_spec_shape flat_sheet # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ca 32.0 0.000 0.000 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 International_Tables_Vol_C Zr 8.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721 87.6627 2.06929 International_Tables_Vol_C Ge 24.0 0.000 0.000 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 International_Tables_Vol_C O 96.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.8 _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_type 'Cu K\a~1~' _pd_proc_ls_prof_R_factor 0.0259 _pd_proc_ls_prof_wR_factor 0.0396 _pd_proc_ls_prof_wR_expected 0.0171 _refine_ls_R_Fsqd_factor 0.03467 _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 3562.28 2: -4623.59 3: 3114.64 4: -1504.45 5: 504.166 6: -6.90091 7: -136.373 8: 124.167 9: -48.7387 10: -33.1180 11: 57.5940 12: -30.2607 13: 9.62598 14: 17.1844 15: -34.6105 16: 37.8389 17: -28.9900 18: 21.9396 19: -5.45924 20: -19.0174 21: 28.3429 22: -10.0951 23: -14.2021 24: 27.0658 25: -40.5856 26: 28.7513 27: -15.5049 28: 9.17697 29: -5.79469 30: -9.62981 31: 28.0250 32: -9.64104 33: -12.6891 34: 44.8699 35: -44.4262 36: 26.9720 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 4 Flat plate transmission absorption correction Terms = -0.50000 0.0000 Correction is not refined. ; _exptl_absorpt_correction_T_min 0 _exptl_absorpt_correction_T_max 1 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 12.625 #2(GV) = -20.299 #3(GW) = 20.454 #4(LX) = 1.220 #5(LY) = 5.940 #6(trns) = 0.000 #7(asym) = 1.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2016-01-25T15:39:43 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 119.98 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 4.99038 _pd_proc_2theta_range_max 119.97038 _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 12979.0 0.0000770 12826.03711 12825.99902 13272.0 0.0000753 12878.48828 12878.46094 13209.0 0.0000757 12924.30176 12924.28418 12899.0 0.0000775 12963.95215 12963.94238 13072.0 0.0000765 12997.89160 12997.88867 12882.0 0.0000776 13026.54297 13026.54590 12990.0 0.0000770 13050.30859 13050.31738 13106.0 0.0000763 13069.56836 13069.58105 12988.0 0.0000770 13084.67969 13084.69531 13098.0 0.0000763 13095.97949 13095.99805 13047.0 0.0000766 13103.78418 13103.80469 13052.0 0.0000766 13108.39355 13108.41504 13018.0 0.0000768 13110.08594 13110.10840 12984.0 0.0000770 13109.12598 13109.14844 12976.0 0.0000771 13105.76172 13105.78516 13071.0 0.0000765 13100.22168 13100.24512 13073.0 0.0000765 13092.72656 13092.74902 12944.0 0.0000773 13083.47559 13083.49707 12885.0 0.0000776 13072.65918 13072.67871 13164.0 0.0000760 13060.45410 13060.47266 12889.0 0.0000776 13047.02441 13047.04199 12815.0 0.0000780 13032.52246 13032.53809 12948.0 0.0000772 13017.09082 13017.10449 12943.0 0.0000773 13000.86133 13000.87305 12775.0 0.0000783 12983.95410 12983.96484 12840.0 0.0000779 12966.48242 12966.49121 12739.0 0.0000785 12948.55176 12948.55859 12876.0 0.0000777 12930.25391 12930.25879 12863.0 0.0000777 12911.67871 12911.68262 13126.0 0.0000762 12892.90625 12892.90723 13027.0 0.0000768 12874.00781 12874.00781 12874.0 0.0000777 12855.05078 12855.04883 12700.0 0.0000787 12836.09473 12836.09180 12616.0 0.0000793 12817.19434 12817.19043 12826.0 0.0000780 12798.39844 12798.39160 12888.0 0.0000776 12779.75000 12779.74316 12904.0 0.0000775 12761.28711 12761.27832 12713.0 0.0000787 12743.04395 12743.03516 12876.0 0.0000777 12725.05273 12725.04199 12686.0 0.0000788 12707.33496 12707.32422 12722.0 0.0000786 12689.91699 12689.90430 12772.0 0.0000783 12672.81348 12672.80078 12789.0 0.0000782 12656.04199 12656.02930 12658.0 0.0000790 12639.61621 12639.60254 12777.0 0.0000783 12623.54199 12623.52832 12514.0 0.0000799 12607.83008 12607.81543 12816.0 0.0000780 12592.48145 12592.46680 12409.0 0.0000806 12577.50098 12577.48730 12523.0 0.0000799 12562.88867 12562.87402 12543.0 0.0000797 12548.64160 12548.62793 12588.0 0.0000794 12534.75977 12534.74512 12672.0 0.0000789 12521.23535 12521.22168 12506.0 0.0000800 12508.06445 12508.05078 12435.0 0.0000804 12495.23730 12495.22461 12603.0 0.0000793 12482.74707 12482.73535 12515.0 0.0000799 12470.58594 12470.57422 12315.0 0.0000812 12458.74023 12458.72949 12662.0 0.0000790 12447.20215 12447.19238 12635.0 0.0000791 12435.95703 12435.94824 12384.0 0.0000807 12424.99512 12424.98633 12619.0 0.0000792 12414.30176 12414.29395 12483.0 0.0000801 12403.86426 12403.85645 12517.0 0.0000799 12393.66895 12393.66309 12414.0 0.0000806 12383.70215 12383.69727 12542.0 0.0000797 12373.95020 12373.94629 12467.0 0.0000802 12364.39844 12364.39551 12394.0 0.0000807 12355.03223 12355.03027 12650.0 0.0000791 12345.83984 12345.83887 12252.0 0.0000816 12336.80469 12336.80371 12348.0 0.0000810 12327.91309 12327.91406 12589.0 0.0000794 12319.15137 12319.15234 12378.0 0.0000808 12310.50586 12310.50879 12368.0 0.0000809 12301.96191 12301.96582 12210.0 0.0000819 12293.50879 12293.51270 12244.0 0.0000817 12285.13184 12285.13770 12340.0 0.0000810 12276.81738 12276.82422 12371.0 0.0000808 12268.55469 12268.56250 12378.0 0.0000808 12260.33203 12260.33984 12298.0 0.0000813 12252.13477 12252.14453 12255.0 0.0000816 12243.95605 12243.96582 12096.0 0.0000827 12235.78125 12235.79199 12218.0 0.0000818 12227.60156 12227.61426 12293.0 0.0000813 12219.40723 12219.41992 12280.0 0.0000814 12211.18848 12211.20117 12229.0 0.0000818 12202.93359 12202.94824 12177.0 0.0000821 12194.63672 12194.65234 12142.0 0.0000824 12186.29102 12186.30566 12128.0 0.0000825 12177.88379 12177.90039 11994.0 0.0000834 12169.41211 12169.42969 12284.0 0.0000814 12160.86719 12160.88379 12090.0 0.0000827 12152.24219 12152.25977 12242.0 0.0000817 12143.53223 12143.54980 11998.0 0.0000833 12134.73047 12134.74902 12169.0 0.0000822 12125.83301 12125.85254 12206.0 0.0000819 12116.83496 12116.85449 12041.0 0.0000830 12107.73242 12107.75195 12127.0 0.0000825 12098.51953 12098.54004 12032.0 0.0000831 12089.19531 12089.21484 12186.0 0.0000821 12079.75684 12079.77637 11889.0 0.0000841 12070.19922 12070.21875 11982.0 0.0000835 12060.52246 12060.54297 11897.0 0.0000841 12050.72363 12050.74316 12049.0 0.0000830 12040.80176 12040.82129 11926.0 0.0000839 12030.75586 12030.77539 11959.0 0.0000836 12020.58398 12020.60449 11931.0 0.0000838 12010.28809 12010.30859 11957.0 0.0000836 11999.86621 11999.88574 11965.0 0.0000836 11989.32031 11989.33984 11851.0 0.0000844 11978.64941 11978.66797 11973.0 0.0000835 11967.85449 11967.87305 12035.0 0.0000831 11956.93848 11956.95605 11813.0 0.0000847 11945.90039 11945.91797 11769.0 0.0000850 11934.74414 11934.76074 11656.0 0.0000858 11923.46875 11923.48633 11785.0 0.0000849 11912.07910 11912.09570 11715.0 0.0000854 11900.57813 11900.59375 11835.0 0.0000845 11888.96582 11888.98145 11720.0 0.0000853 11877.24707 11877.26172 11904.0 0.0000840 11865.42285 11865.43750 11724.0 0.0000853 11853.49805 11853.51172 11854.0 0.0000844 11841.47656 11841.48926 11983.0 0.0000835 11829.35938 11829.37109 11634.0 0.0000860 11817.15234 11817.16406 11888.0 0.0000841 11804.85742 11804.86914 11902.0 0.0000840 11792.48047 11792.49121 11640.0 0.0000859 11780.02344 11780.03320 11682.0 0.0000856 11767.49219 11767.50098 11592.0 0.0000863 11754.88965 11754.89844 11646.0 0.0000859 11742.22070 11742.22754 11512.0 0.0000869 11729.48926 11729.49609 11686.0 0.0000856 11716.69922 11716.70508 11782.0 0.0000849 11703.85645 11703.86133 11861.0 0.0000843 11690.96289 11690.96680 11640.0 0.0000859 11678.02539 11678.02832 11597.0 0.0000862 11665.04688 11665.04980 11606.0 0.0000862 11652.03320 11652.03516 11429.0 0.0000875 11638.98730 11638.98926 11557.0 0.0000865 11625.91504 11625.91504 11385.0 0.0000878 11612.81934 11612.81836 11513.0 0.0000869 11599.70605 11599.70508 11555.0 0.0000865 11586.57813 11586.57715 11619.0 0.0000861 11573.44238 11573.44043 11606.0 0.0000862 11560.30078 11560.29688 11557.0 0.0000865 11547.15723 11547.15332 11484.0 0.0000871 11534.01855 11534.01367 11381.0 0.0000879 11520.88672 11520.88086 11470.0 0.0000872 11507.76660 11507.76074 11555.0 0.0000865 11494.66113 11494.65430 11489.0 0.0000870 11481.57715 11481.56934 11468.0 0.0000872 11468.51465 11468.50684 11263.0 0.0000888 11455.47949 11455.47070 11477.0 0.0000871 11442.47559 11442.46582 11526.0 0.0000868 11429.50586 11429.49512 11571.0 0.0000864 11416.57324 11416.56348 11361.0 0.0000880 11403.68262 11403.67188 11266.0 0.0000888 11390.83594 11390.82422 11329.0 0.0000883 11378.03711 11378.02539 11514.0 0.0000869 11365.28809 11365.27539 11441.0 0.0000874 11352.59375 11352.58105 11336.0 0.0000882 11339.95508 11339.94141 11354.0 0.0000881 11327.37695 11327.36328 11267.0 0.0000888 11314.85840 11314.84473 11351.0 0.0000881 11302.40430 11302.39063 11360.0 0.0000880 11290.01855 11290.00391 11146.0 0.0000897 11277.69922 11277.68457 11131.0 0.0000898 11265.45313 11265.43750 11193.0 0.0000893 11253.27832 11253.26270 11443.0 0.0000874 11241.17773 11241.16211 11152.0 0.0000897 11229.15430 11229.13867 11259.0 0.0000888 11217.20898 11217.19238 11078.0 0.0000903 11205.34375 11205.32715 11096.0 0.0000901 11193.55762 11193.54102 11118.0 0.0000899 11181.85547 11181.83887 11474.0 0.0000872 11170.23535 11170.21875 11232.0 0.0000890 11158.70020 11158.68359 11297.0 0.0000885 11147.24902 11147.23242 10957.0 0.0000913 11135.88379 11135.86719 11226.0 0.0000891 11124.60645 11124.58984 10985.0 0.0000910 11113.41406 11113.39746 11376.0 0.0000879 11102.31055 11102.29395 11217.0 0.0000892 11091.29395 11091.27734 11244.0 0.0000889 11080.36523 11080.34863 11182.0 0.0000894 11069.52441 11069.50781 11231.0 0.0000890 11058.77148 11058.75488 11101.0 0.0000901 11048.10547 11048.08887 11122.0 0.0000899 11037.52734 11037.51172 11081.0 0.0000902 11027.03516 11027.01953 11123.0 0.0000899 11016.63086 11016.61523 11079.0 0.0000903 11006.31152 11006.29590 11080.0 0.0000903 10996.07715 10996.06250 11149.0 0.0000897 10985.92773 10985.91309 10893.0 0.0000918 10975.86133 10975.84766 10840.0 0.0000923 10965.87695 10965.86328 11101.0 0.0000901 10955.97461 10955.96094 10965.0 0.0000912 10946.15332 10946.13965 10997.0 0.0000909 10936.40918 10936.39648 10802.0 0.0000926 10926.74512 10926.73242 11100.0 0.0000901 10917.15625 10917.14355 11137.0 0.0000898 10907.64160 10907.62988 11084.0 0.0000902 10898.20117 10898.19043 11060.0 0.0000904 10888.83203 10888.82227 11095.0 0.0000901 10879.53418 10879.52441 11052.0 0.0000905 10870.30371 10870.29395 10919.0 0.0000916 10861.13965 10861.13086 10839.0 0.0000923 10852.04102 10852.03320 10814.0 0.0000925 10843.00488 10842.99707 10819.0 0.0000924 10834.03125 10834.02344 10878.0 0.0000919 10825.11426 10825.10742 10956.0 0.0000913 10816.25586 10816.25000 10821.0 0.0000924 10807.45117 10807.44629 10764.0 0.0000929 10798.69922 10798.69434 10989.0 0.0000910 10789.99902 10789.99414 10836.0 0.0000923 10781.34570 10781.34180 10833.0 0.0000923 10772.73926 10772.73633 10605.0 0.0000943 10764.17578 10764.17383 10770.0 0.0000929 10755.65430 10755.65234 10744.0 0.0000931 10747.17188 10747.17188 10864.0 0.0000920 10738.72656 10738.72656 10656.0 0.0000938 10730.31641 10730.31641 10960.0 0.0000912 10721.93750 10721.93848 10762.0 0.0000929 10713.58984 10713.59082 10738.0 0.0000931 10705.26758 10705.26953 10689.0 0.0000936 10696.97070 10696.97363 10785.0 0.0000927 10688.69727 10688.70117 10809.0 0.0000925 10680.44434 10680.44824 10668.0 0.0000937 10672.20898 10672.21387 10672.0 0.0000937 10663.98828 10663.99316 10712.0 0.0000934 10655.78027 10655.78613 10627.0 0.0000941 10647.58496 10647.59082 10701.0 0.0000934 10639.39648 10639.40332 10505.0 0.0000952 10631.21484 10631.22266 10626.0 0.0000941 10623.03613 10623.04492 10756.0 0.0000930 10614.85840 10614.86719 10732.0 0.0000932 10606.68066 10606.69043 10523.0 0.0000950 10598.49902 10598.50879 10547.0 0.0000948 10590.31250 10590.32324 10605.0 0.0000943 10582.11719 10582.12891 10617.0 0.0000942 10573.91309 10573.92578 10638.0 0.0000940 10565.69629 10565.70898 10628.0 0.0000941 10557.46582 10557.47949 10404.0 0.0000961 10549.21777 10549.23145 10472.0 0.0000955 10540.95215 10540.96582 10590.0 0.0000944 10532.66602 10532.68066 10602.0 0.0000943 10524.35645 10524.37207 10519.0 0.0000951 10516.02344 10516.03906 10502.0 0.0000952 10507.66406 10507.67969 10487.0 0.0000954 10499.27539 10499.29199 10463.0 0.0000956 10490.85742 10490.87500 10503.0 0.0000952 10482.40723 10482.42480 10503.0 0.0000952 10473.92383 10473.94238 10585.0 0.0000945 10465.40430 10465.42285 10461.0 0.0000956 10456.84766 10456.86621 10290.0 0.0000972 10448.25391 10448.27344 10548.0 0.0000948 10439.61914 10439.63770 10383.0 0.0000963 10430.94238 10430.96191 10280.0 0.0000973 10422.22266 10422.24219 10386.0 0.0000963 10413.45898 10413.47949 10412.0 0.0000960 10404.64844 10404.66895 10242.0 0.0000976 10395.79102 10395.81250 10445.0 0.0000957 10386.88574 10386.90723 10356.0 0.0000966 10377.93066 10377.95215 10328.0 0.0000968 10368.92578 10368.94727 10456.0 0.0000956 10359.86719 10359.88867 10349.0 0.0000966 10350.75684 10350.77832 10518.0 0.0000951 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9716.0 0.0001029 9822.38770 9822.39746 9575.0 0.0001044 9810.56152 9810.57031 9607.0 0.0001041 9798.70313 9798.71191 9538.0 0.0001048 9786.81641 9786.82520 9727.0 0.0001028 9774.90039 9774.90820 9781.0 0.0001022 9762.95898 9762.96582 9764.0 0.0001024 9750.99219 9750.99902 9764.0 0.0001024 9739.00195 9739.00781 9598.0 0.0001042 9726.99023 9726.99609 9677.0 0.0001033 9714.95801 9714.96289 9689.0 0.0001032 9702.90723 9702.91211 9637.0 0.0001038 9690.84082 9690.84473 9706.0 0.0001030 9678.75879 9678.76172 9627.0 0.0001039 9666.66309 9666.66602 9597.0 0.0001042 9654.55664 9654.55762 9532.0 0.0001049 9642.43945 9642.44043 9638.0 0.0001038 9630.31445 9630.31543 9574.0 0.0001044 9618.18262 9618.18262 9708.0 0.0001030 9606.04785 9606.04688 9576.0 0.0001044 9593.90820 9593.90723 9659.0 0.0001035 9581.76855 9581.76660 9676.0 0.0001033 9569.62891 9569.62695 9286.0 0.0001077 9557.49121 9557.48926 9633.0 0.0001038 9545.35938 9545.35547 9414.0 0.0001062 9533.23242 9533.22852 9393.0 0.0001065 9521.11328 9521.10938 9440.0 0.0001059 9509.00391 9508.99902 9563.0 0.0001046 9496.90527 9496.89941 9459.0 0.0001057 9484.82031 9484.81445 9510.0 0.0001052 9472.74902 9472.74316 9518.0 0.0001051 9460.69629 9460.68945 9644.0 0.0001037 9448.66016 9448.65234 9433.0 0.0001060 9436.64453 9436.63672 9292.0 0.0001076 9424.65039 9424.64160 9347.0 0.0001070 9412.68066 9412.67188 9375.0 0.0001067 9400.73438 9400.72461 9452.0 0.0001058 9388.81641 9388.80566 9226.0 0.0001084 9376.92676 9376.91602 9663.0 0.0001035 9365.06641 9365.05469 9363.0 0.0001068 9353.23828 9353.22656 9294.0 0.0001076 9341.44434 9341.43164 9322.0 0.0001073 9329.68457 9329.67188 9283.0 0.0001077 9317.96191 9317.94922 9416.0 0.0001062 9306.27734 9306.26367 9256.0 0.0001080 9294.63184 9294.61816 9234.0 0.0001083 9283.02930 9283.01563 9312.0 0.0001074 9271.46875 9271.45410 9360.0 0.0001068 9259.95313 9259.93848 9225.0 0.0001084 9248.48242 9248.46777 9334.0 0.0001071 9237.06055 9237.04492 9410.0 0.0001063 9225.68555 9225.66992 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2046.71484 1943.0 0.000515 945.94910 1782.99634 1727.0 0.000579 946.45258 1594.30994 1551.0 0.000645 946.96051 1461.77417 1406.0 0.000711 947.47205 1368.31177 1382.0 0.000724 947.98767 1300.96680 1259.0 0.000794 948.50671 1250.79138 1240.0 0.000806 949.02917 1212.01526 1195.0 0.000837 949.55463 1181.06323 1207.0 0.000829 950.08301 1155.73535 1145.0 0.000873 950.61407 1134.64172 1148.0 0.000871 951.14734 1116.85828 1059.0 0.000944 951.68292 1101.73157 1140.0 0.000877 952.22021 1088.77710 1100.0 0.000909 952.75934 1077.62158 1115.0 0.000897 953.29950 1067.97083 1064.0 0.000940 953.84106 1059.59058 1029.0 0.000972 954.38312 1052.29077 1053.0 0.000950 954.92566 1045.91895 1057.0 0.000946 955.46857 1040.34973 1053.0 0.000950 956.01129 1035.48096 973.0 0.001028 956.55377 1031.23120 1020.0 0.000980 957.09528 1027.53320 1069.0 0.000935 957.63599 1024.33643 1000.0 0.001000 958.17529 1021.60437 1009.0 0.000991 958.71277 1019.31665 972.0 0.001029 959.24854 1017.47565 1021.0 0.000979 959.78186 1016.11310 957.0 0.001045 960.31262 1015.30646 1029.0 0.000972 960.84021 1015.19330 1027.0 0.000974 961.36481 1015.98730 961.0 0.001041 961.88544 1017.97717 1030.0 0.000971 962.40228 1021.50592 1009.0 0.000991 962.91461 1026.91052 1008.0 0.000992 963.42218 1034.42603 1024.0 0.000977 963.92487 1044.04492 1025.0 0.000976 964.42200 1055.30261 1039.0 0.000962 964.91351 1066.94775 1066.0 0.000938 965.39862 1076.60156 1052.0 0.000951 965.87750 1081.12842 1077.0 0.000929 966.34937 1078.47656 995.0 0.001005 966.81415 1069.49768 1035.0 0.000966 967.27106 1057.13208 1047.0 0.000955 967.72015 1044.20959 1007.0 0.000993 968.16107 1032.44312 1037.0 0.000964 968.59302 1022.58228 1032.0 0.000969 969.01617 1014.79010 976.0 0.001025 969.42981 1008.90240 1003.0 0.000997 969.83374 1005.35663 1005.0 0.000995 970.22742 1002.27283 1019.0 0.000981 970.61072 1000.06226 1014.0 0.000986 970.98315 998.45313 1007.0 0.000993 971.34430 997.24921 1031.0 0.000970 971.69403 996.31891 1005.0 0.000995 972.03180 995.57782 969.0 0.001032 972.35736 994.97351 993.0 0.001007 972.67023 994.47235 1000.0 0.001000 972.97046 994.05255 971.0 0.001030 973.25720 993.69769 993.0 0.001007 973.53040 993.39655 997.0 0.001003 973.78992 993.14020 903.0 0.001107 974.03503 992.69043 1007.0 0.000993 974.26581 992.50690 992.0 0.001008 974.48169 992.34998 993.0 0.001007 974.68262 992.21552 986.0 0.001014 974.86798 992.10040 990.0 0.001010 975.03790 992.00177 1001.0 0.000999 975.19189 991.91760 967.0 0.001034 975.32959 991.84570 944.0 0.001059 975.45093 991.78479 988.0 0.001012 975.55579 991.73407 991.0 0.001009 975.64362 991.69250 1003.0 0.000997 975.71429 991.66022 988.0 0.001012 975.76782 991.63818 963.0 0.001038 975.80389 991.62811 1005.0 0.000995 975.82220 991.63354 1034.0 0.000967 975.82263 991.65991 927.0 0.001079 975.80524 991.71521 980.0 0.001020 975.76965 991.80914 947.0 0.001056 975.71576 991.95288 1017.0 0.000983 975.64355 992.15594 942.0 0.001062 975.55292 992.42334 1018.0 0.000982 975.44373 992.75055 1043.0 0.000959 975.31580 993.11676 1019.0 0.000981 975.16943 993.47314 1033.0 0.000968 975.00415 993.73834 1006.0 0.000994 974.82025 993.82477 976.0 0.001025 974.61755 993.70099 1022.0 0.000978 974.39630 993.42297 1008.0 0.000992 974.15631 993.08459 978.0 0.001022 973.89771 992.76263 1022.0 0.000978 973.62061 992.50012 1001.0 0.000999 973.32507 992.31641 1008.0 0.000992 973.01123 992.21600 1010.0 0.000990 972.67908 992.19623 1010.0 0.000990 972.32898 992.25122 1016.0 0.000984 971.96088 992.48859 941.0 0.001063 971.57532 992.67896 975.0 0.001026 971.17206 992.93256 1020.0 0.000980 970.75177 993.25128 1021.0 0.000979 970.31445 993.63977 1009.0 0.000991 969.86029 994.10516 1002.0 0.000998 969.38995 994.65686 1001.0 0.000999 968.90338 995.30688 973.0 0.001028 968.40125 996.06927 987.0 0.001013 967.88354 996.96088 936.0 0.001068 967.35114 998.00201 970.0 0.001031 966.80389 994.90167 1013.0 0.000987 966.24286 996.39233 968.0 0.001033 965.66809 998.11682 930.0 0.001075 965.08002 1000.11646 985.0 0.001015 964.47955 1002.44165 1039.0 0.000962 963.86670 1005.15314 970.0 0.001031 963.24243 1008.32733 1042.0 0.000960 962.60693 1012.05890 997.0 0.001003 961.96143 1016.47028 1096.0 0.000912 961.30585 1021.72296 1072.0 0.000933 960.64136 1028.04199 1053.0 0.000950 959.96851 1035.75757 1024.0 0.000977 959.28754 1045.37756 1044.0 0.000958 958.59973 1057.70801 1094.0 0.000914 957.90552 1074.02356 1042.0 0.000960 957.20587 1096.28467 1069.0 0.000935 956.50128 1127.33862 1133.0 0.000883 955.79291 1171.01514 1157.0 0.000864 955.08142 1231.95898 1312.0 0.000762 954.36731 1315.07813 1342.0 0.000745 953.65192 1424.52661 1546.0 0.000647 952.93579 1562.19165 1687.0 0.000593 952.22009 1725.51807 1792.0 0.000558 951.50549 1904.10266 2027.0 0.000493 950.79327 2074.88184 2111.0 0.000474 950.08386 2199.99365 2239.0 0.000447 949.37872 2238.80322 2261.0 0.000442 948.67865 2175.98560 2087.0 0.000479 947.98431 2035.28040 1965.0 0.000509 947.29724 1858.86707 1697.0 0.000589 946.61798 1681.46570 1592.0 0.000628 945.94806 1522.73535 1408.0 0.000710 945.28790 1390.84290 1321.0 0.000757 944.63910 1287.05591 1186.0 0.000843 944.00232 1208.79407 1159.0 0.000863 943.37903 1151.61572 1186.0 0.000843 942.76996 1110.60583 1109.0 0.000902 942.17603 1081.28418 1080.0 0.000926 941.59888 1060.05713 1016.0 0.000984 941.03894 1044.30640 998.0 0.001002 940.49780 1032.26208 1022.0 0.000978 939.97620 1022.78571 1021.0 0.000979 939.47528 1015.16522 990.0 0.001010 938.99622 1008.95380 1057.0 0.000946 938.53986 1003.86365 1063.0 0.000941 938.10754 999.70178 1022.0 0.000978 937.69989 996.33325 991.0 0.001009 937.31830 993.57843 1054.0 0.000949 936.96356 991.53735 1014.0 0.000986 936.63678 990.07867 971.0 0.001030 936.33887 989.17419 1051.0 0.000951 936.07086 988.81262 1010.0 0.000990 935.83362 988.99829 1018.0 0.000982 935.62793 989.75201 983.0 0.001017 935.45502 991.11340 995.0 0.001005 935.31525 993.14374 1009.0 0.000991 935.20996 995.93518 1025.0 0.000976 935.13953 999.62323 1063.0 0.000941 935.10504 1004.41418 1076.0 0.000929 935.10699 1010.62994 1046.0 0.000956 935.14606 1018.78357 1004.0 0.000996 935.22302 1029.69141 1080.0 0.000926 935.33832 1044.61365 1028.0 0.000973 935.49261 1065.40112 1058.0 0.000945 935.68634 1094.58337 1101.0 0.000908 935.91998 1135.30713 1142.0 0.000876 936.19397 1191.03540 1164.0 0.000859 936.50842 1264.94189 1245.0 0.000803 936.86377 1358.98254 1372.0 0.000729 937.26044 1472.57813 1546.0 0.000647 937.69806 1600.61121 1655.0 0.000604 938.17719 1730.37610 1771.0 0.000565 938.69763 1838.75317 1903.0 0.000525 939.25940 1895.79700 1909.0 0.000524 939.86212 1881.03394 1831.0 0.000546 940.50616 1800.25305 1752.0 0.000571 941.19043 1680.35400 1665.0 0.000601 941.91492 1549.73120 1484.0 0.000674 942.67963 1427.13232 1319.0 0.000758 943.48328 1321.75073 1269.0 0.000788 944.32593 1236.55115 1123.0 0.000890 945.20612 1170.88672 1101.0 0.000908 946.12390 1122.16919 1113.0 0.000898 947.07745 1087.00818 1047.0 0.000955 948.06671 1062.00928 1046.0 0.000956 949.08978 1044.24927 1026.0 0.000975 950.14569 1032.10596 1066.0 0.000938 951.23364 1022.71716 1035.0 0.000966 952.35168 1015.63690 979.0 0.001021 953.49878 1010.17944 1012.0 0.000988 954.67267 1005.90863 1045.0 0.000957 955.87256 1002.54492 995.0 0.001005 957.09576 999.89917 1013.0 0.000987 958.34070 997.83966 976.0 0.001025 959.60596 996.26880 995.0 0.001005 960.88861 995.11060 1016.0 0.000984 962.18713 994.30658 1035.0 0.000966 963.49829 993.80872 1048.0 0.000954 964.82086 993.58124 1015.0 0.000985 966.15131 993.59314 996.0 0.001004 967.48779 993.82251 997.0 0.001003 968.82684 994.25146 999.0 0.001001 970.16626 994.86926 1023.0 0.000978 971.50336 995.67017 1045.0 0.000957 972.83441 996.65454 1004.0 0.000996 974.15735 997.83331 994.0 0.001006 975.46808 999.22839 999.0 0.001001 976.76422 1000.88409 986.0 0.001014 978.04169 1002.87518 978.0 0.001022 979.29822 1005.32703 1024.0 0.000977 980.52936 1008.43103 981.0 0.001019 981.73230 1012.46417 999.0 0.001001 982.90393 1017.80103 1032.0 0.000969 984.03992 1024.88269 974.0 0.001027 985.13770 1034.17590 1055.0 0.000948 986.19287 1046.07495 1031.0 0.000970 987.20276 1060.76843 1063.0 0.000941 988.16315 1078.04260 1104.0 0.000906 989.07104 1096.98767 1145.0 0.000873 989.92310 1115.56189 1101.0 0.000908 990.71558 1130.30615 1146.0 0.000873 991.44568 1137.13672 1067.0 0.000937 992.10968 1133.76282 1122.0 0.000891 992.70496 1121.57886 1112.0 0.000899 993.22821 1104.46411 1109.0 0.000902 993.67700 1086.18103 1094.0 0.000914 994.04834 1069.12793 1066.0 0.000938 994.33978 1054.45740 1045.0 0.000957 994.54938 1042.52271 1004.0 0.000996 994.67499 1033.21021 1037.0 0.000964 994.71484 1026.15564 1056.0 0.000947 994.66748 1020.89215 993.0 0.001007 994.53186 1016.95483 975.0 0.001026 994.30731 1013.94244 1026.0 0.000975 993.99335 1011.54340 1001.0 0.000999 993.59021 1009.53540 1025.0 0.000976 993.09845 1011.53607 975.0 0.001026 992.51880 1009.97266 977.0 0.001024 991.85333 1008.49567 976.0 0.001025 991.10394 1007.06635 1013.0 0.000987 990.27374 1005.66119 1031.0 0.000970 989.36578 1004.26422 1044.0 0.000958 988.38501 1002.86597 999.0 0.001001 987.33606 1001.46051 976.0 0.001025 986.22455 1000.04480 936.0 0.001068 985.05804 998.61920 1000.0 0.001000 983.84351 997.18555 972.0 0.001029 982.59052 995.74854 990.0 0.001010 981.30823 994.31378 980.0 0.001020 980.00861 992.89020 965.0 0.001036 978.70288 991.48578 952.0 0.001050 977.40588 990.11395 984.0 0.001016 976.13202 988.78717 1006.0 0.000994 974.89734 987.51971 987.0 0.001013 973.72095 986.32996 1080.0 0.000926 972.62158 985.23553 1010.0 0.000990 971.62183 984.25806 950.0 0.001053 970.74402 983.41937 951.0 0.001052 970.01422 981.74957 1024.0 0.000977 969.45941 981.28149 972.0 0.001029 969.10968 981.03400 1031.0 0.000970 968.99622 981.03845 1002.0 0.000998 969.15381 981.32965 1080.0 0.000926 969.61908 981.94421 977.0 0.001024 970.43176 982.92242 1022.0 0.000978 971.63373 984.30609 980.0 0.001020 973.27136 986.14246 1040.0 0.000962 975.39142 988.47864 987.0 0.001013 978.04645 991.36810 997.0 0.001003 981.29272 994.86755 1000.0 0.001000 985.18646 999.03430 1038.0 0.000963 989.79315 1003.93494 982.0 0.001018 995.17584 1009.63342 957.0 0.001045 1001.40906 1016.20599 963.0 0.001038 1008.56287 1023.72369 1034.0 . . . _pd_meas_number_of_points 5750 _pd_proc_number_of_points 5750 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 1 1 o 15056.274 14702.410 0.00 5.19005 12.61 2 2 0 o 4538.447 3169.690 0.00 4.49472 2.09 3 2 1 o 15268.617 14607.191 180.00 3.39769 11.11 4 0 0 o 557741.6 536461.2 0.00 3.17824 52.90 4 2 0 o 338270.38 345498.41 180.00 2.84271 100.00 3 3 2 o 78379.28 67296.30 180.00 2.71042 20.54 4 2 2 o 276875.16 278066.91 0.00 2.59503 70.10 4 3 1 o 15802.319 13044.051 0.00 2.49322 7.61 5 2 1 o -223.755 12.326 180.00 2.32106 0.00 4 4 0 o 88.932 347.798 180.00 2.24736 0.00 5 3 2 o 567.793 15.539 0.00 2.06232 0.26 6 1 1 o 12894.489 2944.708 0.00 2.06232 2.36 6 2 0 o 16252.224 20382.346 0.00 2.01010 2.92 5 4 1 o -17.212 825.135 0.00 1.96165 0.00 6 3 1 o 10595.915 10406.275 180.00 1.87443 2.40 4 4 4 o 249690.84 229850.98 180.00 1.83496 10.40 5 4 3 o 700.664 175.930 180.00 1.79789 0.18 6 4 0 o 298750.47 310360.72 0.00 1.76297 35.80 6 3 3 o 2357.151 2284.226 0.00 1.73002 0.18 5 5 2 o 2982.941 2884.992 0.00 1.73002 0.24 7 2 1 o 4241.009 4090.968 180.00 1.73002 0.73 6 4 2 o 309600.84 313362.91 0.00 1.69884 71.32 7 3 2 o 12065.410 12439.261 180.00 1.61455 2.14 6 5 1 o 6820.144 7016.771 180.00 1.61455 1.13 8 0 0 o 643471.1 638796.8 0.00 1.58912 16.14 7 4 1 o 4596.843 3260.590 0.00 1.56486 0.94 8 2 0 o 2117.250 2389.472 0.00 1.54167 0.21 6 5 3 o 16669.201 16674.664 0.00 1.51949 2.79 6 6 0 o 59.056 48.157 0.00 1.49824 0.01 8 2 2 o 5270.922 5007.184 0.00 1.49824 0.60 8 3 1 o 591.577 546.090 180.00 1.47785 0.11 7 4 3 o 1253.622 1157.231 180.00 1.47785 0.24 7 5 2 o 10358.457 11253.962 0.00 1.43946 1.52 8 4 0 o 190640.91 191559.19 0.00 1.42135 16.44 8 4 2 o 144791.70 143364.63 180.00 1.38710 23.26 7 6 1 o 18399.891 18221.164 0.00 1.37088 2.69 6 5 5 o 631.690 629.009 180.00 1.37088 0.02 9 2 1 o 5089.376 5046.687 0.00 1.37088 0.64 6 6 4 o 159006.44 161946.45 0.00 1.35521 12.82 8 5 1 o 2845.057 3005.132 0.00 1.34007 0.47 7 5 4 o 4007.096 4232.551 0.00 1.34007 0.66 7 6 3 o 3430.034 3585.976 0.00 1.31124 0.38 9 3 2 o 2274.750 2368.840 180.00 1.31124 0.23 8 4 4 o 6236.098 4736.734 0.00 1.29751 0.56 9 4 1 o 3378.146 4057.464 0.00 1.28420 0.54 8 5 3 o 4035.961 4847.559 180.00 1.28420 0.64 8 6 0 o 211.842 290.438 180.00 1.27130 0.02 10 1 1 o 13395.530 13195.785 0.00 1.25877 0.87 7 7 2 o 1785.861 1766.813 180.00 1.25877 0.08 8 6 2 o 103.898 79.859 0.00 1.24661 0.05 10 2 0 o 1274.836 1191.658 180.00 1.24661 0.08 9 4 3 o 3168.438 3038.147 180.00 1.23479 0.48 10 3 1 o 3788.957 3883.559 0.00 1.21213 0.41 9 5 2 o 4865.104 4991.803 0.00 1.21213 0.54 7 6 5 o 493.423 499.256 0.00 1.21213 0.03 8 7 1 o 274.228 189.508 180.00 1.19068 0.04 10 4 0 o 106940.86 108664.41 0.00 1.18037 7.23 8 6 4 o 85148.81 86508.01 0.00 1.18037 11.41 9 6 1 o 3502.623 3815.131 180.00 1.17032 0.36 10 3 3 o 336.163 346.752 180.00 1.17032 0.01 10 4 2 o 131601.16 135058.02 0.00 1.16053 18.35 9 5 4 o 277.060 231.651 180.00 1.15098 0.04 8 7 3 o 324.409 271.240 0.00 1.15098 0.05 9 6 3 o 2554.925 2461.542 180.00 1.13256 0.25 11 2 1 o 1747.658 1689.249 180.00 1.13256 0.16 10 5 1 o 1708.566 1651.806 0.00 1.13256 0.15 8 8 0 o 419248.9 423289.9 0.00 1.12368 14.15 11 3 2 o 1893.114 1808.745 180.00 1.09823 0.18 7 7 6 o 4211.001 3991.951 0.00 1.09823 0.23 10 5 3 o 3371.638 3202.444 180.00 1.09823 0.35 9 7 2 o 6265.395 5921.419 180.00 1.09823 0.71 10 6 0 o 69.672 31.292 0.00 1.09013 0.02 8 6 6 o 1231.743 941.091 0.00 1.09013 0.11 11 4 1 o 1675.911 1606.442 180.00 1.08220 0.24 8 7 5 o 275.398 263.982 0.00 1.08220 0.04 10 6 2 o 722.742 898.593 180.00 1.07444 0.11 9 6 5 o 1745.917 1858.828 180.00 1.06685 0.16 12 0 0 o 77657.96 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