data_SMNMO-REPEAT_publ _pd_block_id 2013-05-29T10:24|SMNMO-REPEAT|n_Sm-Series_SmNMO_Re| _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2013-05-29T10:24 _audit_author_name E:\Rietveld\Manganates\Slowscan\Sm-Series\SmNMO\Re _audit_update_record ; 2013-05-29T10:24 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 16 _refine_ls_goodness_of_fit_all 1.35 _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 ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall "P 21/n" _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn 7.570 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _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 Monoclinic _cell_length_a 5.34691(26) _cell_length_b 5.50768(29) _cell_length_c 7.6040(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.042(9) _cell_angle_gamma 90.0 _cell_volume 223.932(27) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 21/n" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Sm Sm1 0.51152 0.55445 0.25271 1.0 Uiso 0.00743 4 Ni Ni2 0.0 0.5 0.0 1.0 Uiso 0.00037 2 Mn Mn3 0.5 0.0 0.0 1.0 Uiso 0.02131 2 O O4 0.2313 0.25015 -0.03538 1.0 Uiso 0.025 4 O O5 0.29339 0.69346 -0.06241 1.0 Uiso 0.025 4 O O6 0.40555 -0.02187 0.2307 1.0 Uiso 0.025 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Mn Ni O6 Sm2" _chemical_formula_weight 510.43 _cell_formula_units_Z 2 # 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 Sm1 Sm1 3.92508(14) . 2_545 N Sm1 Sm1 3.92508(14) . 2_555 N Sm1 Sm1 3.75359(14) . 2_645 N Sm1 Sm1 3.75359(14) . 2_655 N Sm1 Sm1 3.89156(20) . -1_665 N Sm1 Sm1 3.81045(19) . -1_666 N Sm1 Ni2 3.35487(27) . 1_555 N Sm1 Ni2 3.25756(27) . 1_655 N Sm1 Ni2 3.09224(12) . 2_555 N Sm1 Mn3 3.11739(12) . 1_565 N Sm1 Mn3 3.33376(27) . 2_555 N Sm1 Mn3 3.23118(26) . 2_655 N Sm1 O4 2.73346(18) . 2_555 N Sm1 O4 2.40489(16) . -1_665 N Sm1 O4 2.60561(14) . -2_555 N Sm1 O5 2.77200(19) . 1_555 N Sm1 O5 2.24692(13) . -1_665 N Sm1 O5 2.48446(15) . -2_565 N Sm1 O6 2.40712(12) . 1_565 N Sm1 O6 2.27289(11) . 2_555 N Ni2 Sm1 3.25756(27) . 1_455 N Ni2 Sm1 3.35487(27) . 1_555 N Ni2 Sm1 3.09224(12) . 2_545 N Ni2 Sm1 3.35487(27) . -1_565 N Ni2 Sm1 3.25756(27) . -1_665 N Ni2 Sm1 3.09224(12) . -2_464 N Ni2 O4 1.86978(7) . 1_555 N Ni2 O4 1.86978(7) . -1_565 N Ni2 O5 1.95513(9) . 1_555 N Ni2 O5 1.95513(9) . -1_565 N Ni2 O6 2.11216(13) . 2_555 N Ni2 O6 2.11216(13) . -2_454 N Mn3 Sm1 3.11739(12) . 1_545 N Mn3 Sm1 3.33376(27) . 2_545 N Mn3 Sm1 3.23118(26) . 2_645 N Mn3 Sm1 3.11739(12) . -1_665 N Mn3 Sm1 3.23118(26) . -2_454 N Mn3 Sm1 3.33376(27) . -2_554 N Mn3 O4 2.00850(8) . 1_555 N Mn3 O4 2.00850(8) . -1_655 N Mn3 O5 2.07250(9) . 1_545 N Mn3 O5 2.07250(9) . -1_665 N Mn3 O6 1.82986(11) . 1_555 N Mn3 O6 1.82986(11) . -1_655 N O4 Sm1 2.73346(18) . 2_545 N O4 Sm1 2.40489(16) . -1_665 N O4 Sm1 2.60561(14) . -2_454 N O4 Ni2 1.86978(7) . 1_555 N O4 Mn3 2.00850(8) . 1_555 N O5 Sm1 2.77200(19) . 1_555 N O5 Sm1 2.24692(13) . -1_665 N O5 Sm1 2.48446(15) . -2_464 N O5 Ni2 1.95513(9) . 1_555 N O5 Mn3 2.07250(9) . 1_565 N O6 Sm1 2.40712(12) . 1_545 N O6 Sm1 2.27289(11) . 2_545 N O6 Ni2 2.11216(13) . 2_545 N O6 Mn3 1.82986(11) . 1_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Sm1 O4 117.0804(30) -1_665 . -2_666 N O4 Sm1 O5 64.115(5) -1_665 . -1_665 N O4 Sm1 O5 77.9843(35) -1_665 . -2_676 N O4 Sm1 O6 69.7012(31) -1_665 . 1_565 N O4 Sm1 O6 133.033(5) -1_665 . 2_555 N O4 Sm1 O5 78.325(4) -2_666 . -1_665 N O4 Sm1 O5 74.736(5) -2_666 . -2_676 N O4 Sm1 O6 140.6399(16) -2_666 . 1_565 N O4 Sm1 O6 106.780(5) -2_666 . 2_555 N O5 Sm1 O5 114.9798(33) -1_665 . -2_676 N O5 Sm1 O6 130.8214(21) -1_665 . 1_565 N O5 Sm1 O6 112.294(5) -1_665 . 2_555 N O5 Sm1 O6 68.913(4) -2_676 . 1_565 N O5 Sm1 O6 131.816(4) -2_676 . 2_555 N O6 Sm1 O6 87.2617(18) 1_565 . 2_555 N O4 Ni2 O4 180.0 1_555 . -1_565 N O4 Ni2 O5 80.518(4) 1_555 . 1_555 N O4 Ni2 O5 99.482(4) 1_555 . -1_565 N O4 Ni2 O6 86.550(5) 1_555 . 2_555 N O4 Ni2 O6 93.450(5) 1_555 . -2_565 N O4 Ni2 O5 99.482(4) -1_565 . 1_555 N O4 Ni2 O5 80.518(4) -1_565 . -1_565 N O4 Ni2 O6 93.450(5) -1_565 . 2_555 N O4 Ni2 O6 86.550(5) -1_565 . -2_565 N O5 Ni2 O5 180.0 1_555 . -1_565 N O5 Ni2 O6 94.306(7) 1_555 . 2_555 N O5 Ni2 O6 85.694(7) 1_555 . -2_565 N O5 Ni2 O6 85.694(7) -1_565 . 2_555 N O5 Ni2 O6 94.306(7) -1_565 . -2_565 N O6 Ni2 O6 179.9802 2_555 . -2_565 N O4 Mn3 O4 180.0 1_555 . -1_655 N O4 Mn3 O5 98.453(4) 1_555 . 1_545 N O4 Mn3 O5 81.547(4) 1_555 . -1_665 N O4 Mn3 O6 88.606(6) 1_555 . 1_555 N O4 Mn3 O6 91.394(6) 1_555 . -1_655 N O4 Mn3 O5 81.547(4) -1_655 . 1_545 N O4 Mn3 O5 98.453(4) -1_655 . -1_665 N O4 Mn3 O6 91.394(6) -1_655 . 1_555 N O4 Mn3 O6 88.606(6) -1_655 . -1_655 N O5 Mn3 O5 180.0 1_545 . -1_665 N O5 Mn3 O6 91.058(4) 1_545 . 1_555 N O5 Mn3 O6 88.942(4) 1_545 . -1_655 N O5 Mn3 O6 88.942(4) -1_665 . 1_555 N O5 Mn3 O6 91.058(4) -1_665 . -1_655 N O6 Mn3 O6 179.972 1_555 . -1_655 N Sm1 O4 Sm1 96.9511(35) -1_665 . -2_454 N Sm1 O4 Ni2 98.518(5) -1_665 . 1_555 N Sm1 O4 Mn3 89.410(5) -1_665 . 1_555 N Sm1 O4 Ni2 105.353(5) -2_565 . 1_555 N Sm1 O4 Mn3 87.904(6) -2_565 . 1_555 N Ni2 O4 Mn3 163.4790(11) 1_555 . 1_555 N Sm1 O5 Sm1 104.886(4) -1_665 . -2_464 N Sm1 O5 Ni2 101.426(6) -1_665 . 1_555 N Sm1 O5 Mn3 113.256(4) -1_665 . 1_565 N Sm1 O5 Ni2 87.445(4) -2_575 . 1_555 N Sm1 O5 Mn3 89.848(5) -2_575 . 1_565 N Ni2 O5 Mn3 144.6908(22) 1_555 . 1_565 N Sm1 O6 Sm1 113.9736(7) 1_545 . 2_545 N Sm1 O6 Ni2 86.0894(21) 1_545 . 2_545 N Sm1 O6 Mn3 93.7459(20) 1_545 . 1_555 N Sm1 O6 Ni2 99.761(8) 2_545 . 2_545 N Sm1 O6 Mn3 108.211(8) 2_545 . 1_555 N Ni2 O6 Mn3 149.2884(20) 2_545 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Sm 4.0 0.000 0.000 24.0042 2.47274 19.4258 0.19645 13.4396 14.3996 2.89604 128.007 2.20963 International_Tables_Vol_C Ni 2.0 0.000 0.000 12.8376 3.87850 7.29200 0.25650 4.44380 12.1763 2.38000 66.3421 1.03410 International_Tables_Vol_C Mn 2.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 International_Tables_Vol_C O 12.0 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 0.7 _diffrn_radiation_wavelength 1.5405 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0364 _pd_proc_ls_prof_wR_factor 0.0467 _pd_proc_ls_prof_wR_expected 0.0346 _refine_ls_R_Fsqd_factor 0.15402 _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 791.893 2: 127.265 3: 8.38996 4: -14.0165 5: 7.46369 6: -4.58729 7: 7.19007 8: -8.71428 9: 6.88328 10: -2.25798 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_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) = 10.675 #2(GV) = 0.979 #3(GW) = 7.901 #4(LX) = 5.287 #5(LY) = 11.846 #6(trns) = -1.800 #7(asym) = 0.0000 #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 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_info_datetime 2013-05-29T10:24:23 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.011 _pd_meas_2theta_range_max 89.979 _pd_meas_2theta_range_inc 0.017 _pd_proc_2theta_range_min 9.97501 _pd_proc_2theta_range_max 89.94302 _pd_proc_2theta_range_inc 0.017 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 709.0 0.001410 724.13104 724.13202 673.0 0.001486 723.46283 723.46381 764.0 0.001309 722.79919 722.80005 704.0 0.001420 722.14038 722.14124 710.0 0.001408 721.48602 721.48700 703.0 0.001422 720.83624 720.83722 741.0 0.001350 720.19128 720.19214 698.0 0.001433 719.55072 719.55145 715.0 0.001399 718.91467 718.91553 755.0 0.001325 718.28308 718.28387 776.0 0.001289 717.65613 717.65692 681.0 0.001468 717.03369 717.03442 678.0 0.001475 716.41565 716.41638 715.0 0.001399 715.80194 715.80267 718.0 0.001393 715.19269 715.19336 726.0 0.001377 714.58795 714.58856 740.0 0.001351 713.98737 713.98810 720.0 0.001389 713.39142 713.39203 697.0 0.001435 712.79968 712.80023 715.0 0.001399 712.21222 712.21277 725.0 0.001379 711.62891 711.62964 726.0 0.001377 711.05017 711.05072 710.0 0.001408 710.47559 710.47614 720.0 0.001389 709.90527 709.90594 753.0 0.001328 709.33905 709.33972 708.0 0.001412 708.77698 708.77765 707.0 0.001414 708.21942 708.21997 719.0 0.001391 707.66565 707.66632 745.0 0.001342 707.11627 707.11676 710.0 0.001408 706.57092 706.57141 658.0 0.001520 706.02966 706.03009 711.0 0.001406 705.49249 705.49304 722.0 0.001385 704.95941 704.95984 684.0 0.001462 704.43030 704.43085 702.0 0.001425 703.90515 703.90576 663.0 0.001508 703.38422 703.38464 636.0 0.001572 702.86713 702.86774 690.0 0.001449 702.35425 702.35461 739.0 0.001353 701.84509 701.84552 678.0 0.001475 701.33997 701.34039 719.0 0.001391 700.83862 700.83899 702.0 0.001425 700.34131 700.34180 698.0 0.001433 699.84778 699.84814 700.0 0.001429 699.35809 699.35858 694.0 0.001441 698.87250 698.87286 693.0 0.001443 698.39038 698.39081 678.0 0.001475 697.91217 697.91266 709.0 0.001410 697.43787 697.43842 687.0 0.001456 696.96735 696.96765 708.0 0.001412 696.50043 696.50079 714.0 0.001401 696.03735 696.03766 660.0 0.001515 695.57782 695.57825 727.0 0.001376 695.12225 695.12256 714.0 0.001401 694.67017 694.67053 724.0 0.001381 694.22180 694.22217 639.0 0.001565 693.77710 693.77747 672.0 0.001488 693.33606 693.33643 670.0 0.001493 692.89844 692.89893 708.0 0.001412 692.46466 692.46503 711.0 0.001406 692.03442 692.03473 645.0 0.001550 691.60760 691.60785 764.0 0.001309 691.18439 691.18475 616.0 0.001623 690.76477 690.76495 652.0 0.001534 690.34845 690.34882 710.0 0.001408 689.93579 689.93610 703.0 0.001422 689.52655 689.52686 699.0 0.001431 689.12085 689.12109 712.0 0.001404 688.71844 688.71881 736.0 0.001359 688.31964 688.31982 680.0 0.001471 687.92407 687.92438 642.0 0.001558 687.53198 687.53217 684.0 0.001462 687.14319 687.14349 666.0 0.001502 686.75775 686.75812 695.0 0.001439 686.37579 686.37598 691.0 0.001447 685.99701 685.99731 714.0 0.001401 685.62164 685.62189 717.0 0.001395 685.24951 685.24969 692.0 0.001445 684.88049 684.88092 696.0 0.001437 684.51501 684.51526 684.0 0.001462 684.15265 684.15295 689.0 0.001451 683.79358 683.79376 643.0 0.001555 683.43762 683.43787 668.0 0.001497 683.08478 683.08502 713.0 0.001403 682.73529 682.73560 676.0 0.001479 682.38892 682.38904 691.0 0.001447 682.04559 682.04584 687.0 0.001456 681.70544 681.70563 667.0 0.001499 681.36853 681.36871 689.0 0.001451 681.03467 681.03479 670.0 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0.001037 903.04163 942.97656 999.0 0.001001 903.08704 947.66138 998.0 0.001002 903.13251 952.43475 888.0 0.001126 903.17798 957.15149 963.0 0.001038 903.22339 961.72595 1014.0 0.000986 903.26892 966.20813 947.0 0.001056 903.31451 970.75293 968.0 0.001033 903.36011 975.54395 968.0 0.001033 903.40570 980.75134 970.0 0.001031 903.45142 986.44873 1016.0 0.000984 903.49695 992.66644 956.0 0.001046 903.54279 999.39722 1073.0 0.000932 903.58832 1006.61469 1086.0 0.000921 903.63409 1013.92419 1118.0 0.000894 903.67987 1020.91150 1029.0 0.000972 903.72565 1026.85181 1128.0 0.000887 903.77148 1030.87976 1054.0 0.000949 903.81726 1032.32593 1057.0 0.000946 903.86328 1030.88245 1078.0 0.000928 903.90906 1027.16309 992.0 0.001008 903.95502 1022.18787 1036.0 0.000965 904.00098 1017.12085 1111.0 0.000900 904.04681 1012.87823 1017.0 0.000983 904.09296 1010.21210 968.0 0.001033 904.13898 1009.25800 1069.0 0.000935 904.18500 1009.83148 1075.0 0.000930 904.23114 1011.38629 975.0 0.001026 904.27728 1013.05823 975.0 0.001026 904.32343 1013.83972 967.0 0.001034 904.36951 1012.83612 1083.0 0.000923 904.41577 1009.52734 939.0 0.001065 904.46204 1003.86737 1007.0 0.000993 904.50824 996.27325 1016.0 0.000984 904.55463 987.42688 1013.0 0.000987 904.60089 978.12799 1037.0 0.000964 904.64728 969.02948 961.0 0.001041 904.69366 960.57184 915.0 0.001093 904.73993 953.01428 969.0 0.001032 904.78656 946.42291 976.0 0.001025 904.83295 940.79626 924.0 0.001082 904.87952 936.05524 902.0 0.001109 904.92603 932.09698 942.0 0.001062 904.97260 928.82269 976.0 0.001025 905.01929 926.11786 990.0 0.001010 905.06586 923.88940 918.0 0.001089 905.11249 921.94000 954.0 0.001048 905.15918 920.40887 921.0 0.001086 905.20587 919.12878 934.0 0.001071 905.25269 918.04718 903.0 0.001107 905.29944 917.12793 856.0 0.001168 905.34631 916.33990 924.0 0.001082 905.39307 915.66022 913.0 0.001095 905.44000 915.07098 871.0 0.001148 905.48700 914.56311 839.0 0.001192 905.53394 914.11816 874.0 0.001144 905.58093 913.73230 890.0 0.001124 905.62793 913.39832 884.0 0.001131 905.67480 913.11316 909.0 0.001100 905.72198 912.87225 894.0 0.001119 905.76910 912.67401 864.0 0.001157 905.81628 912.51691 873.0 0.001145 905.86353 912.40033 886.0 0.001129 905.91064 912.32642 874.0 0.001144 905.95801 912.29767 910.0 0.001099 906.00513 912.31836 952.0 0.001050 906.05249 912.39545 952.0 0.001050 906.09991 912.53790 880.0 0.001136 906.14728 912.75604 943.0 0.001060 906.19476 913.06396 975.0 0.001026 906.24207 913.38312 961.0 0.001041 906.28961 913.91840 928.0 0.001078 906.33722 914.59113 952.0 0.001050 906.38470 915.32355 973.0 0.001028 906.43231 916.30951 954.0 0.001048 906.47992 917.45282 969.0 0.001032 906.52753 918.73401 936.0 0.001068 906.57538 919.99292 926.0 0.001080 906.62317 921.36548 955.0 0.001047 906.67090 922.61328 921.0 0.001086 906.71863 923.58350 864.0 0.001157 906.76648 924.07928 947.0 0.001056 906.81439 924.22913 920.0 0.001087 906.86237 923.96301 923.0 0.001083 906.91028 922.93768 848.0 0.001179 906.95831 922.01746 964.0 0.001037 907.00629 920.55420 930.0 0.001075 907.05438 919.26556 903.0 0.001107 907.10242 917.93298 961.0 0.001041 907.15063 916.64075 874.0 0.001144 907.19873 915.45245 910.0 0.001099 907.24701 914.39911 919.0 0.001088 907.29523 913.48981 883.0 0.001133 907.34357 912.72266 914.0 0.001094 907.39191 912.08423 881.0 0.001135 907.44031 911.56061 904.0 0.001106 907.48865 910.75336 896.0 0.001116 907.53711 910.42065 880.0 0.001136 907.58557 910.15527 942.0 0.001062 907.63409 909.65070 1002.0 0.000998 907.68268 909.49310 909.0 0.001100 907.73120 909.37054 926.0 0.001080 907.77991 909.27637 935.0 0.001070 907.82849 909.20557 915.0 0.001093 907.87726 909.15399 863.0 0.001159 907.92603 909.11865 879.0 0.001138 907.97479 909.09766 925.0 0.001081 908.02356 909.08960 913.0 0.001095 908.07239 909.09406 920.0 0.001087 908.12140 909.11017 938.0 0.001066 908.17035 909.13812 953.0 0.001049 908.21924 909.17786 920.0 0.001087 908.26831 909.39197 907.0 0.001103 908.31738 909.46069 901.0 0.001110 908.36646 909.54132 904.0 0.001106 908.41565 909.63251 864.0 0.001157 908.46466 909.73181 844.0 0.001185 908.51398 909.83496 823.0 0.001215 908.56329 909.93494 858.0 0.001166 908.61249 910.02283 915.0 0.001093 908.66193 910.09021 954.0 0.001048 908.71118 910.12994 894.0 0.001119 908.76056 910.14185 867.0 0.001153 908.81006 910.13141 892.0 0.001121 908.85962 910.10706 916.0 0.001092 908.90906 910.07782 909.0 0.001100 908.95862 910.05109 901.0 0.001110 909.00830 910.03082 906.0 0.001104 909.05792 910.02039 920.0 0.001087 909.10760 910.01984 909.0 0.001100 909.15735 910.03003 924.0 0.001082 909.20709 910.05017 905.0 0.001105 909.25684 910.08008 899.0 0.001112 909.30682 910.11920 895.0 0.001117 909.35675 910.16705 907.0 0.001103 909.40662 910.22339 858.0 0.001166 909.45648 910.28766 868.0 0.001152 909.50659 910.35992 897.0 0.001115 909.55664 910.43945 941.0 0.001063 909.60675 910.52606 990.0 0.001010 909.65680 910.61896 830.0 0.001205 909.70703 910.71680 865.0 0.001156 909.75720 910.81732 910.0 0.001099 909.80731 910.91785 903.0 0.001107 909.85773 911.01508 934.0 0.001071 909.90808 911.10510 901.0 0.001110 909.95837 911.18549 864.0 0.001157 910.00897 911.17163 877.0 0.001140 910.05939 911.23596 867.0 0.001153 910.10980 911.29645 923.0 0.001083 910.16028 911.35834 922.0 0.001085 910.21088 911.42554 928.0 0.001078 910.26141 911.45227 931.0 0.001074 910.31219 911.53986 921.0 0.001086 910.36285 911.63916 946.0 0.001057 910.41364 911.75165 974.0 0.001027 910.46436 911.87854 935.0 0.001070 910.51508 912.02173 883.0 0.001133 910.56592 912.18304 876.0 0.001142 910.61694 912.36554 886.0 0.001129 910.66785 912.57281 825.0 0.001212 910.71887 912.81042 838.0 0.001193 910.76984 913.08569 922.0 0.001085 910.82092 913.40704 926.0 0.001080 910.87201 913.78723 917.0 0.001091 910.92316 914.23962 877.0 0.001140 910.97424 914.78174 872.0 0.001147 911.02551 915.43402 901.0 0.001110 911.07672 916.21655 920.0 0.001087 911.12805 917.15277 892.0 0.001121 911.17938 918.26166 887.0 0.001127 911.23083 919.56085 898.0 0.001114 911.28223 921.06036 927.0 0.001079 911.33368 922.75018 949.0 0.001054 911.38513 924.60004 941.0 0.001063 911.43665 926.52972 932.0 0.001073 911.48834 928.40552 956.0 0.001046 911.53992 930.02832 977.0 0.001024 911.59149 931.15521 885.0 0.001130 911.64331 931.58484 915.0 0.001093 911.69489 931.23553 917.0 0.001091 911.74670 930.19330 914.0 0.001094 911.79852 928.66180 938.0 0.001066 911.85028 926.88330 907.0 0.001103 911.90222 925.05359 938.0 0.001066 911.95410 923.31049 989.0 0.001011 912.00598 921.72546 915.0 0.001093 912.05811 920.77826 910.0 0.001099 912.11011 919.59381 942.0 0.001062 912.16223 919.03760 872.0 0.001147 912.21442 918.23547 899.0 0.001112 912.26642 917.58624 921.0 0.001086 912.31866 917.06799 850.0 0.001176 912.37091 916.66022 848.0 0.001179 912.42316 916.34235 909.0 0.001100 912.47552 916.09821 931.0 0.001074 912.52777 915.91278 899.0 0.001112 912.58020 915.77417 887.0 0.001127 912.63263 915.67358 892.0 0.001121 912.68512 915.60364 869.0 0.001151 912.73755 915.55884 890.0 0.001124 912.78998 915.53485 893.0 0.001120 912.84265 915.52899 909.0 0.001100 912.89532 915.53888 917.0 0.001091 912.94794 915.56238 894.0 0.001119 913.00061 915.59851 960.0 0.001042 913.05322 915.64624 937.0 0.001067 913.10602 915.70477 916.0 0.001092 913.15881 915.77368 945.0 0.001058 913.21161 915.85229 964.0 0.001037 913.26453 915.94086 956.0 0.001046 913.31738 916.03931 860.0 0.001163 913.37024 916.14758 951.0 0.001052 913.42328 916.26282 932.0 0.001073 913.47626 916.39142 955.0 0.001047 913.52930 916.53058 956.0 0.001046 913.58234 916.68091 936.0 0.001068 913.63544 916.84338 901.0 0.001110 913.68860 917.01831 920.0 0.001087 913.74182 917.20728 918.0 0.001089 913.79492 917.41071 939.0 0.001065 913.84814 917.63062 922.0 0.001085 913.90149 917.86841 891.0 0.001122 913.95477 918.12585 904.0 0.001106 914.00806 918.40540 934.0 0.001071 914.06140 918.70923 931.0 0.001074 914.11481 919.04053 921.0 0.001086 914.16833 919.40308 959.0 0.001043 914.22174 919.80090 908.0 0.001101 914.27521 920.23962 931.0 0.001074 914.32880 920.72449 931.0 0.001074 914.38226 921.26404 927.0 0.001079 914.43597 921.86871 953.0 0.001049 914.48950 922.54987 957.0 0.001045 914.54321 923.32562 950.0 0.001053 914.59686 924.21533 952.0 0.001050 914.65045 925.24756 954.0 0.001048 914.70435 926.45990 923.0 0.001083 914.75818 928.23871 905.0 0.001105 914.81189 929.96729 969.0 0.001032 914.86560 932.04547 965.0 0.001036 914.91949 934.55707 887.0 0.001127 914.97345 937.59949 926.0 0.001080 915.02740 941.26788 940.0 0.001064 915.08136 946.02557 905.0 0.001105 915.13531 951.27551 960.0 0.001042 915.18921 957.28180 943.0 0.001060 915.24341 964.42682 960.0 0.001042 915.29730 972.50250 993.0 0.001007 915.35144 981.38348 976.0 0.001025 915.40546 990.72028 1014.0 0.000986 915.45959 999.93976 991.0 0.001009 915.51373 1008.19305 983.0 0.001017 915.56805 1014.43890 1026.0 0.000975 915.62231 1017.70313 968.0 0.001033 915.67651 1017.43475 1053.0 0.000950 915.73071 1013.70648 937.0 0.001067 915.78510 1007.17249 939.0 0.001065 915.83929 998.84857 962.0 0.001040 915.89362 989.73090 982.0 0.001018 915.94794 980.64618 991.0 0.001009 916.00232 972.11658 998.0 0.001002 916.05676 964.41132 954.0 0.001048 916.11115 957.66852 952.0 0.001050 916.16547 951.89783 949.0 0.001054 916.22009 947.02521 966.0 0.001035 916.27448 942.97296 1009.0 0.000991 916.32904 939.63568 951.0 0.001052 916.38348 936.91656 1003.0 0.000997 916.43805 934.70911 955.0 0.001047 916.49255 932.92749 996.0 0.001004 916.54718 931.48999 988.0 0.001012 916.60181 930.32928 970.0 0.001031 916.65649 929.39471 954.0 0.001048 916.71100 928.64124 935.0 0.001070 916.76569 928.03784 959.0 0.001043 916.82025 927.55896 958.0 0.001044 916.87512 927.18579 912.0 0.001096 916.92969 926.90564 927.0 0.001079 916.98450 926.70831 939.0 0.001065 917.03912 926.58771 943.0 0.001060 917.09381 926.53961 914.0 0.001094 917.14856 926.73895 959.0 0.001043 917.20331 926.83801 971.0 0.001030 917.25824 927.01105 905.0 0.001105 917.31299 927.26276 860.0 0.001163 917.36780 927.76147 871.0 0.001148 917.42261 928.20325 908.0 0.001101 917.47729 928.75891 943.0 0.001060 917.53229 929.45068 942.0 0.001062 917.58710 930.30396 969.0 0.001032 917.64191 931.35419 961.0 0.001041 917.69678 932.64484 907.0 0.001103 917.75165 934.22314 938.0 0.001066 917.80658 936.15045 948.0 0.001055 917.86151 938.48608 903.0 0.001107 917.91632 941.29913 918.0 0.001089 917.97125 944.65997 1013.0 0.000987 918.02618 948.61810 962.0 0.001040 918.08099 953.21936 912.0 0.001096 918.13599 958.44849 1013.0 0.000987 918.19092 964.23566 1002.0 0.000998 918.24585 970.40692 1004.0 0.000996 918.30072 976.63013 960.0 0.001042 918.35590 982.47406 1020.0 0.000980 918.41064 987.42883 962.0 0.001040 918.46558 991.08716 999.0 0.001001 918.52063 993.21472 955.0 0.001047 918.57544 993.73608 962.0 0.001040 918.63049 992.65686 976.0 0.001025 918.68530 990.02191 973.0 0.001028 918.74030 985.97534 946.0 0.001057 918.79535 980.82690 1018.0 0.000982 918.85016 975.04535 1035.0 0.000966 918.90515 969.09692 971.0 0.001030 918.95996 963.38239 953.0 0.001049 919.01495 958.14264 920.0 0.001087 919.06989 953.49304 948.0 0.001055 919.12482 949.46979 893.0 0.001120 919.17975 946.03412 975.0 0.001026 919.23462 942.69165 998.0 0.001002 919.28949 940.29950 967.0 0.001034 919.34436 937.88531 928.0 0.001078 919.39923 936.28870 891.0 0.001122 919.45404 935.01984 955.0 0.001047 919.50885 934.03735 898.0 . . . 918.0 . . . 948.0 . . . 1020.0 . . . _pd_meas_number_of_points 4705 _pd_proc_number_of_points 4705 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 0 1 1 o 368.519 86.993 180.00 4.46054 1.69 1 0 -1 o 962.230 152.595 180.00 4.37536 2.76 1 0 1 o 1141.055 476.561 0.00 4.37232 2.18 1 1 0 o 8252.265 9227.911 0.00 3.83641 27.99 0 0 2 o 9390.574 12411.492 180.00 3.80202 15.09 1 1 -1 o 3868.414 4707.521 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