#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:02:24 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1342 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500025.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4500025 loop_ _publ_author_name 'Takeuchi, Kenneth J.' 'Yau, Shali Z.' 'Menard, Melissa C.' 'Marschilok, Amy C.' 'Takeuchi, Esther S.' _publ_section_title ; Synthetic Control of Composition and Crystallite Size of Silver Hollandite, AgxMn8O16: Impact on Electrochemistry ; _journal_issue 10 _journal_name_full 'ACS Applied Materials & Interfaces' _journal_page_first 5547 _journal_page_last 5554 _journal_paper_doi 10.1021/am301443g _journal_volume 4 _journal_year 2012 _chemical_formula_sum 'Ag1.56 Mn8 O16' _chemical_formula_weight 863.80 _space_group_IT_number 87 _space_group_name_Hall '-I 4' _space_group_name_H-M_alt 'I 4/m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m' _audit_creation_date 2012-02-18T22:06 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-02-18T22:06 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 9.756(10) _cell_length_b 9.756 _cell_length_c 2.858(6) _cell_measurement_temperature 25 _cell_volume 272.0(6) _computing_structure_refinement GSAS _diffrn_ambient_temperature 25 _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2012-02-18T22:06|MM3955B_2|mmenard|Rigaku_Ultima_IV _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 100.0 _pd_meas_2theta_range_min 10.0 _pd_meas_number_of_points 4501 _pd_phase_name 'from F:/Ag-Hollandite/XRD/Ag Hollandite_Rietvled/mm3955B/Ag1.8Mn8O' _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 99.94982 _pd_proc_2theta_range_min 9.94982 _pd_proc_info_datetime 2012-02-18T22:06:25 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 21.6876 2: -15.7470 3: 4.01597 4: -0.456393 5: 1.44971 6: -0.277835 ; _pd_proc_ls_peak_cutoff 0.02500 _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) = 1226.240 #2(GV) = 0.000 #3(GW) = 1.218 #4(LX) = 201.118 #5(LY) = 4.773 #6(trns) = 9.763 #7(asym) = 1.8771 #8(shft) = -4.6142 #9(GP) = 0.000 #10(stec)= 3.90 #11(ptec)= -141.99 #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 0.0250 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.1647 _pd_proc_ls_prof_wR_expected 0.1617 _pd_proc_ls_prof_wR_factor 0.2097 _pd_proc_number_of_points 4501 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.30 _refine_ls_matrix_type full _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.15335 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.014 _reflns_d_resolution_low 6.899 _reflns_limit_h_max 10 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min 0 _reflns_number_total 85 _cod_data_source_file am301443g_si_002.cif _cod_data_source_block MM3955B_2_publ _cod_original_cell_volume 272.0(8) _cod_database_code 4500025 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-z+1/2 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 Ag Ag1 0.0 0.0 0.0 0.78 Uiso 0.0273 2 Mn Mn1 0.1493 0.3321 0.5 1.0 Uiso 0.0068 8 O O1 0.15991 0.20745 0.0 1.0 Uiso 0.0095 8 O O2 0.13106 0.47081 0.0 1.0 Uiso 0.0094 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ag 1.56 0.000 0.000 19.2808 0.64460 16.6885 7.47260 4.80450 24.6605 1.04630 99.8156 5.17900 International_Tables_Vol_C Mn 8.0 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 16.0 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 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 Ag1 Ag1 Ag1 180.0 1_554 . 1_556 N O1 Mn1 O1 98.99(17) 1_555 . 1_556 N O1 Mn1 O1 79.321(18) 1_555 . 103_555 N O1 Mn1 O2 84.17(17) 1_555 . 1_555 N O1 Mn1 O2 176.3618(22) 1_555 . 1_556 N O1 Mn1 O2 100.648(18) 1_555 . 104_455 N O1 Mn1 O1 79.321(18) 1_556 . 103_555 N O1 Mn1 O2 176.3619(22) 1_556 . 1_555 N O1 Mn1 O2 84.17(17) 1_556 . 1_556 N O1 Mn1 O2 100.648(18) 1_556 . 104_455 N O1 Mn1 O2 103.132(21) 103_555 . 1_555 N O1 Mn1 O2 103.132(21) 103_555 . 1_556 N O1 Mn1 O2 180.0 103_555 . 104_455 N O2 Mn1 O2 92.62(17) 1_555 . 1_556 N O2 Mn1 O2 76.901(20) 1_555 . 104_455 N O2 Mn1 O2 76.901(20) 1_556 . 104_455 N Mn1 O1 Mn1 98.99(17) 1_554 . 1_555 N Mn1 O1 Mn1 100.679(18) 1_554 . 103_554 N Mn1 O1 Mn1 100.679(18) 1_555 . 103_554 N Mn1 O2 Mn1 92.62(17) 1_554 . 1_555 N Mn1 O2 Mn1 130.73(8) 1_554 . 102_554 N Mn1 O2 Mn1 130.73(8) 1_555 . 102_554 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 Ag1 2.858(6) . 1_554 N Ag1 Ag1 2.858(6) . 1_556 N Ag1 O1 2.555(5) . 1_555 N Ag1 O1 2.555(5) . 2_555 N Ag1 O1 2.555(5) . 3_555 N Ag1 O1 2.555(5) . 4_555 N Mn1 Mn1 2.858(6) . 1_554 N Mn1 Mn1 2.858(6) . 1_556 N Mn1 Mn1 2.910(5) . 103_554 N Mn1 Mn1 2.910(5) . 103_555 N Mn1 O1 1.8791(28) . 1_555 N Mn1 O1 1.8791(28) . 1_556 N Mn1 O1 1.901(4) . 103_555 N Mn1 O2 1.9760(29) . 1_555 N Mn1 O2 1.9760(29) . 1_556 N Mn1 O2 1.778(4) . 104_455 N O1 Ag1 2.555(5) . 1_555 N O1 Mn1 1.8791(28) . 1_554 N O1 Mn1 1.8791(28) . 1_555 N O1 Mn1 1.901(4) . 103_554 N O2 Mn1 1.9760(29) . 1_554 N O2 Mn1 1.9760(29) . 1_555 N O2 Mn1 1.778(4) . 102_554 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 54.0 0.01852 43.63451 44.06517 39.0 0.02564 43.60516 44.04122 60.0 0.01667 43.57586 44.01740 55.0 0.01818 43.54659 43.99371 57.0 0.01754 43.51735 43.97017 42.0 0.02381 43.48816 43.94678 49.0 0.02041 43.45901 43.92352 65.0 0.01538 43.42990 43.90042 61.0 0.01639 43.40083 43.87746 58.0 0.01724 43.37179 43.85467 61.0 0.01639 43.34280 43.83203 59.0 0.01695 43.31384 43.80954 49.0 0.02041 43.28492 43.78722 39.0 0.02564 43.25604 43.76506 42.0 0.02381 43.22720 43.74308 49.0 0.02041 43.19840 43.72125 53.0 0.01887 43.16964 43.69961 52.0 0.01923 43.14091 43.67814 49.0 0.02041 43.11222 43.65686 39.0 0.02564 43.08358 43.63575 55.0 0.01818 43.05497 43.61483 51.0 0.01961 43.02639 43.59411 60.0 0.01667 42.99786 43.57358 44.0 0.02273 42.96936 43.55325 48.0 0.02083 42.94091 43.53312 52.0 0.01923 42.91249 43.51320 44.0 0.02273 42.88411 43.49349 53.0 0.01887 42.85577 43.47400 56.0 0.01786 42.82746 43.45472 57.0 0.01754 42.79919 43.43567 45.0 0.02222 42.77097 43.41684 45.0 0.02222 42.74278 43.39825 47.0 0.02128 42.71463 43.37991 60.0 0.01667 42.68651 43.36180 30.0 0.03333 42.65843 43.34394 50.0 0.02000 42.63039 43.32634 40.0 0.02500 42.60239 43.30900 57.0 0.01754 42.57442 43.29192 67.0 0.01493 42.54650 43.27512 49.0 0.02041 42.51861 43.25859 48.0 0.02083 42.49076 43.24235 49.0 0.02041 42.46294 43.22640 52.0 0.01923 42.43517 43.21074 52.0 0.01923 42.40743 43.19539 33.0 0.03030 42.37972 43.18035 61.0 0.01639 42.35206 43.16563 40.0 0.02500 42.32443 43.15123 48.0 0.02083 42.29684 43.13716 54.0 0.01852 42.26929 43.12344 45.0 0.02222 42.24177 43.11006 47.0 0.02128 42.21429 43.09703 39.0 0.02564 42.18685 43.08438 55.0 0.01818 42.15944 43.07209 47.0 0.02128 42.13207 43.06018 42.0 0.02381 42.10474 43.04867 49.0 0.02041 42.07745 43.03756 50.0 0.02000 42.05019 43.02686 62.0 0.01613 42.02296 43.01657 49.0 0.02041 41.99578 43.00671 44.0 0.02273 41.96863 42.99729 40.0 0.02500 41.94152 42.98832 52.0 0.01923 41.91444 42.97980 38.0 0.02632 41.88741 42.97176 34.0 0.02941 41.86040 42.96419 36.0 0.02778 41.83344 42.95712 51.0 0.01961 41.80651 42.95054 54.0 0.01852 41.77961 42.94449 47.0 0.02128 41.75276 42.93896 49.0 0.02041 41.72594 42.93396 34.0 0.02941 41.69915 42.92951 48.0 0.02083 41.67241 42.92562 40.0 0.02500 41.64569 42.92231 49.0 0.02041 41.61901 42.91958 51.0 0.01961 41.59238 42.91745 41.0 0.02439 41.56577 42.91592 39.0 0.02564 41.53920 42.91502 40.0 0.02500 41.51267 42.91475 36.0 0.02778 41.48618 42.91512 35.0 0.02857 41.45971 42.91615 37.0 0.02703 41.43329 42.91785 41.0 0.02439 41.40690 42.92024 55.0 0.01818 41.38055 42.92332 43.0 0.02326 41.35423 42.92710 30.0 0.03333 41.32795 42.93159 49.0 0.02041 41.30170 42.93681 51.0 0.01961 41.27549 42.94276 43.0 0.02326 41.24931 42.94946 38.0 0.02632 41.22317 42.95690 50.0 0.02000 41.19707 42.96511 46.0 0.02174 41.17100 42.97408 36.0 0.02778 41.14496 42.98381 43.0 0.02326 41.11896 42.99433 48.0 0.02083 41.09300 43.00563 39.0 0.02564 41.06707 43.01770 52.0 0.01923 41.04117 43.03055 29.0 0.03448 41.01532 43.04418 28.0 0.0357 40.98949 43.05858 45.0 0.02222 40.96370 43.07375 39.0 0.02564 40.93795 43.08967 42.0 0.02381 40.91223 43.10635 52.0 0.01923 40.88654 43.12375 53.0 0.01887 40.86090 43.14187 42.0 0.02381 40.83528 43.16069 60.0 0.01667 40.80970 43.18017 42.0 0.02381 40.78416 43.20030 46.0 0.02174 40.75864 43.22104 41.0 0.02439 40.73317 43.24236 51.0 0.01961 40.70773 43.26422 40.0 0.02500 40.68232 43.28657 43.0 0.02326 40.65695 43.30936 50.0 0.02000 40.63161 43.33253 46.0 0.02174 40.60631 43.35604 47.0 0.02128 40.58104 43.37981 49.0 0.02041 40.55580 43.40376 43.0 0.02326 40.53060 43.42783 49.0 0.02041 40.50544 43.45193 54.0 0.01852 40.48030 43.47598 53.0 0.01887 40.45520 43.49986 45.0 0.02222 40.43014 43.52350 50.0 0.02000 40.40511 43.54679 54.0 0.01852 40.38012 43.56960 41.0 0.02439 40.35515 43.59184 46.0 0.02174 40.33022 43.61337 45.0 0.02222 40.30533 43.63408 59.0 0.01695 40.28047 43.65383 36.0 0.02778 40.25564 43.67249 47.0 0.02128 40.23085 43.68993 36.0 0.02778 40.20609 43.70602 42.0 0.02381 40.18136 43.72062 47.0 0.02128 40.15667 43.73359 44.0 0.02273 40.13201 43.74480 42.0 0.02381 40.10739 43.75412 39.0 0.02564 40.08280 43.76141 38.0 0.02632 40.05824 43.76656 55.0 0.01818 40.03371 43.76945 38.0 0.02632 40.00922 43.76995 48.0 0.02083 39.98476 43.76797 44.0 0.02273 39.96034 43.76341 42.0 0.02381 39.93595 43.75618 38.0 0.02632 39.91159 43.74621 41.0 0.02439 39.88726 43.73343 46.0 0.02174 39.86297 43.71779 54.0 0.01852 39.83871 43.69926 43.0 0.02326 39.81449 43.67780 39.0 0.02564 39.79029 43.65340 45.0 0.02222 39.76614 43.62606 48.0 0.02083 39.74201 43.59580 38.0 0.02632 39.71791 43.56265 50.0 0.02000 39.69386 43.52665 44.0 0.02273 39.66983 43.56634 38.0 0.02632 39.64583 43.52538 38.0 0.02632 39.62186 43.48177 48.0 0.02083 39.59793 43.43560 40.0 0.02500 39.57404 43.38696 44.0 0.02273 39.55017 43.33597 40.0 0.02500 39.52634 43.28273 40.0 0.02500 39.50254 43.22737 47.0 0.02128 39.47877 43.17000 49.0 0.02041 39.45504 43.11077 60.0 0.01667 39.43133 43.04980 38.0 0.02632 39.40766 42.98723 37.0 0.02703 39.38403 42.92319 27.0 0.0370 39.36042 42.85783 40.0 0.02500 39.33685 42.79126 47.0 0.02128 39.31330 42.72364 42.0 0.02381 39.28979 42.65508 36.0 0.02778 39.26632 42.58572 35.0 0.02857 39.24287 42.51568 44.0 0.02273 39.21946 42.44509 39.0 0.02564 39.19608 42.37405 39.0 0.02564 39.17273 42.30267 37.0 0.02703 39.14941 42.23106 41.0 0.02439 39.12613 42.15932 45.0 0.02222 39.10287 42.08754 39.0 0.02564 39.07965 42.01582 33.0 0.03030 39.05646 41.94422 50.0 0.02000 39.03330 41.87283 41.0 0.02439 39.01017 41.80172 30.0 0.03333 38.98708 41.73096 31.0 0.03226 38.96401 41.66059 39.0 0.02564 38.94098 41.59068 42.0 0.02381 38.91798 41.52128 34.0 0.02941 38.89501 41.45243 33.0 0.03030 38.87207 41.38416 40.0 0.02500 38.84916 41.31652 43.0 0.02326 38.82629 41.24955 45.0 0.02222 38.80344 41.18324 37.0 0.02703 38.78063 41.11765 28.0 0.0357 38.75785 41.05278 39.0 0.02564 38.73510 40.98866 40.0 0.02500 38.71238 40.92529 32.0 0.03125 38.68969 40.86268 42.0 0.02381 38.66703 40.80086 33.0 0.03030 38.64441 40.73981 27.0 0.0370 38.62181 40.67956 43.0 0.02326 38.59925 40.62009 34.0 0.02941 38.57671 40.56141 40.0 0.02500 38.55421 40.50351 43.0 0.02326 38.53174 40.44640 44.0 0.02273 38.50930 40.39006 43.0 0.02326 38.48689 40.33450 40.0 0.02500 38.46450 40.27971 37.0 0.02703 38.44216 40.22567 35.0 0.02857 38.41984 40.17239 28.0 0.0357 38.39755 40.11985 46.0 0.02174 38.37529 40.06805 29.0 0.03448 38.35307 40.01696 34.0 0.02941 38.33087 39.96659 39.0 0.02564 38.30870 39.91692 41.0 0.02439 38.28657 39.86794 44.0 0.02273 38.26446 39.81964 32.0 0.03125 38.24239 39.77201 30.0 0.03333 38.22034 39.72503 32.0 0.03125 38.19833 39.67870 42.0 0.02381 38.17634 39.63299 39.0 0.02564 38.15438 39.58790 35.0 0.02857 38.13246 39.54343 42.0 0.02381 38.11057 39.49955 41.0 0.02439 38.08870 39.45625 35.0 0.02857 38.06687 39.41352 42.0 0.02381 38.04507 39.37136 33.0 0.03030 38.02329 39.32973 41.0 0.02439 38.00154 39.28865 28.0 0.0357 37.97983 39.24810 36.0 0.02778 37.95815 39.20807 38.0 0.02632 37.93649 39.16853 45.0 0.02222 37.91486 39.12949 39.0 0.02564 37.89327 39.09093 29.0 0.03448 37.87170 39.05285 37.0 0.02703 37.85017 39.01522 41.0 0.02439 37.82866 38.97805 37.0 0.02703 37.80718 38.94133 39.0 0.02564 37.78573 38.90504 38.0 0.02632 37.76431 38.86917 35.0 0.02857 37.74292 38.83372 44.0 0.02273 37.72156 38.79868 33.0 0.03030 37.70023 38.76404 35.0 0.02857 37.67893 38.72979 41.0 0.02439 37.65766 38.69592 36.0 0.02778 37.63641 38.66243 35.0 0.02857 37.61520 38.62931 39.0 0.02564 37.59402 38.59654 39.0 0.02564 37.57286 38.56413 28.0 0.0357 37.55173 38.53206 39.0 0.02564 37.53064 38.50034 32.0 0.03125 37.50957 38.46895 42.0 0.02381 37.48853 38.43788 33.0 0.03030 37.46751 38.40714 38.0 0.02632 37.44653 38.37671 36.0 0.02778 37.42558 38.34659 38.0 0.02632 37.40466 38.31677 35.0 0.02857 37.38375 38.28725 41.0 0.02439 37.36289 38.25803 32.0 0.03125 37.34205 38.22909 43.0 0.02326 37.32124 38.20044 45.0 0.02222 37.30046 38.17206 41.0 0.02439 37.27971 38.14396 35.0 0.02857 37.25898 38.11613 57.0 0.01754 37.23829 38.08856 44.0 0.02273 37.21762 38.06126 33.0 0.03030 37.19698 38.03421 31.0 0.03226 37.17637 38.00743 36.0 0.02778 37.15578 37.98089 43.0 0.02326 37.13523 37.95459 45.0 0.02222 37.11471 37.92855 37.0 0.02703 37.09421 37.90274 47.0 0.02128 37.07374 37.87717 32.0 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0.1000 9.79491 11.22254 6.0 0.1667 9.79784 11.21791 6.0 0.1667 9.80078 11.21353 9.0 0.1111 9.80374 11.20942 12.0 0.0833 9.80670 11.20556 13.0 0.0769 9.80968 11.20195 16.0 0.0625 9.81267 11.19859 11.0 0.0909 9.81568 11.19547 11.0 0.0909 9.81869 11.19258 18.0 0.0556 9.82172 11.18993 8.0 0.1250 9.82476 11.18750 16.0 0.0625 9.82781 11.18529 12.0 0.0833 9.83087 11.18329 14.0 0.0714 9.83395 11.16892 6.0 0.1667 9.83704 11.16741 12.0 0.0833 9.84014 11.16609 19.0 0.0526 9.84325 11.16496 13.0 0.0769 9.84638 11.16402 15.0 0.0667 9.84951 11.16325 11.0 0.0909 9.85266 11.16265 18.0 0.0556 9.85582 11.16223 10.0 0.1000 9.85900 11.16196 11.0 0.0909 9.86218 11.16184 18.0 0.0556 9.86538 11.16187 17.0 0.0588 9.86859 11.16204 12.0 0.0833 9.87181 11.16234 20.0 0.0500 9.87505 11.16277 8.0 0.1250 9.87830 11.16332 9.0 0.1111 9.88156 11.16398 22.0 0.0455 9.88483 11.16475 14.0 0.0714 9.88811 11.16561 14.0 0.0714 9.89141 11.16657 13.0 0.0769 9.89472 11.16762 7.0 0.1429 9.89804 11.16875 16.0 0.0625 9.90137 11.16996 13.0 0.0769 9.90471 11.17122 7.0 0.1429 9.90807 11.17255 7.0 0.1429 9.91144 11.17394 15.0 0.0667 9.91483 11.17538 9.0 0.1111 9.91822 11.17686 13.0 0.0769 9.92163 11.17837 9.0 0.1111 9.92505 11.17991 14.0 0.0714 9.92848 11.18149 10.0 0.1000 9.93192 11.18307 10.0 0.1000 9.93538 11.18468 13.0 0.0769 9.93885 11.18630 13.0 0.0769 9.94233 11.18792 12.0 0.0833 9.94582 11.18954 16.0 0.0625 9.94932 11.19116 11.0 0.0909 9.95284 11.19277 13.0 0.0769 9.95637 11.19437 13.0 0.0769 9.95991 11.19594 12.0 0.0833 9.96347 11.19750 15.0 0.0667 9.96704 11.19904 9.0 0.1111 9.97062 11.20055 16.0 0.0625 9.97421 11.20203 12.0 0.0833 9.97781 11.20348 13.0 0.0769 9.98143 11.20490 12.0 0.0833 9.98506 11.20627 12.0 0.0833 9.98870 11.20762 9.0 0.1111 9.99235 11.20892 10.0 0.1000 9.99602 11.21019 12.0 0.0833 9.99970 11.21140 11.0 0.0909 10.00339 11.21258 12.0 0.0833 10.00709 11.21372 12.0 0.0833 10.01081 11.21482 10.0 0.1000 10.01454 11.21587 15.0 0.0667 10.01828 11.21689 6.0 0.1667 10.02203 11.21785 19.0 0.0526 10.02580 11.21878 12.0 0.0833 10.02958 11.18881 10.0 0.1000 10.03337 11.18982 11.0 0.0909 10.03717 11.19079 12.0 0.0833 10.04098 11.19174 14.0 0.0714 10.04481 11.19264 11.0 0.0909 10.04865 11.19351 18.0 0.0556 10.05250 11.19435 11.0 0.0909 10.05637 11.19517 13.0 0.0769 10.06025 11.19597 12.0 0.0833 10.06414 11.19674 10.0 0.1000 10.06804 11.19749 11.0 0.0909 10.07196 11.19822 12.0 0.0833 10.07588 11.19894 9.0 0.1111 10.07983 11.19966 12.0 0.0833 10.08378 11.16862 13.0 0.0769 10.08774 11.16949 18.0 0.0556 10.09172 11.17036 14.0 0.0714 10.09571 11.17124 8.0 0.1250 10.09971 11.17211 15.0 0.0667 10.10373 11.17300 19.0 0.0526 10.10776 11.17389 9.0 0.1111 10.11180 11.17480 12.0 0.0833 10.11585 11.17573 16.0 0.0625 10.11992 11.17669 13.0 0.0769 10.12399 11.17766 12.0 0.0833 10.12808 11.17867 8.0 0.1250 10.13219 11.17970 14.0 0.0714 10.13630 11.18077 8.0 0.1250 10.14043 11.18188 15.0 0.0667 10.14457 11.18303 19.0 0.0526 10.14872 11.18423 16.0 0.0625 10.15289 11.18547 13.0 0.0769 10.15707 11.18676 18.0 0.0556 10.16126 11.18810 13.0 0.0769 10.16546 11.18950 20.0 0.0500 10.16968 11.19096 16.0 0.0625 10.17391 11.19248 13.0 0.0769 10.17815 11.19407 8.0 0.1250 10.18240 11.19572 13.0 0.0769 10.18667 11.19744 12.0 0.0833 10.19095 11.19923 13.0 0.0769 10.19524 11.20110 17.0 0.0588 10.19954 11.20304 15.0 0.0667 10.20386 11.23939 11.0 0.0909 10.20819 11.24163 9.0 0.1111 10.21253 11.24396 8.0 0.1250 10.21689 11.24638 11.0 0.0909 10.22126 11.24888 9.0 0.1111 10.22564 11.25146 13.0 0.0769 10.23003 11.25414 15.0 0.0667 10.23444 11.25691 11.0 0.0909 10.23885 11.25978 14.0 0.0714 10.24328 11.26274 10.0 0.1000 10.24773 11.26580 17.0 0.0588 10.25218 11.26896 11.0 0.0909 10.25665 11.27221 11.0 0.0909 10.26113 11.27557 5.0 0.2000 10.26563 11.34724 18.0 0.0556 10.27013 11.35109 10.0 0.1000 10.27465 11.35654 8.0 0.1250 10.27918 11.36062 9.0 0.1111 10.28373 11.36480 12.0 0.0833 10.28829 11.36910 14.0 0.0714 10.29286 11.37351 6.0 0.1667 10.29744 11.37803 5.0 0.2000 10.30204 11.38266 14.0 0.0714 10.30664 11.38741 13.0 0.0769 10.31126 11.39228 12.0 0.0833 10.31590 11.39727 8.0 0.1250 10.32054 11.40237 7.0 0.1429 10.32520 11.40760 14.0 0.0714 10.32988 11.34410 14.0 0.0714 10.33456 11.34993 7.0 0.1429 10.33926 11.35587 13.0 0.0769 10.34397 11.36195 5.0 0.2000 10.34869 11.36814 10.0 0.1000 10.35343 11.37446 11.0 0.0909 10.35818 11.38091 6.0 0.1667 10.36294 11.38749 9.0 0.1111 10.36771 11.39420 15.0 0.0667 10.37250 11.40104 12.0 0.0833 10.37729 11.40801 10.0 0.1000 10.38211 11.41511 12.0 0.0833 10.38693 11.42236 9.0 0.1111 10.39177 11.32658 17.0 0.0588 10.39662 11.33466 12.0 0.0833 10.40148 11.34289 10.0 0.1000 10.40636 11.35125 13.0 0.0769 10.41125 11.35975 10.0 0.1000 10.41615 11.36840 11.0 0.0909 10.42106 11.37720 10.0 0.1000 10.42599 11.38614 15.0 0.0667 10.43093 11.39524 13.0 0.0769 10.43588 11.40449 17.0 0.0588 10.44085 11.41389 8.0 0.1250 10.44583 11.42346 14.0 0.0714 10.45082 11.43319 8.0 0.1250 10.45582 11.44308 15.0 0.0667 10.46084 11.45314 7.0 0.1429 10.46587 11.46337 11.0 0.0909 10.47091 11.47377 12.0 0.0833 10.47596 11.48435 11.0 0.0909 10.48103 11.49510 9.0 0.1111 10.48611 11.50605 14.0 0.0714 10.49121 11.51717 17.0 0.0588 10.49631 11.52849 14.0 0.0714 10.50143 11.54000 9.0 0.1111 10.50656 11.55171 12.0 0.0833 10.51171 11.56361 7.0 0.1429 10.51687 11.57572 11.0 0.0909 10.52204 11.58804 10.0 0.1000 10.52722 11.60056 15.0 0.0667 10.53242 11.61330 14.0 0.0714 10.53763 11.62626 9.0 0.1111 10.54285 11.63945 10.0 0.1000 10.54808 11.65285 9.0 0.1111 10.55333 11.66649 11.0 0.0909 10.55859 11.68036 9.0 0.1111 10.56387 11.69447 12.0 0.0833 10.56915 11.70881 10.0 0.1000 10.57445 11.72341 12.0 0.0833 10.57977 11.73826 15.0 0.0667 10.58509 11.75336 9.0 0.1111 10.59043 11.76872 15.0 0.0667 10.59578 11.78434 9.0 0.1111 10.60114 11.80023 20.0 0.0500 10.60652 11.81639 15.0 0.0667 10.61191 11.83282 12.0 0.0833 10.61731 11.84954 9.0 0.1111 10.62273 11.86654 12.0 0.0833 10.62816 11.88382 13.0 0.0769 10.63360 11.90141 12.0 0.0833 10.63905 11.91928 10.0 0.1000 10.64452 11.93746 13.0 0.0769 10.65000 11.95595 11.0 0.0909 10.65549 11.97474 9.0 0.1111 10.66100 11.99386 16.0 0.0625 10.66652 12.01328 14.0 0.0714 10.67205 12.03304 17.0 . . . 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 1 1 0 o 410.962 285.708 180.00 6.89880 6.11 0 2 0 o 473.597 335.127 180.00 4.87819 3.37 2 2 0 o 12027.726 10520.440 0.00 3.44940 46.95 1 3 0 o 33115.645 28198.529 0.00 3.08524 100.00 3 1 0 o 11401.324 9700.279 0.00 3.08524 34.59 0 1 1 o 2911.500 3706.551 0.00 2.74237 14.15 0 4 0 o 2351.692 2497.635 180.00 2.43909 3.89 1 2 1 o 635.951 615.835 180.00 2.39052 1.95 2 1 1 o 26540.928 25611.656 0.00 2.39052 90.20 3 3 0 o 775.300 728.307 180.00 2.29960 1.19 2 4 0 o 8046.876 5694.910 0.00 2.18159 11.34 4 2 0 o 8972.267 6385.761 0.00 2.18159 12.47 0 3 1 o 546.580 350.379 180.00 2.14663 1.58 2 3 1 o 3012.863 3588.999 0.00 1.96481 6.72 3 2 1 o 647.547 781.894 0.00 1.96481 1.57 1 5 0 o 27.703 27.602 180.00 1.91338 0.02 5 1 0 o 7167.735 7127.626 0.00 1.91338 7.54 4 1 1 o 450.744 468.892 180.00 1.82253 0.73 1 4 1 o 20988.076 21933.168 0.00 1.82253 37.98 4 4 0 o 4197.475 3314.145 0.00 1.72470 3.33 3 5 0 o 7741.714 6515.582 0.00 1.67320 5.69 5 3 0 o 3490.411 2928.381 0.00 1.67320 2.61 0 5 1 o 5596.749 5579.496 0.00 1.61143 7.54 4 3 1 o 1262.483 1258.495 0.00 1.61143 1.74 3 4 1 o 9285.107 9256.488 0.00 1.61143 12.50 0 6 0 o 31268.475 29549.057 0.00 1.62606 21.25 2 6 0 o 655.148 588.686 0.00 1.54262 0.42 6 2 0 o 2342.641 2131.595 180.00 1.54262 1.32 5 2 1 o 16112.827 15279.557 0.00 1.53011 18.84 2 5 1 o 10136.873 9628.267 180.00 1.53011 11.50 0 0 2 o 46929.18 37745.87 0.00 1.42879 11.66 1 1 2 o 95.386 78.560 180.00 1.39910 0.07 1 6 1 o 3049.153 2243.623 0.00 1.39867 2.93 6 1 1 o 164.450 110.100 0.00 1.39867 0.20 5 5 0 o 4411.000 2629.167 0.00 1.37976 2.07 7 1 0 o 135.597 76.165 0.00 1.37976 0.07 1 7 0 o 4117.255 2541.199 180.00 1.37976 1.83 0 2 2 o 344.103 173.990 180.00 1.37118 0.29 4 6 0 o 2057.364 1342.993 180.00 1.35297 0.86 6 4 0 o 317.867 212.646 180.00 1.35297 0.13 4 5 1 o 13247.556 9383.692 0.00 1.34450 11.46 5 4 1 o 9461.163 6790.779 180.00 1.34450 7.92 2 2 2 o 2580.030 3028.396 0.00 1.32003 2.17 3 1 2 o 3031.527 3550.745 0.00 1.29651 2.41 1 3 2 o 8371.076 9789.890 0.00 1.29651 6.59 6 3 1 o 605.732 659.430 0.00 1.29617 0.50 3 6 1 o 569.098 619.704 0.00 1.29617 0.47 7 3 0 o 17146.943 16345.265 0.00 1.28107 6.59 3 7 0 o 4991.171 4756.915 0.00 1.28107 1.93 0 7 1 o 141.081 105.127 0.00 1.25270 0.12 0 4 2 o 1717.320 1235.107 180.00 1.23284 1.16 0 8 0 o 676.722 543.011 0.00 1.21955 0.25 3 3 2 o 1041.344 917.221 180.00 1.21361 0.70 2 7 1 o 10670.998 9179.220 0.00 1.21334 7.35 7 2 1 o 96.160 76.618 0.00 1.21334 0.10 4 2 2 o 2829.567 2805.146 0.00 1.19526 1.91 2 4 2 o 1918.320 1901.432 0.00 1.19526 1.32 2 8 0 o 4563.144 3755.907 0.00 1.18313 1.56 8 2 0 o 480.924 394.633 0.00 1.18313 0.17 1 5 2 o 25.864 23.472 180.00 1.14482 0.01 5 1 2 o 2490.921 2157.565 0.00 1.14482 1.62 6 5 1 o 7204.330 6142.761 0.00 1.14459 4.52 5 6 1 o 770.636 652.751 0.00 1.14459 0.50 6 6 0 o 12023.895 9952.313 0.00 1.14980 3.77 5 7 0 o 2019.805 1743.345 0.00 1.13416 0.64 7 5 0 o 1087.318 951.424 180.00 1.13416 0.31 8 1 1 o 6496.575 6043.547 0.00 1.11433 3.90 1 8 1 o 28.347 25.417 180.00 1.11433 0.03 4 7 1 o 261.849 238.994 0.00 1.11433 0.20 7 4 1 o 6574.731 6111.978 0.00 1.11433 3.98 4 4 2 o 1818.706 1576.816 0.00 1.10028 1.09 4 8 0 o 2276.529 1871.701 0.00 1.09080 0.68 8 4 0 o 2682.192 2191.781 0.00 1.09080 0.82 5 3 2 o 1371.586 1124.567 0.00 1.08654 0.82 3 5 2 o 3399.420 2798.411 0.00 1.08654 2.00 1 9 0 o 11163.331 8825.813 0.00 1.07741 3.23 9 1 0 o 647.339 506.460 0.00 1.07741 0.19 0 6 2 o 15318.875 12688.446 0.00 1.07331 8.84 8 3 1 o 28.193 20.153 180.00 1.06037 0.01 3 8 1 o 658.092 442.447 180.00 1.06037 0.36 2 6 2 o 371.697 205.152 0.00 1.04824 0.22 6 2 2 o 2017.384 1186.415 180.00 1.04824 1.11 9 3 0 o 2363.115 1346.271 180.00 1.02841 0.65 3 9 0 o 3027.229 1722.150 180.00 1.02841 0.83 0 9 1 o 87.931 55.800 0.00 1.01356 0.06