#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:49:58 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1132 $ #$URL: svn://localhost/testcod/cif/7/70/00/7700006.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_7700006 loop_ _publ_author_name 'Saura-M\'uzquiz, Matilde' 'Mullens, Bryce G.' 'Maynard-Casely, Helen E.' 'Kennedy, Brendan J.' _publ_section_title ; Neutron diffraction study of the monoclinic -- tetragonal phase transition in NdNbO4 and NdTaO4 ; _journal_issue 33 _journal_name_full 'Dalton Transactions' _journal_page_first 11485 _journal_page_last 11497 _journal_paper_doi 10.1039/D1DT01981C _journal_volume 50 _journal_year 2021 _chemical_formula_sum 'Nb Nd O4' _chemical_formula_weight 301.14 _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a :2' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a :2' _audit_creation_date 2021-05-28T16:20 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2021-05-28T16:20 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 4 _cell_length_a 5.33980(22) _cell_length_b 5.3398 _cell_length_c 11.4765(6) _cell_volume 327.23(2) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.5413 _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 2021-05-28T16:20|NDNBO4_HEATING_TETRA|bjk|Wombat _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0625 _pd_meas_2theta_range_max 132.4383 _pd_meas_2theta_range_min 19.5008 _pd_meas_number_of_points 1808 _pd_phase_name Tetragonal _pd_proc_2theta_range_inc 0.0625 _pd_proc_2theta_range_max 132.368 _pd_proc_2theta_range_min 19.4305 _pd_proc_info_datetime 2021-05-28T16:20:40 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 692.224 2: 70.9179 3: -4.79683 4: 18.9413 5: 4.85556 6: -5.14556 7: 1.60380 8: -6.47236 9: 5.57170 10: 8.24937 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 909.582 #2(GV) = ******** #3(GW) = 547.610 #4(GP) = 0.000 #5(LX) = 7.992 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0500 #11(H/L) = 0.0500 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S004 ) = 0.0E+00 #15(S220 ) = 0.0E+00 #16(S202 ) = 0.0E+00 #17(S310 ) = 0.0E+00 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_prof_R_factor 0.0342 _pd_proc_ls_prof_wR_expected 0.0341 _pd_proc_ls_prof_wR_factor 0.0431 _pd_proc_number_of_points 1808 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.27 _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.09777 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.844 _reflns_d_resolution_low 3.154 _reflns_limit_h_max 6 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min 0 _reflns_limit_l_max 13 _reflns_limit_l_min 0 _reflns_number_total 144 _cod_data_source_file d1dt01981c2.cif _cod_data_source_block NDNBO4_HEATING_TETRA_publ _cod_original_cell_volume 327.23(4) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7700006 _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+3/4,+x+1/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+3/4,-x+3/4,+z+3/4 -1 -x,-y,-z -2 +y+1/4,-x+3/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+1/4,+x+1/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/4,+x+3/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+1/4,-x+1/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+3/4,-x+1/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+3/4,+x+3/4,-z+3/4 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 Nb Nb1 0.0 0.25 0.125 1.0 Uiso 0.0350(10) 4 Nd Nd1 0.0 0.25 0.625 1.0 Uiso 0.0257(7) 4 O- O1 0.16454(32) 0.0009(5) 0.21203(18) 1.0 Uiso 0.0443(6) 16 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Nb 4.0 0.7054 International_Tables_Vol_C Nd 4.0 0.7690 International_Tables_Vol_C O-2 16.0 0.5803 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 O1 Nb1 O1 106.38(6) 1_555 . -4_555 N O1 Nb1 O1 115.85(13) 1_555 . 103_343 N O1 Nb1 O1 106.38(6) 1_555 . -102_444 N O1 Nb1 O1 106.38(6) -4_555 . 103_343 N O1 Nb1 O1 115.85(13) -4_555 . -102_444 N O1 Nb1 O1 106.38(6) 103_343 . -102_444 N O1 Nd1 O1 154.50(8) 2_455 . 3_555 N O1 Nd1 O1 125.22(6) 2_455 . -1_556 N O1 Nd1 O1 74.17(9) 2_455 . -2_555 N O1 Nd1 O1 73.54(5) 2_455 . 101_455 N O1 Nd1 O1 81.18(10) 2_455 . 104_333 N O1 Nd1 O1 125.22(6) 2_455 . -103_445 N O1 Nd1 O1 69.74(5) 2_455 . -104_445 N O1 Nd1 O1 69.74(5) 3_555 . -1_556 N O1 Nd1 O1 99.568(35) 3_555 . -2_555 N O1 Nd1 O1 131.88(9) 3_555 . 101_455 N O1 Nd1 O1 73.54(5) 3_555 . 104_333 N O1 Nd1 O1 74.17(9) 3_555 . -103_445 N O1 Nd1 O1 99.568(35) 3_555 . -104_445 N O1 Nd1 O1 154.50(8) -1_556 . -2_555 N O1 Nd1 O1 74.17(9) -1_556 . 101_455 N O1 Nd1 O1 125.22(6) -1_556 . 104_333 N O1 Nd1 O1 81.18(10) -1_556 . -103_445 N O1 Nd1 O1 73.54(5) -1_556 . -104_445 N O1 Nd1 O1 99.568(35) -2_555 . 101_455 N O1 Nd1 O1 69.74(5) -2_555 . 104_333 N O1 Nd1 O1 73.54(5) -2_555 . -103_445 N O1 Nd1 O1 131.88(9) -2_555 . -104_445 N O1 Nd1 O1 154.50(8) 101_455 . 104_333 N O1 Nd1 O1 69.74(5) 101_455 . -103_445 N O1 Nd1 O1 99.568(35) 101_455 . -104_445 N O1 Nd1 O1 125.22(6) 104_333 . -103_445 N O1 Nd1 O1 74.17(9) 104_333 . -104_445 N O1 Nd1 O1 154.50(8) -103_445 . -104_445 N Nb1 O1 Nd1 120.78(9) 1_555 . 3_554 N Nb1 O1 Nd1 128.41(9) 1_555 . 4_444 N Nd1 O1 Nd1 105.83(9) 3_554 . 4_444 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 Nb1 Nb1 3.91921(13) . 2_455 N Nb1 Nb1 3.91921(13) . 2_555 N Nb1 Nb1 3.91921(13) . 4_444 N Nb1 Nb1 3.91921(13) . 4_454 N Nb1 Nd1 3.91921(13) . 2_454 N Nb1 Nd1 3.91921(13) . 2_554 N Nb1 Nd1 3.77581(15) . 3_454 N Nb1 Nd1 3.77581(15) . 3_464 N Nb1 Nd1 3.77581(15) . 3_554 N Nb1 Nd1 3.77581(15) . 3_564 N Nb1 Nd1 3.91921(13) . 4_444 N Nb1 Nd1 3.91921(13) . 4_454 N Nb1 O1 1.8810(21) . 1_555 N Nb1 O1 2.9113(20) . 4_454 N Nb1 O1 2.9113(20) . -3_455 N Nb1 O1 1.8810(21) . -4_555 N Nb1 O1 2.9113(20) . 102_544 N Nb1 O1 1.8810(21) . 103_555 N Nb1 O1 2.9113(20) . -101_444 N Nb1 O1 1.8810(21) . -102_344 N Nd1 Nb1 3.91921(13) . 2_455 N Nd1 Nb1 3.91921(13) . 2_555 N Nd1 Nb1 3.77581(15) . 3_455 N Nd1 Nb1 3.77581(15) . 3_465 N Nd1 Nb1 3.77581(15) . 3_555 N Nd1 Nb1 3.77581(15) . 3_565 N Nd1 Nb1 3.91921(13) . 4_445 N Nd1 Nb1 3.91921(13) . 4_455 N Nd1 Nd1 3.91921(13) . 2_455 N Nd1 Nd1 3.91921(13) . 2_555 N Nd1 Nd1 3.91921(13) . 4_444 N Nd1 Nd1 3.91921(13) . 4_454 N Nd1 O1 2.4628(21) . 2_455 N Nd1 O1 2.4499(21) . 3_555 N Nd1 O1 2.4628(21) . -1_556 N Nd1 O1 2.4499(21) . -2_555 N Nd1 O1 2.4499(21) . 101_455 N Nd1 O1 2.4628(21) . 104_555 N Nd1 O1 2.4628(21) . -103_445 N Nd1 O1 2.4499(21) . -104_334 N O1 Nb1 1.8810(21) . 1_555 N O1 Nb1 2.9113(20) . 2_555 N O1 Nd1 2.4499(21) . 3_554 N O1 Nd1 2.4628(21) . 4_444 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 564.9 0.001765 612.96759 613.22308 604.9 0.001652 612.95538 613.18744 604.1 0.001652 612.93890 613.15051 597.5 0.001680 612.91833 613.11206 624.8 0.001600 612.89380 613.07184 597.9 0.001666 612.86554 613.02966 622.3 0.001613 612.83362 612.98547 590.4 0.001694 612.79828 612.93909 595.6 0.001680 612.75958 612.89063 606.6 0.001652 612.71783 612.84003 639.8 0.001562 612.67303 612.78723 612.5 0.001639 612.62543 612.73236 596.5 0.001680 612.57513 612.67560 622.7 0.001600 612.52234 612.61676 575.5 0.001736 612.46716 612.55609 576.6 0.001736 612.40967 612.49359 609.1 0.001639 612.35010 612.42944 604.9 0.001652 612.28851 612.36365 601.7 0.001666 612.22516 612.29633 595.8 0.001680 612.16003 612.22766 608.4 0.001639 612.09332 612.15765 621.0 0.001613 612.02521 612.08643 603.1 0.001652 611.95575 612.01410 608.4 0.001639 611.88507 611.94073 633.0 0.001575 611.81329 611.86639 606.6 0.001652 611.74060 611.79138 627.3 0.001600 611.66699 611.71564 590.1 0.001694 611.59271 611.63928 620.5 0.001613 611.51776 611.56238 632.6 0.001575 611.44232 611.48511 661.4 0.001514 611.36646 611.40753 635.9 0.001575 611.29028 611.32977 656.5 0.001526 611.21387 611.25189 658.5 0.001514 611.13745 611.17407 624.2 0.001600 611.06097 611.09625 614.1 0.001626 610.98462 611.01862 616.8 0.001626 610.90845 610.94122 624.4 0.001600 610.83258 610.86420 634.3 0.001575 610.75708 610.78766 591.4 0.001694 610.68207 610.71161 616.4 0.001626 610.60760 610.63617 631.6 0.001587 610.53381 610.56140 599.8 0.001666 610.46069 610.48749 618.9 0.001613 610.38843 610.38824 650.1 0.001538 610.31708 610.31683 588.0 0.001708 610.24664 610.24646 621.9 0.001613 610.17731 610.17706 613.4 0.001626 610.10907 610.10889 603.5 0.001652 610.04199 610.04181 620.1 0.001613 609.97626 609.97607 594.1 0.001680 609.91180 609.91168 577.8 0.001736 609.84882 609.84863 579.7 0.001722 609.78729 609.78711 606.4 0.001652 609.72729 609.72717 599.5 0.001666 609.66895 609.66876 619.9 0.001613 609.61218 609.61206 601.6 0.001666 609.55725 609.55707 614.7 0.001626 609.50403 609.50391 630.1 0.001587 609.45270 609.45258 621.6 0.001613 609.40326 609.40314 598.6 0.001666 609.35577 609.35565 556.8 0.001795 609.31030 609.31018 565.6 0.001765 609.26691 609.26678 616.7 0.001626 609.22559 609.22546 655.7 0.001526 609.18646 609.18634 634.2 0.001575 609.14954 609.14941 637.4 0.001575 609.11487 609.11481 592.8 0.001694 609.08252 609.08240 620.8 0.001613 609.05249 609.05243 593.6 0.001680 609.02484 609.02478 613.1 0.001626 608.99963 608.99957 596.9 0.001680 608.97693 608.97687 590.8 0.001694 608.95667 608.95660 621.3 0.001613 608.93903 608.93896 607.8 0.001639 608.92389 608.92383 599.6 0.001666 608.91138 608.91132 616.6 0.001626 608.90155 608.90149 603.1 0.001652 608.89435 608.89429 592.9 0.001680 608.88989 608.88983 627.3 0.001600 608.88818 611.57062 631.0 0.001587 608.88922 611.66150 588.4 0.001694 608.89307 611.75977 630.6 0.001587 608.89972 611.86572 650.6 0.001538 608.90918 611.97986 627.1 0.001600 608.92157 612.10242 623.6 0.001600 608.93683 612.35242 604.8 0.001652 608.95496 612.49725 563.6 0.001780 608.97607 612.65228 612.3 0.001639 609.00012 612.81787 597.4 0.001680 609.02716 612.99481 620.8 0.001613 609.05719 613.18378 598.5 0.001666 609.09021 613.38550 641.7 0.001562 609.12628 613.60077 636.7 0.001575 609.16534 613.83051 620.4 0.001613 609.20746 614.07581 614.4 0.001626 609.25269 614.33765 635.2 0.001575 609.30096 614.61743 619.5 0.001613 609.35229 614.91644 649.9 0.001538 609.40674 615.23627 597.5 0.001680 609.46436 615.57861 645.0 0.001550 609.52502 615.94550 630.5 0.001587 609.58881 616.33911 647.8 0.001538 609.65570 616.76190 653.2 0.001526 609.72577 617.21674 617.1 0.001626 609.79895 617.70679 648.8 0.001538 609.87531 618.23584 643.3 0.001550 609.95477 618.80798 624.1 0.001600 610.03741 619.42816 609.8 0.001639 610.12317 620.10199 654.6 0.001526 610.21210 620.83588 663.9 0.001502 610.30420 621.63763 629.4 0.001587 610.39941 622.51599 639.9 0.001562 610.49774 623.48157 620.0 0.001613 610.59930 624.54681 648.8 0.001538 610.70392 625.72650 664.6 0.001502 610.81177 627.03864 639.5 0.001562 610.92267 628.50464 617.3 0.001626 611.03674 630.15082 654.3 0.001526 611.15393 632.00946 649.0 0.001538 611.27423 634.12079 626.7 0.001600 611.39764 636.53632 657.6 0.001526 611.52417 639.32471 620.0 0.001613 611.65375 642.58557 641.3 0.001562 611.78644 646.48022 664.8 0.001502 611.92224 651.29950 665.6 0.001502 612.06110 657.60168 724.3 0.001382 612.20294 666.46838 723.6 0.001382 612.34790 679.92273 720.1 0.001392 612.49591 701.53729 733.4 0.001362 612.64691 737.20520 815.5 0.001223 612.80090 795.97754 891.2 0.001119 612.95795 890.76489 999.3 0.001001 613.11792 1038.52307 1187.6 0.000840 613.28088 1259.13147 1434.1 0.000696 613.44678 1572.06384 1890.8 0.000528 613.61560 1989.72266 2437.1 0.000410 613.78741 2507.60449 3118.1 0.0003212 613.96210 3093.46948 3707.2 0.0002696 614.13965 3680.73926 4118.2 0.0002426 614.32007 4172.66699 4291.2 0.0002331 614.50336 4461.41016 4227.6 0.0002367 614.68951 4462.47119 3898.8 0.0002568 614.87842 4158.94922 3507.3 0.0002853 615.07019 3624.72241 2918.0 0.0003429 615.26471 2988.74243 2329.4 0.000429 615.46204 2372.47974 1797.7 0.000556 615.66205 1854.14221 1439.2 0.000696 615.86481 1462.80786 1154.6 0.000865 616.07025 1189.81409 931.5 0.001075 616.27838 1007.97137 873.9 0.001141 616.48914 888.44672 810.9 0.001231 616.70258 808.98212 766.4 0.001303 616.91858 755.10876 744.0 0.001342 617.13721 718.26373 720.2 0.001392 617.35840 693.28497 723.1 0.001382 617.58215 676.63904 725.7 0.001382 617.80841 665.64319 687.0 0.001457 618.03717 658.27496 657.9 0.001526 618.26837 653.12762 692.0 0.001446 618.50208 649.31689 678.6 0.001468 618.73816 646.33411 662.3 0.001514 618.97662 643.90204 666.1 0.001502 619.21753 641.86926 654.2 0.001526 619.46075 640.14697 641.6 0.001562 619.70630 638.67731 614.8 0.001626 619.95410 637.41803 677.2 0.001479 620.20422 636.33691 643.2 0.001550 620.45660 635.40790 608.1 0.001639 620.71118 634.60968 618.3 0.001613 620.96796 633.92511 636.9 0.001575 621.22687 633.35596 627.9 0.001587 621.48798 632.85950 642.6 0.001562 621.75116 632.44257 652.2 0.001538 622.01642 632.10022 624.5 0.001600 622.28375 631.83221 645.1 0.001550 622.55310 631.64557 648.3 0.001538 622.82440 631.55774 653.8 0.001526 623.09778 631.60010 614.9 0.001626 623.37299 631.82086 661.1 0.001514 623.65021 632.28387 684.0 0.001457 623.92926 633.05988 663.2 0.001502 624.21021 634.20508 634.5 0.001575 624.49292 635.72614 603.3 0.001652 624.77747 637.53912 647.8 0.001538 625.06384 639.44165 650.8 0.001538 625.35187 641.11786 655.5 0.001526 625.64166 642.19843 636.4 0.001575 625.93311 642.37427 631.8 0.001587 626.22626 641.55396 630.9 0.001587 626.52100 639.96069 617.6 0.001613 626.81732 638.02289 616.7 0.001626 627.11523 636.15521 598.5 0.001666 627.41467 634.63165 633.2 0.001575 627.71558 633.56006 627.7 0.001587 628.01801 632.91742 623.6 0.001600 628.32190 629.28027 615.9 0.001626 628.62714 629.31409 645.2 0.001550 628.93378 629.47607 618.6 0.001613 629.24182 629.70612 613.0 0.001626 629.55115 629.97058 626.2 0.001600 629.86182 630.25281 607.1 0.001652 630.17371 630.54480 598.9 0.001666 630.48688 630.69574 599.8 0.001666 630.80121 631.00543 614.0 0.001626 631.11670 631.31958 633.5 0.001575 631.43335 631.63818 614.1 0.001626 631.75116 631.96100 613.9 0.001626 632.07001 632.28833 592.2 0.001694 632.38995 632.62048 601.2 0.001666 632.71088 632.95831 631.3 0.001587 633.03278 633.30341 652.3 0.001538 633.35571 633.65936 636.2 0.001575 633.67950 634.03345 606.2 0.001652 634.00427 634.44031 669.2 0.001491 634.32990 634.90784 612.8 0.001626 634.65631 635.48407 633.2 0.001575 634.98358 636.24615 613.6 0.001626 635.31165 637.30408 575.3 0.001736 635.64044 638.79456 569.1 0.001751 635.96997 640.85236 625.4 0.001600 636.30017 643.55365 657.8 0.001526 636.63110 646.83588 673.3 0.001491 636.96259 650.42670 629.6 0.001587 637.29474 653.82556 688.5 0.001457 637.62744 656.37732 704.9 0.001413 637.96069 657.45477 613.0 0.001626 638.29449 656.74023 612.3 0.001639 638.62872 654.70258 620.8 0.001613 638.96344 651.61047 588.1 0.001694 639.29858 648.46265 651.4 0.001538 639.63416 645.81525 619.2 0.001613 639.97009 643.92065 625.6 0.001600 640.30634 642.77557 620.5 0.001613 640.64294 642.22668 626.2 0.001600 640.97980 642.07922 663.3 0.001502 641.31696 642.16772 626.7 0.001600 641.65430 642.38049 620.6 0.001613 641.99182 642.65393 611.7 0.001639 642.32959 642.95660 619.0 0.001613 642.66748 643.27435 621.2 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840.65033 807.7 0.001240 705.33771 812.47974 763.6 0.001313 705.56049 788.68475 789.1 0.001266 705.78485 769.66595 773.6 0.001294 706.01074 755.22809 770.1 0.001294 706.23810 744.76825 713.3 0.001403 706.46704 737.47925 736.0 0.001362 706.69745 732.39972 760.5 0.001313 706.92938 728.94745 738.5 0.001352 707.16272 726.42755 740.7 0.001352 707.39752 724.43262 754.6 0.001322 707.63379 722.72913 682.0 0.001468 707.87146 721.21997 737.9 0.001352 708.11053 719.84576 766.0 0.001303 708.35101 718.62268 738.2 0.001352 708.59283 717.56647 741.3 0.001352 708.83606 716.69135 705.0 0.001413 709.08057 716.00049 703.4 0.001424 709.32648 715.48627 710.1 0.001413 709.57361 715.13074 724.3 0.001382 709.82208 714.91016 724.3 0.001382 710.07178 714.79913 677.9 0.001479 710.32275 714.77356 739.9 0.001352 710.57495 714.81287 742.9 0.001342 710.82843 714.90088 732.0 0.001362 711.08301 715.02527 685.4 0.001457 711.33887 715.32721 709.0 0.001413 711.59583 715.50433 742.4 0.001352 711.85394 715.69940 774.9 0.001294 712.11316 715.84998 719.9 0.001392 712.37347 716.07678 720.4 0.001392 712.63495 716.31635 718.1 0.001392 712.89740 716.56873 735.8 0.001362 713.16095 716.83380 739.5 0.001352 713.42548 717.06372 761.5 0.001313 713.69104 717.35529 748.9 0.001332 713.95758 717.66034 728.4 0.001372 714.22510 717.98059 697.2 0.001435 714.49359 718.31805 711.3 0.001403 714.76294 718.67944 740.4 0.001352 715.03320 719.07458 710.8 0.001403 715.30438 719.49237 760.8 0.001313 715.57642 720.06396 697.1 0.001435 715.84924 720.58368 717.1 0.001392 716.12292 721.17572 733.3 0.001362 716.39740 721.85681 793.3 0.001257 716.67261 722.64392 759.5 0.001313 716.94861 723.55005 736.7 0.001362 717.22528 724.58246 751.3 0.001332 717.50269 725.76874 741.7 0.001352 717.78076 726.98383 689.3 0.001446 718.05951 728.31921 713.3 0.001403 718.33887 729.68317 720.6 0.001392 718.61884 731.01617 736.5 0.001362 718.89941 732.25214 776.3 0.001285 719.18054 733.32550 774.9 0.001294 719.46222 734.18494 746.5 0.001342 719.74438 734.81183 823.5 0.001214 720.02704 735.22919 755.3 0.001322 720.31018 735.50244 749.9 0.001332 720.59375 735.72644 751.6 0.001332 720.87775 736.01971 741.7 0.001352 721.16211 736.52271 762.6 0.001313 721.44684 737.40808 762.7 0.001313 721.73193 738.89911 766.6 0.001303 722.01733 741.29218 759.1 0.001313 722.30304 745.01868 778.0 0.001285 722.58899 750.54938 728.5 0.001372 722.87524 758.45819 720.5 0.001392 723.16162 769.87122 787.2 0.001266 723.44824 785.60828 845.3 0.001181 723.73499 806.68890 868.5 0.001149 724.02191 834.06934 911.2 0.001096 724.30890 868.48077 956.8 0.001047 724.59601 910.23853 1033.6 0.000970 724.88318 959.04480 1102.9 0.000907 725.17035 1013.82220 1126.3 0.000886 725.45758 1072.60461 1211.2 0.000826 725.74475 1132.51538 1259.3 0.000793 726.03186 1189.85095 1246.2 0.000803 726.31891 1240.32019 1247.4 0.000803 726.60583 1279.49683 1275.2 0.000785 726.89264 1303.53503 1263.2 0.000793 727.17932 1309.96387 1252.3 0.000798 727.46576 1298.23389 1220.1 0.000821 727.75208 1269.76245 1132.2 0.000886 728.03809 1227.55139 1067.9 0.000935 728.32385 1175.39575 974.5 0.001027 728.60931 1118.00000 935.8 0.001068 728.89441 1059.23267 932.3 0.001075 729.17926 1002.51691 840.3 0.001189 729.46362 950.43152 798.6 0.001249 729.74768 904.65210 772.2 0.001294 730.03125 866.00555 783.5 0.001276 730.31439 834.60400 775.9 0.001285 730.59698 810.01971 783.9 0.001276 730.87915 791.47925 763.4 0.001313 731.16071 778.03815 730.1 0.001372 731.44171 768.72693 710.1 0.001413 731.72211 762.64679 707.1 0.001413 732.00189 759.02710 761.9 0.001313 732.28107 757.23633 789.9 0.001266 732.55951 756.80090 777.3 0.001285 732.83722 757.34485 766.0 0.001303 733.11420 758.58789 739.3 0.001352 733.39044 760.37103 793.6 0.001257 733.66589 762.40247 787.1 0.001266 733.94049 764.60095 794.6 0.001257 734.21429 766.86487 798.8 0.001249 734.48718 769.14258 815.5 0.001223 734.75916 771.44391 768.7 0.001303 735.03021 773.84778 757.7 0.001322 735.30029 776.49164 780.4 0.001285 735.56940 779.59540 819.1 0.001223 735.83746 783.44989 824.9 0.001214 736.10449 788.41132 818.7 0.001223 736.37048 794.86426 832.9 0.001197 736.63531 803.16113 840.5 0.001189 736.89905 813.55121 852.4 0.001173 737.16168 826.11481 893.2 0.001119 737.42310 840.70837 897.1 0.001111 737.68329 856.93237 903.1 0.001104 737.94220 874.11932 898.4 0.001111 738.19989 891.36951 932.9 0.001075 738.45636 907.51904 953.3 0.001047 738.71143 921.33203 876.9 0.001141 738.96515 931.56067 967.9 0.001034 739.21753 937.16071 951.4 0.001054 739.46857 937.53156 961.1 0.001041 739.71808 932.67810 932.5 0.001075 739.96619 923.21783 911.0 0.001096 740.21283 910.22717 829.2 0.001206 740.45801 894.92914 843.6 0.001189 740.70160 878.62103 828.8 0.001206 740.94366 862.46686 838.5 0.001189 741.18414 847.44696 816.0 0.001223 741.42303 834.32172 783.5 0.001276 741.66028 823.62421 783.8 0.001276 741.89594 815.67499 792.2 0.001266 742.12982 810.61615 812.0 0.001231 742.36206 808.45831 800.8 0.001249 742.59259 809.12946 786.4 0.001276 742.82135 812.51782 842.2 0.001189 743.04828 818.49438 862.9 0.001157 743.27350 826.90613 887.9 0.001126 743.49683 837.54877 903.8 0.001104 743.71838 850.12408 919.4 0.001089 743.93805 864.20447 902.8 0.001111 744.15582 879.21246 937.1 0.001068 744.37170 894.40656 968.7 0.001034 744.58563 908.92413 945.7 0.001054 744.79761 921.78827 942.4 0.001061 745.00757 932.02130 976.2 0.001027 745.21558 938.77924 1012.2 0.000989 745.42157 941.50751 957.0 0.001047 745.62555 940.04724 904.2 0.001104 745.82745 934.63226 868.1 0.001149 746.02728 925.78650 811.2 0.001231 746.22498 914.19958 853.2 0.001173 746.42059 900.63513 887.1 0.001126 746.61407 885.88318 812.6 0.001231 746.80536 870.72504 815.9 0.001223 746.99451 855.89294 828.5 0.001206 747.18146 842.02240 786.0 0.001276 747.36621 829.61145 814.2 0.001231 747.54877 819.00140 792.5 0.001257 747.72906 810.37604 795.4 0.001257 747.90710 803.77350 809.2 0.001240 748.08282 799.10675 788.6 0.001266 748.25635 796.18561 758.5 0.001322 748.42749 794.74084 815.2 0.001223 748.59637 794.44495 792.4 0.001257 748.76288 794.93420 762.3 0.001313 748.92706 795.82867 766.1 0.001303 749.08893 796.75531 748.4 0.001332 749.24841 797.37579 785.0 0.001276 749.40546 797.41571 772.7 0.001294 749.56018 796.69958 782.9 0.001276 749.71246 795.16565 772.9 0.001294 749.86237 792.86078 772.4 0.001294 750.00983 789.91522 803.8 0.001240 750.15485 786.50732 802.0 0.001249 750.29742 782.83209 757.5 0.001322 750.43756 779.08673 744.4 0.001342 750.57526 775.14294 737.9 0.001352 750.71051 771.70593 793.5 0.001257 750.84326 768.45197 790.9 0.001266 750.97351 765.73083 717.4 0.001392 751.10132 763.42871 728.1 0.001372 751.22668 761.54822 708.5 0.001413 751.34949 760.07074 740.6 0.001352 751.46985 758.96539 748.6 0.001332 751.58765 758.19653 716.4 0.001392 751.70300 757.73035 780.0 0.001285 751.81586 757.65143 816.7 0.001223 751.92621 757.74829 751.5 0.001332 752.03412 758.09467 739.9 0.001352 752.13947 758.72784 720.5 0.001392 752.24231 759.68268 734.0 0.001362 752.34271 761.00763 781.1 0.001285 752.44061 762.76123 785.0 0.001276 752.53601 765.00574 793.0 0.001257 752.62891 767.80042 774.8 0.001294 752.71936 771.19202 767.0 0.001303 752.80737 775.20490 765.4 0.001303 752.89288 779.83148 788.7 0.001266 752.97595 785.02368 818.5 0.001223 753.05658 790.68530 778.0 0.001285 753.13483 796.66882 808.0 0.001240 753.21057 802.82800 796.2 0.001257 753.28394 808.81006 805.1 0.001240 753.35492 814.39880 818.2 0.001223 753.42346 819.28473 786.7 0.001276 753.48969 823.16711 727.3 0.001372 753.55353 825.78241 743.8 0.001342 753.61505 826.93115 793.8 0.001257 753.67426 826.56671 789.8 0.001266 753.73114 824.77954 811.1 0.001231 753.78571 821.64386 806.8 0.001240 753.83807 817.46948 770.5 0.001294 753.88812 812.56073 780.3 0.001285 753.93597 807.23328 764.4 0.001313 753.98169 801.78485 774.8 0.001294 754.02515 796.48053 756.3 0.001322 754.06647 791.53931 764.7 0.001303 754.10571 787.15454 755.6 0.001322 754.14282 783.39825 756.3 0.001322 754.17786 780.36108 777.1 0.001285 754.21088 778.06879 759.4 0.001313 754.24188 776.36041 759.5 0.001313 754.27094 775.50220 770.0 0.001303 754.29803 775.28729 796.1 0.001257 754.32324 775.65405 782.6 0.001276 754.34650 776.53680 759.3 0.001313 754.36798 777.86963 746.5 0.001342 754.38770 779.58508 770.4 0.001294 754.40558 781.61176 817.3 0.001223 754.42181 783.87366 782.5 0.001276 754.43634 786.28650 750.8 0.001332 754.44922 788.75775 772.6 0.001294 754.46057 791.18829 782.2 0.001276 754.47034 793.47760 818.5 0.001223 754.47864 795.52716 779.3 0.001285 754.48547 797.25220 806.3 0.001240 754.49091 798.61182 800.4 0.001249 754.49500 799.55511 806.1 0.001240 754.49780 800.05872 790.5 0.001266 754.49939 800.10895 815.4 0.001223 754.49976 799.69562 828.1 0.001206 754.49902 798.81311 798.8 0.001249 754.49719 797.46344 812.0 0.001231 754.49438 795.66394 777.0 0.001285 754.49066 793.45374 806.0 0.001240 754.48602 790.89520 787.2 0.001266 754.48059 788.07104 826.4 0.001214 754.47443 785.07477 769.7 0.001303 754.46753 782.00183 831.4 0.001206 754.46008 778.94257 777.0 0.001285 754.45203 775.97571 782.5 0.001276 754.44354 773.20386 803.1 0.001249 754.43469 770.60211 771.4 0.001294 754.42548 768.24280 796.6 0.001257 754.41602 766.14624 773.6 0.001294 754.40643 764.31952 797.8 0.001257 754.39679 762.64624 764.4 0.001313 754.38715 761.33917 804.0 0.001240 754.37756 760.26343 816.9 0.001223 754.36816 759.39417 794.8 0.001257 754.35907 758.70447 770.8 0.001294 754.35028 758.16681 787.3 0.001266 754.34198 757.75519 776.3 0.001285 754.33423 757.41498 763.4 0.001313 754.32709 757.18750 752.6 0.001332 754.32068 757.02441 772.7 0.001294 754.31512 756.91058 819.7 0.001223 754.31055 756.83514 759.5 0.001313 754.30695 756.79041 781.5 0.001276 754.30457 756.76770 749.1 0.001332 754.30341 756.77911 726.0 0.001382 754.30359 756.79059 755.2 0.001322 754.30530 756.81500 750.1 0.001332 754.30859 756.85175 717.4 0.001392 754.31360 756.89996 722.3 0.001382 754.32043 756.96033 787.8 0.001266 754.32922 757.03278 753.2 0.001332 754.34009 757.11945 742.5 0.001352 754.35315 757.22150 788.5 0.001266 754.36853 757.34192 731.5 0.001372 754.38641 757.45386 742.8 0.001342 754.40686 757.62335 757.4 0.001322 754.42999 757.82562 732.3 0.001362 754.45605 758.07935 767.1 0.001303 754.48505 758.37225 790.4 0.001266 754.51721 758.72754 730.6 0.001372 754.55261 759.16064 829.6 0.001206 754.59149 759.68964 759.4 0.001313 754.63397 760.33801 761.7 0.001313 754.68011 761.13269 760.1 0.001313 754.73022 762.10602 773.1 0.001294 754.78430 763.32855 774.0 0.001294 754.84259 764.78180 790.1 0.001266 754.90527 766.54858 783.2 0.001276 754.97241 768.68707 769.5 0.001303 755.04425 771.26215 810.3 0.001231 755.12097 774.34351 782.1 0.001276 755.20276 778.00409 815.4 0.001223 755.28967 782.31738 814.1 0.001231 755.38202 787.35461 782.1 0.001276 755.47992 793.17725 814.2 0.001231 755.58356 799.83307 773.6 0.001294 755.69312 807.34973 797.7 0.001257 755.80878 815.72876 842.0 0.001189 755.93079 824.93982 829.1 0.001206 756.05927 834.91791 838.6 0.001189 756.19446 845.55835 890.7 0.001126 756.33655 856.71600 903.6 0.001104 756.48572 868.20355 933.2 0.001075 756.64215 879.79236 912.6 0.001096 756.80615 891.21515 926.8 0.001082 756.97791 902.17297 933.1 0.001075 757.15753 912.34650 1003.3 0.000995 757.34540 921.41339 968.1 0.001034 757.54156 929.07239 979.1 0.001021 757.74640 935.07593 958.1 0.001041 757.96002 939.25946 945.3 0.001061 758.18268 941.56927 989.4 0.001008 758.41467 942.07251 969.0 0.001034 758.65619 940.88989 975.4 0.001027 758.90753 938.40247 929.9 0.001075 759.16882 934.86676 892.9 0.001119 759.44037 930.61542 916.4 0.001089 759.72247 925.96655 930.3 0.001075 760.01532 921.20197 935.0 0.001068 760.31915 916.55127 960.9 0.001041 760.63434 912.18170 858.5 0.001165 760.96106 908.19598 897.9 0.001111 761.29956 904.63354 895.1 0.001119 761.65015 901.48065 898.5 0.001111 762.01312 898.68274 944.2 0.001061 762.38873 896.15979 961.6 0.001041 762.77728 893.81982 848.1 0.001181 763.17902 891.56799 923.5 0.001082 763.59424 889.31183 923.8 0.001082 764.02332 886.96252 895.8 0.001119 764.46643 884.43744 917.1 0.001089 764.92395 881.66388 898.1 0.001111 765.39612 878.58435 889.6 0.001126 765.88330 875.16602 900.1 0.001111 766.38586 871.40698 903.7 0.001104 766.90399 867.34076 882.9 0.001134 767.43811 863.03406 866.1 0.001157 767.98853 858.57983 889.9 0.001126 768.55548 854.08362 860.0 0.001165 769.13940 849.66382 797.0 0.001257 769.74060 845.42242 854.8 0.001173 770.35944 841.44946 843.8 0.001189 770.99622 837.81390 848.2 0.001181 771.65131 834.56165 838.0 0.001197 772.32507 831.71411 858.4 0.001165 773.01782 829.26855 811.9 0.001231 773.72998 827.19879 783.0 0.001276 774.46191 825.46069 815.3 0.001223 775.21393 823.99451 803.4 0.001249 775.98645 822.72980 819.5 0.001223 776.77985 821.57623 824.3 0.001214 777.59448 820.50177 779.8 0.001285 778.43085 819.43060 746.7 0.001342 779.28918 818.32019 756.0 0.001322 780.16998 817.14746 777.7 0.001285 781.07361 815.90491 782.3 0.001276 782.00049 814.60345 769.1 0.001303 782.95105 813.26270 768.8 0.001303 783.92566 811.89160 757.3 0.001322 784.92480 810.56354 796.1 0.001257 785.94885 809.29413 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 2 o 30.561 30.997 180.00 3.15421 100.00 0 1 3 o 1.419 1.436 180.00 3.10980 4.52 0 0 4 o 0.000 0.435 180.00 2.86911 0.00 0 2 0 o 0.000 0.406 0.00 2.66990 0.00 1 2 1 o 17.268 16.665 0.00 2.33796 31.89 2 1 1 o 7.313 7.058 180.00 2.33796 13.50 1 1 4 o 30.201 30.298 0.00 2.28443 53.40 0 1 5 o 5.371 4.217 180.00 2.10873 8.18 1 2 3 o 1.082 1.054 0.00 2.02574 1.53 2 1 3 o 16.430 16.003 0.00 2.02574 23.25 0 2 4 o 69.025 67.262 0.00 1.95454 91.51 2 2 0 o 70.649 71.487 180.00 1.88791 43.99 2 2 2 o 0.001 0.004 0.00 1.79334 0.00 0 3 1 o 1.409 1.292 180.00 1.75891 1.55 1 1 6 o 24.410 22.943 0.00 1.70630 25.40 2 1 5 o 0.088 0.083 0.00 1.65483 0.09 1 2 5 o 6.160 5.821 0.00 1.65483 6.08 1 3 2 o 11.486 10.943 0.00 1.61991 10.93 3 1 2 o 38.484 36.667 180.00 1.61991 36.62 0 3 3 o 5.381 5.713 180.00 1.61380 5.09 2 2 4 o 7.313 8.104 0.00 1.57711 6.65 0 1 7 o 3.282 3.686 180.00 1.56728 2.95 0 2 6 o 0.028 0.055 180.00 1.55490 0.02 2 3 1 o 4.093 4.656 180.00 1.46882 3.31 3 2 1 o 8.607 9.792 180.00 1.46882 6.96 1 3 4 o 3.238 4.244 0.00 1.45526 2.58 3 1 4 o 3.188 4.179 180.00 1.45526 2.54 0 0 8 o 0.848 5.814 0.00 1.43456 0.17 0 3 5 o 7.631 6.322 180.00 1.40657 5.76 2 3 3 o 11.918 12.765 0.00 1.38111 8.74 3 2 3 o 0.095 0.101 180.00 1.38111 0.07 1 2 7 o 2.092 1.975 180.00 1.35161 1.48 2 1 7 o 0.983 0.928 0.00 1.35161 0.70 2 2 6 o 0.000 0.000 0.00 1.34365 0.00 1 1 8 o 21.404 21.416 0.00 1.34103 15.00 0 4 0 o 33.680 30.473 0.00 1.33495 11.72 0 4 2 o 13.857 14.428 180.00 1.30023 9.28 4 1 1 o 5.277 4.751 0.00 1.28692 3.48 1 4 1 o 5.632 5.071 0.00 1.28692 3.71 1 3 6 o 41.561 42.392 180.00 1.26588 26.77 3 1 6 o 2.904 2.962 0.00 1.26588 1.87 0 2 8 o 30.584 28.986 180.00 1.26369 19.65 3 2 5 o 15.286 13.001 180.00 1.24444 9.62 2 3 5 o 4.206 3.577 0.00 1.24444 2.65 0 1 9 o 0.915 0.687 180.00 1.24029 0.57 3 3 2 o 18.774 16.234 0.00 1.22938 11.61 4 1 3 o 6.471 5.117 180.00 1.22670 3.99 1 4 3 o 1.504 1.189 0.00 1.22670 0.93 0 4 4 o 10.064 10.672 180.00 1.21035 6.10 0 3 7 o 4.732 5.019 180.00 1.20589 2.85 4 2 0 o 18.188 16.772 180.00 1.19402 5.41 2 4 0 o 17.704 16.326 0.00 1.19402 5.27 2 4 2 o 3.989 5.240 0.00 1.16898 2.31 4 2 2 o 3.536 4.645 0.00 1.16898 2.05 3 3 4 o 0.001 0.025 0.00 1.15258 0.00 2 2 8 o 8.075 8.989 180.00 1.14221 4.55 4 1 5 o 0.455 0.532 180.00 1.12793 0.25 1 4 5 o 3.722 4.345 0.00 1.12793 2.07 2 1 9 o 7.326 5.894 0.00 1.12484 4.06 1 2 9 o 0.032 0.026 0.00 1.12484 0.02 2 4 4 o 13.633 12.600 180.00 1.10237 7.39 4 2 4 o 13.415 12.398 0.00 1.10237 7.27 2 3 7 o 5.518 5.497 0.00 1.09900 2.98 3 2 7 o 7.526 7.497 0.00 1.09900 4.07 1 1 10 o 12.981 13.113 180.00 1.09805 7.01 0 4 6 o 0.243 0.231 180.00 1.09470 0.13 1 3 8 o 3.358 3.000 0.00 1.09328 1.80 3 1 8 o 3.306 2.954 180.00 1.09328 1.78 4 3 1 o 0.636 0.909 0.00 1.06337 0.33 3 4 1 o 4.496 6.424 180.00 1.06337 2.35 0 5 1 o 0.000 0.000 0.00 1.06337 0.00 0 2 10 o 0.590 0.647 0.00 1.05437 0.31 3 3 6 o 9.697 11.436 180.00 1.05140 5.03 0 3 9 o 4.221 4.041 180.00 1.03660 2.16 5 1 2 o 2.848 3.080 180.00 1.03021 1.45 1 5 2 o 23.483 25.392 180.00 1.03021 11.98 3 4 3 o 0.113 0.137 0.00 1.02863 0.06 4 3 3 o 7.089 8.621 180.00 1.02863 3.61 0 5 3 o 0.045 0.055 180.00 1.02863 0.02 0 1 11 o 0.011 0.045 180.00 1.02395 0.01 1 4 7 o 2.055 2.088 180.00 1.01627 1.04 4 1 7 o 1.407 1.430 180.00 1.01627 0.71 2 4 6 o 0.103 0.084 0.00 1.01287 0.05 4 2 6 o 0.092 0.074 0.00 1.01287 0.05 5 2 1 o 3.850 4.645 0.00 0.98790 1.92 2 5 1 o 0.983 1.186 180.00 0.98790 0.49 5 1 4 o 0.006 0.006 180.00 0.98374 0.00 1 5 4 o 0.002 0.002 180.00 0.98374 0.00 2 2 10 o 0.001 0.001 180.00 0.98067 0.00 0 4 8 o 10.554 8.406 0.00 0.97727 5.23 0 5 5 o 1.586 1.164 180.00 0.96828 0.78 4 3 5 o 0.897 0.659 180.00 0.96828 0.44 3 4 5 o 5.148 3.780 180.00 0.96828 2.54 2 3 9 o 6.173 4.307 0.00 0.96632 3.05 3 2 9 o 0.160 0.112 180.00 0.96632 0.08 5 2 3 o 0.171 0.135 0.00 0.95986 0.08 2 5 3 o 5.033 3.960 0.00 0.95986 2.48 0 0 12 o 48.239 42.556 180.00 0.95637 5.94 1 2 11 o 5.033 4.492 180.00 0.95605 2.48 2 1 11 o 0.385 0.344 180.00 0.95605 0.19 1 3 10 o 3.611 3.846 0.00 0.94918 1.78 3 1 10 o 16.016 17.059 180.00 0.94918 7.88 3 3 8 o 0.020 0.018 0.00 0.94609 0.01 4 4 0 o 2.068 1.310 0.00 0.94395 0.51 4 4 2 o 0.012 0.004 180.00 0.93143 0.01 1 1 12 o 1.492 0.630 0.00 0.92709 0.74 5 1 6 o 32.955 33.246 0.00 0.91856 16.30 1 5 6 o 0.002 0.002 0.00 0.91856 0.00 2 4 8 o 7.508 8.390 0.00 0.91772 3.71 4 2 8 o 7.446 8.321 180.00 0.91772 3.68 2 5 5 o 0.043 0.033 180.00 0.91027 0.02 5 2 5 o 1.057 0.807 0.00 0.91027 0.52 1 4 9 o 0.197 0.145 180.00 0.90864 0.10 4 1 9 o 1.772 1.307 180.00 0.90864 0.88 5 3 2 o 12.529 12.025 0.00 0.90432 6.25 3 5 2 o 5.106 4.900 180.00 0.90432 2.55 0 2 12 o 0.373 0.373 0.00 0.90035 0.19 0 3 11 o 1.276 1.245 180.00 0.90009 0.64 4 4 4 o 14.941 14.590 180.00 0.89667 7.49 0 5 7 o 0.858 0.999 180.00 0.89485 0.43 4 3 7 o 1.046 1.218 180.00 0.89485 0.53 3 4 7 o 1.600 1.863 0.00 0.89485 0.80 0 6 0 o 4.586 7.830 180.00 0.88997 1.16 0 6 2 o 4.231 7.055 180.00 0.87945 2.17 6 1 1 o 0.247 0.370 0.00 0.87530 0.13 1 6 1 o 0.085 0.127 0.00 0.87530 0.04 3 5 4 o 1.223 1.207 0.00 0.87241 0.63 5 3 4 o 1.342 1.325 180.00 0.87241 0.70 0 1 13 o 0.146 0.111 180.00 0.87098 0.08 0 4 10 o 4.236 2.704 0.00 0.87026 2.20 6 1 3 o 0.703 0.535 0.00 0.85562 0.38 1 6 3 o 0.939 0.714 180.00 0.85562 0.50 2 2 12 o 17.613 15.247 0.00 0.85315 9.53 2 3 11 o 0.525 0.458 180.00 0.85292 0.28 3 2 11 o 2.426 2.116 0.00 0.85292 1.31 0 6 4 o 7.584 6.825 0.00 0.85001 4.14 4 4 6 o 0.000 0.000 180.00 0.84648 0.00 5 2 7 o 0.204 0.185 180.00 0.84847 0.11 2 5 7 o 0.029 0.026 0.00 0.84847 0.02 3 3 10 o 7.512 6.939 0.00 0.84803 4.13 5 1 8 o 0.003 0.004 180.00 0.84583 0.00 1 5 8 o 0.001 0.001 180.00 0.84583 0.00 2 6 0 o 1.622 3.678 180.00 0.84430 0.45 6 2 0 o 1.477 3.349 180.00 0.84430 0.41