data_NH4-K-NAT_20_HEAT_40_publ _pd_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40|H4-K-NAT_20_HEAT_400|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2010-12-15T23:09 _audit_author_name NH4-K-NAT_20_HEAT_400 _audit_update_record ; 2010-12-15T23:09 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 data_NH4-K-NAT_20_HEAT_40_overall _refine_ls_shift/su_max 16.61 _refine_ls_shift/su_mean 2.59 _computing_structure_refinement GSAS _refine_ls_number_parameters 42 _refine_ls_goodness_of_fit_all 2.39 _refine_ls_number_restraints 28 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase1|H4-K-NAT_20_HEAT_400|| 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase2|H4-K-NAT_20_HEAT_400|| 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase3|H4-K-NAT_20_HEAT_400|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_H_01|H4-K-NAT_20_HEAT_400| # Information for phase 1 data_NH4-K-NAT_20_HEAT_40_phase_1 _pd_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase1|H4-K-NAT_20_HEAT_400|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_H_01|H4-K-NAT_20_HEAT_400| #============================================================================== # 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 ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _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 dehy-NH4-K-NAT_20_heat_400 _cell_length_a 17.4722(5) _cell_length_b 18.5303(4) _cell_length_c 6.54294(14) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2118.38(11) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "F d d 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/4,+y+1/4,+z+1/4 3 +x+1/4,-y+1/4,+z+1/4 4 -x,-y+1/2,+z+1/2 101 +x,+y+1/2,+z+1/2 102 -x+1/4,+y+3/4,+z+3/4 103 +x+1/4,-y+3/4,+z+3/4 104 -x,-y,+z 201 +x+1/2,+y,+z+1/2 202 -x+3/4,+y+1/4,+z+3/4 203 +x+3/4,-y+1/4,+z+3/4 204 -x+1/2,-y+1/2,+z 301 +x+1/2,+y+1/2,+z 302 -x+3/4,+y+3/4,+z+1/4 303 +x+3/4,-y+3/4,+z+1/4 304 -x+1/2,-y,+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 Si Si1 0.0 0.0 -0.0610(8) 1.0 Uiso 0.0165(6) 8 Si Si2 0.14592(24) 0.21863(18) 0.5514(7) 1.0 Uiso 0.0165(6) 16 Al Al 0.03393(22) 0.09362(22) 0.5475(7) 1.0 Uiso 0.0165(6) 16 O O1 0.02217(34) 0.06889(23) 0.8002(8) 1.0 Uiso 0.0144(12) 16 O O2 0.06166(25) 0.18320(24) 0.5293(11) 1.0 Uiso 0.0144(12) 16 O O3 0.10424(30) 0.04146(25) 0.4363(9) 1.0 Uiso 0.0144(12) 16 O O4 0.20370(28) 0.16007(29) 0.6470(11) 1.0 Uiso 0.0144(12) 16 O O5 0.17432(23) 0.23328(32) 0.3208(8) 1.0 Uiso 0.0144(12) 16 K K 0.03405(31) 0.18848(28) 0.0644(11) 0.667(7) Uiso 0.0300(11) 16 N N 0.0996(25) 0.1810(19) 0.096(5) 0.333(7) Uiso 0.0300(11) 16 loop_ _atom_type_symbol _atom_type_number_in_cell O 80.0 Si 24.0 Al 16.0 K 10.665 N 5.335 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al2 K1.33 N0.67 O10 Si3" _chemical_formula_weight 359.68 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 O1 1.6138(16) . 1_554 N Si1 O1 1.6138(16) . 104_554 N Si1 O4 3.523(8) . 102_544 N Si1 O4 3.523(8) . 203_454 N Si1 O5 1.6087(16) . 102_544 N Si1 O5 1.6087(16) . 203_454 N Si1 K 3.637(5) . 1_555 N Si1 K 4.025(5) . 102_544 N Si1 K 3.637(5) . 104_555 N Si1 K 4.025(5) . 203_454 N Si2 Al 3.032(4) . 1_555 N Si2 Al 3.075(4) . 2_555 N Si2 O2 1.6184(22) . 1_555 N Si2 O3 3.446(4) . 1_555 N Si2 O3 1.6126(22) . 2_555 N Si2 O4 1.6088(22) . 1_555 N Si2 O4 3.514(7) . 204_555 N Si2 O5 1.6115(22) . 1_555 N Si2 O5 3.597(5) . 204_555 N Si2 K 3.780(7) . 1_555 N Si2 K 3.924(7) . 1_556 N Si2 K 4.087(7) . 3_555 N Si2 K 3.586(6) . 4_555 N Al Si2 3.032(4) . 1_555 N Al Si2 3.075(4) . 102_544 N Al O1 1.7284(22) . 1_555 N Al O1 3.573(5) . 104_555 N Al O2 1.7333(22) . 1_555 N Al O3 1.7241(22) . 1_555 N Al O3 3.553(7) . 104_555 N Al O4 3.277(5) . 1_555 N Al O4 3.547(7) . 102_544 N Al O4 1.7142(22) . 203_454 N Al K 3.617(7) . 1_555 N Al K 3.812(7) . 1_556 N O1 Si1 1.6138(16) . 1_556 N O1 Al 1.7284(22) . 1_555 N O1 Al 3.573(5) . 104_555 N O1 O1 2.668(8) . 104_555 N O1 O2 2.847(6) . 1_555 N O1 O3 2.826(6) . 1_555 N O1 O3 3.838(8) . 104_555 N O1 O4 3.731(8) . 1_555 N O1 O4 3.975(7) . 102_544 N O1 O4 2.923(6) . 203_454 N O1 O4 4.102(8) . 203_455 N O1 O5 2.554(5) . 102_545 N O1 O5 2.644(5) . 203_455 N O1 K 2.818(7) . 1_556 N O1 K 4.161(9) . 102_545 N O1 K 4.164(7) . 203_455 N O1 N 3.15(4) . 1_556 N O1 N 3.03(4) . 203_455 N O2 Si2 1.6184(22) . 1_555 N O2 Al 1.7333(22) . 1_555 N O2 O1 2.847(6) . 1_555 N O2 O3 2.797(6) . 1_555 N O2 O3 2.691(5) . 2_555 N O2 O3 4.288(8) . 203_454 N O2 O4 2.634(5) . 1_555 N O2 O4 2.701(5) . 203_454 N O2 O5 2.569(6) . 1_555 N O2 K 3.082(9) . 1_555 N O2 K 3.535(9) . 1_556 N O2 K 4.708(7) . 3_555 N O2 K 2.916(6) . 4_555 N O2 N 2.910(32) . 1_555 N O3 Si2 3.446(4) . 1_555 N O3 Si2 1.6126(22) . 102_544 N O3 Al 1.7241(22) . 1_555 N O3 Al 3.553(7) . 104_555 N O3 O1 2.826(6) . 1_555 N O3 O1 3.838(8) . 104_555 N O3 O2 2.797(6) . 1_555 N O3 O2 4.288(8) . 3_555 N O3 O2 2.691(5) . 102_544 N O3 O3 3.954(11) . 104_555 N O3 O4 3.123(6) . 1_555 N O3 O4 2.649(6) . 102_544 N O3 O4 2.791(6) . 203_454 N O3 O5 3.835(8) . 1_555 N O3 O5 2.670(6) . 102_544 N O3 O5 4.318(8) . 102_545 N O3 O5 3.976(7) . 203_454 N O3 K 3.853(7) . 1_555 N O3 K 3.263(7) . 3_555 N O3 K 3.684(8) . 102_545 N O4 Si1 3.523(8) . 2_555 N O4 Si2 1.6088(22) . 1_555 N O4 Si2 3.514(7) . 204_555 N O4 Al 3.277(5) . 1_555 N O4 Al 3.547(7) . 2_555 N O4 Al 1.7142(22) . 3_555 N O4 O1 3.731(8) . 1_555 N O4 O1 3.975(7) . 2_555 N O4 O1 4.102(8) . 3_554 N O4 O1 2.923(6) . 3_555 N O4 O2 2.634(5) . 1_555 N O4 O2 2.701(5) . 3_555 N O4 O3 3.123(6) . 1_555 N O4 O3 2.649(6) . 2_555 N O4 O3 2.791(6) . 3_555 N O4 O4 3.705(12) . 204_555 N O4 O5 2.581(6) . 1_555 N O4 O5 3.606(8) . 204_555 N O4 K 4.064(7) . 1_556 N O4 K 3.169(7) . 3_555 N O4 K 4.255(7) . 102_545 N O5 Si1 1.6087(16) . 2_555 N O5 Si2 1.6115(22) . 1_555 N O5 Si2 3.597(5) . 204_555 N O5 O1 2.554(5) . 2_554 N O5 O1 2.644(5) . 3_554 N O5 O2 2.569(6) . 1_555 N O5 O3 3.835(8) . 1_555 N O5 O3 4.318(8) . 2_554 N O5 O3 2.670(6) . 2_555 N O5 O3 3.976(7) . 3_555 N O5 O4 2.581(6) . 1_555 N O5 O4 3.606(8) . 204_555 N O5 O5 2.716(8) . 204_555 N O5 K 3.084(7) . 1_555 N O5 K 3.872(8) . 2_555 N O5 K 3.716(8) . 3_555 N O5 K 4.230(7) . 4_555 N O5 N 2.19(4) . 1_555 N K Si1 3.637(5) . 1_555 N K Si1 4.025(5) . 2_555 N K Si2 3.924(7) . 1_554 N K Si2 3.780(7) . 1_555 N K Si2 3.586(6) . 4_554 N K Si2 4.087(7) . 203_454 N K Al 3.812(7) . 1_554 N K Al 3.617(7) . 1_555 N K O1 2.818(7) . 1_554 N K O1 4.161(9) . 2_554 N K O1 4.164(7) . 3_554 N K O2 3.535(9) . 1_554 N K O2 3.082(9) . 1_555 N K O2 2.916(6) . 4_554 N K O2 4.708(7) . 203_454 N K O3 3.853(7) . 1_555 N K O3 3.684(8) . 2_554 N K O3 3.263(7) . 203_454 N K O4 4.064(7) . 1_554 N K O4 4.255(7) . 2_554 N K O4 3.169(7) . 203_454 N K O5 3.084(7) . 1_555 N K O5 4.230(7) . 4_554 N K O5 3.872(8) . 102_544 N K O5 3.716(8) . 203_454 N K K 4.161(6) . 4_554 N K K 4.161(6) . 4_555 N K N 1.17(4) . 1_555 N N O1 3.15(4) . 1_554 N N O1 3.03(4) . 3_554 N N O2 2.910(32) . 1_555 N N O5 2.19(4) . 1_555 N N K 1.17(4) . 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 O1 Si1 O1 111.5(5) 1_554 . 104_543 N O1 Si1 O5 104.87(26) 1_554 . 102_544 N O1 Si1 O5 110.28(29) 1_554 . 203_454 N O1 Si1 K 47.77(20) 1_554 . 1_555 N O1 Si1 K 157.80(30) 1_554 . 104_544 N O1 Si1 O5 110.28(29) 104_543 . 102_544 N O1 Si1 O5 104.87(26) 104_543 . 203_454 N O1 Si1 K 157.80(30) 104_543 . 1_555 N O1 Si1 K 47.77(20) 104_543 . 104_544 N O5 Si1 O5 115.2(5) 102_544 . 203_454 N O5 Si1 K 85.96(24) 102_544 . 1_555 N O5 Si1 K 80.14(24) 102_544 . 104_544 N O5 Si1 K 80.14(24) 203_454 . 1_555 N O5 Si1 K 85.96(24) 203_454 . 104_544 N K Si1 K 153.93(23) 1_555 . 104_544 N O2 Si2 O3 112.76(34) 1_555 . 2_555 N O2 Si2 O4 109.39(32) 1_555 . 1_555 N O2 Si2 O5 105.35(33) 1_555 . 1_555 N O2 Si2 K 53.07(19) 1_555 . 4_555 N O3 Si2 O4 110.7(4) 2_555 . 1_555 N O3 Si2 O5 111.8(4) 2_555 . 1_555 N O3 Si2 K 65.40(23) 2_555 . 4_555 N O4 Si2 O5 106.5(4) 1_555 . 1_555 N O4 Si2 K 149.88(32) 1_555 . 4_555 N O5 Si2 K 102.20(26) 1_555 . 4_555 N O1 Al O2 110.65(33) 1_555 . 1_555 N O1 Al O3 109.86(34) 1_555 . 1_555 N O1 Al O4 116.2(4) 1_555 . 203_454 N O1 Al K 164.84(30) 1_555 . 1_555 N O2 Al O3 107.99(31) 1_555 . 1_555 N O2 Al O4 103.14(26) 1_555 . 203_454 N O2 Al K 58.30(27) 1_555 . 1_555 N O3 Al O4 108.55(34) 1_555 . 203_454 N O3 Al K 84.45(25) 1_555 . 1_555 N O4 Al K 61.18(23) 203_454 . 1_555 N Si1 O1 Al 141.0(4) 1_556 . 1_555 N Si1 O1 K 107.13(25) 1_556 . 1_556 N Al O1 K 111.69(23) 1_555 . 1_556 N Si2 O2 Al 129.54(34) 1_555 . 1_555 N Si2 O2 K 102.57(33) 1_555 . 1_555 N Si2 O2 K 100.59(24) 1_555 . 4_555 N Al O2 K 93.11(30) 1_555 . 1_555 N Al O2 K 127.97(25) 1_555 . 4_555 N K O2 K 87.82(22) 1_555 . 4_555 N Si2 O3 Al 134.3(4) 102_544 . 1_555 N Si2 O3 K 87.89(25) 102_544 . 3_555 N Al O3 K 136.51(28) 1_555 . 3_555 N Si2 O4 Al 139.8(4) 1_555 . 3_555 N Si2 O4 K 113.56(29) 1_555 . 3_555 N Al O4 K 90.53(26) 3_555 . 3_555 N Si1 O5 Si2 141.9(4) 2_555 . 1_555 N Si1 O5 K 114.42(30) 2_555 . 1_555 N Si2 O5 K 102.67(25) 1_555 . 1_555 N Si1 K Si2 108.19(15) 1_555 . 4_554 N Si1 K Al 74.35(15) 1_555 . 1_555 N Si1 K O1 25.09(7) 1_555 . 1_554 N Si1 K O2 102.58(20) 1_555 . 1_555 N Si1 K O2 132.19(19) 1_555 . 4_554 N Si1 K O3 90.40(17) 1_555 . 203_454 N Si1 K O4 61.90(17) 1_555 . 203_454 N Si1 K O5 120.75(19) 1_555 . 1_555 N Si1 K K 107.59(15) 1_555 . 4_554 N Si1 K K 131.05(20) 1_555 . 4_555 N Si1 K N 94.9(19) 1_555 . 1_555 N Si2 K Al 104.68(19) 4_554 . 1_555 N Si2 K O1 107.36(20) 4_554 . 1_554 N Si2 K O2 100.12(20) 4_554 . 1_555 N Si2 K O2 26.34(8) 4_554 . 4_554 N Si2 K O3 26.71(6) 4_554 . 203_454 N Si2 K O4 84.51(18) 4_554 . 203_454 N Si2 K O5 125.48(22) 4_554 . 1_555 N Si2 K K 57.84(15) 4_554 . 4_554 N Si2 K K 60.32(18) 4_554 . 4_555 N Si2 K N 156.6(19) 4_554 . 1_555 N Al K O1 98.84(18) 1_555 . 1_554 N Al K O2 28.59(7) 1_555 . 1_555 N Al K O2 117.69(24) 1_555 . 4_554 N Al K O3 80.85(17) 1_555 . 203_454 N Al K O4 28.29(7) 1_555 . 203_454 N Al K O5 69.87(14) 1_555 . 1_555 N Al K K 162.40(23) 1_555 . 4_554 N Al K K 65.10(8) 1_555 . 4_555 N Al K N 77.7(16) 1_555 . 1_555 N O1 K O2 126.30(23) 1_554 . 1_555 N O1 K O2 123.42(26) 1_554 . 4_554 N O1 K O3 99.71(20) 1_554 . 203_454 N O1 K O4 86.30(20) 1_554 . 203_454 N O1 K O5 127.15(24) 1_554 . 1_555 N O1 K K 85.85(13) 1_554 . 4_554 N O1 K K 153.12(26) 1_554 . 4_555 N O1 K N 95.1(19) 1_554 . 1_555 N O2 K O2 101.14(25) 1_555 . 4_554 N O2 K O3 85.00(19) 1_555 . 203_454 N O2 K O4 51.17(12) 1_555 . 203_454 N O2 K O5 49.24(13) 1_555 . 1_555 N O2 K K 146.95(24) 1_555 . 4_554 N O2 K K 44.45(9) 1_555 . 4_555 N O2 K N 70.6(17) 1_555 . 1_555 N O2 K O3 51.25(13) 4_554 . 203_454 N O2 K O4 105.65(24) 4_554 . 203_454 N O2 K O5 106.20(21) 4_554 . 1_555 N O2 K K 47.73(21) 4_554 . 4_554 N O2 K K 56.70(22) 4_554 . 4_555 N O2 K N 132.1(18) 4_554 . 1_555 N O3 K O4 58.07(16) 203_454 . 203_454 N O3 K O5 126.98(23) 203_454 . 1_555 N O3 K K 81.63(17) 203_454 . 4_554 N O3 K K 57.99(19) 203_454 . 4_555 N O3 K N 155.6(18) 203_454 . 1_555 N O4 K O5 97.67(18) 203_454 . 1_555 N O4 K K 136.80(25) 203_454 . 4_554 N O4 K K 69.46(14) 203_454 . 4_555 N O4 K N 104.0(16) 203_454 . 1_555 N O5 K K 120.50(24) 1_555 . 4_554 N O5 K K 69.64(14) 1_555 . 4_555 N O5 K N 32.7(18) 1_555 . 1_555 N K K K 103.65(22) 4_554 . 4_555 N K K N 119.0(17) 4_554 . 1_555 N K K N 101.8(18) 4_555 . 1_555 N # Information for phase 2 data_NH4-K-NAT_20_HEAT_40_phase_2 _pd_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase2|H4-K-NAT_20_HEAT_400|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_H_01|H4-K-NAT_20_HEAT_400| #============================================================================== # 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 ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _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 Un _cell_length_a 17.2918(14) _cell_length_b 18.4221(14) _cell_length_c 6.5277(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2079.41(22) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "F d d 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/4,+y+1/4,+z+1/4 3 +x+1/4,-y+1/4,+z+1/4 4 -x,-y+1/2,+z+1/2 101 +x,+y+1/2,+z+1/2 102 -x+1/4,+y+3/4,+z+3/4 103 +x+1/4,-y+3/4,+z+3/4 104 -x,-y,+z 201 +x+1/2,+y,+z+1/2 202 -x+3/4,+y+1/4,+z+3/4 203 +x+3/4,-y+1/4,+z+3/4 204 -x+1/2,-y+1/2,+z 301 +x+1/2,+y+1/2,+z 302 -x+3/4,+y+3/4,+z+1/4 303 +x+3/4,-y+3/4,+z+1/4 304 -x+1/2,-y,+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 O O1 0.0 0.0 0.0 1.0 Uiso 0.025 8 loop_ _atom_type_symbol _atom_type_number_in_cell O 8.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum O _chemical_formula_weight 16.00 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? # Information for phase 3 data_NH4-K-NAT_20_HEAT_40_phase_3 _pd_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase3|H4-K-NAT_20_HEAT_400|| # Histograms for phase 3 loop_ _pd_block_diffractogram_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_H_01|H4-K-NAT_20_HEAT_400| #============================================================================== # 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 ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _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 dehy-K-NAT _cell_length_a 17.1029(16) _cell_length_b 18.2411(20) _cell_length_c 6.4914(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2025.2(5) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "F d d 2" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/4,+y+1/4,+z+1/4 3 +x+1/4,-y+1/4,+z+1/4 4 -x,-y+1/2,+z+1/2 101 +x,+y+1/2,+z+1/2 102 -x+1/4,+y+3/4,+z+3/4 103 +x+1/4,-y+3/4,+z+3/4 104 -x,-y,+z 201 +x+1/2,+y,+z+1/2 202 -x+3/4,+y+1/4,+z+3/4 203 +x+3/4,-y+1/4,+z+3/4 204 -x+1/2,-y+1/2,+z 301 +x+1/2,+y+1/2,+z 302 -x+3/4,+y+3/4,+z+1/4 303 +x+3/4,-y+3/4,+z+1/4 304 -x+1/2,-y,+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 O O1 0.0 0.0 0.0 1.0 Uiso 0.025 8 loop_ _atom_type_symbol _atom_type_number_in_cell O 8.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum O _chemical_formula_weight 16.00 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? # Powder diffraction data for histogram 1 data_NH4-K-NAT_20_HEAT_40_p_01 _pd_block_id 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_H_01|H4-K-NAT_20_HEAT_400| #============================================================================== # 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' # phase table loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_pref_orient_corr _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase1|H4-K-NAT_20_HEAT_400|| ? ; March-Dollase AXIS 1 Ratio= 0.95625 h= 0.000 k= 0.000 l= 1.000 ; ; 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) = 0.000 #2(GV) = -26.444 #3(GW) = 1.438 #4(LX) = 2.275 #5(LY) = 22.036 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= -2.21 #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 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00200 2 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase2|H4-K-NAT_20_HEAT_400|| ? ; March-Dollase AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 ; ; 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) = 1595.450 #2(GV) = -7.000 #3(GW) = 1.878 #4(LX) = 0.000 #5(LY) = 4.287 #6(trns) = 0.000 #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 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00200 3 2010-12-15T23:09|NH4-K-NAT_20_HEAT_40_phase3|H4-K-NAT_20_HEAT_400|| ? ; March-Dollase AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 ; ; 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) = 360.759 #2(GV) = -3.080 #3(GW) = 4.318 #4(LX) = 0.000 #5(LY) = 63.775 #6(trns) = 0.000 #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 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00200 loop_ _atom_type_symbol _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 O 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 Si 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C Al 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C K 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 International_Tables_Vol_C N 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_wavelength 0.77486 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0352 _pd_proc_ls_prof_wR_factor 0.0489 _pd_proc_ls_prof_wR_expected 0.0217 _refine_ls_R_Fsqd_factor 0.06813 _pd_proc_ls_background_function ; GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 1665.33 2: -912.651 3: 320.011 4: -34.4270 5: -181.203 6: 218.100 7: -68.8501 8: -40.3635 9: 45.7998 10: -41.7783 11: 48.3146 12: -17.3591 ; _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_info_datetime 2010-12-15T23:09:40 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 4.405 _pd_meas_2theta_range_max 61.25 _pd_meas_2theta_range_inc 0.005 _pd_proc_2theta_range_min 4.39243 _pd_proc_2theta_range_max 61.23743 _pd_proc_2theta_range_inc 0.005 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 2592.0 0.0 4639.33252 . 2536.0 0.0 4626.30957 . 2610.0 0.0 4613.34473 . 2531.0 0.0 4600.44043 . 2540.0 0.0 4587.59570 . 2598.0 0.0 4574.81104 . 2541.0 0.0 4562.08350 . 2519.0 0.0 4549.41553 . 2450.0 0.0 4536.80566 . 2493.0 0.0 4524.25586 . 2531.0 0.0 4511.76270 . 2555.0 0.0 4499.32861 . 2621.0 0.0 4486.95166 . 2603.0 0.0 4474.63330 . 2413.0 0.0 4462.37207 . 2563.0 0.0 4450.16748 . 2524.0 0.0 4438.02051 . 2446.0 0.0 4425.93213 . 2590.0 0.0 4413.89941 . 2571.0 0.0 4401.92188 . 2636.0 0.0 4390.00195 . 2511.0 0.0 4378.13770 . 2470.0 0.0 4366.33057 . 2567.0 0.0 4354.57910 . 2583.0 0.0 4342.88232 . 2435.0 0.0 4331.24121 . 2622.0 0.0 4319.65576 . 2660.0 0.0 4308.12500 . 2575.0 0.0 4296.64990 . 2607.0 0.0 4285.22900 . 2503.0 0.0 4273.86328 . 2469.0 0.0 4262.55127 . 2582.0 0.0 4251.29443 . 2504.0 0.0 4240.09033 . 2537.0 0.0 4228.94189 . 2531.0 0.0 4217.84619 . 2569.0 0.0 4206.80371 . 2518.0 0.0 4195.81396 . 2574.0 0.0 4184.87939 . 2514.0 0.0 4173.99609 . 2571.0 0.0 4163.16602 . 2534.0 0.0 4152.38818 . 2561.0 0.0 4141.66406 . 2619.0 0.0 4130.99121 . 2554.0 0.0 4120.37012 . 2539.0 0.0 4109.80078 . 2468.0 0.0 4099.28369 . 2539.0 0.0 4088.81885 . 2585.0 0.0 4078.40479 . 2557.0 0.0 4068.04199 . 2622.0 0.0 4057.72998 . 2683.0 0.0 4047.46997 . 2624.0 0.0 4037.26001 . 2600.0 0.0 4027.10059 . 2555.0 0.0 4016.99097 . 2575.0 0.0 4006.93286 . 2615.0 0.0 3996.92261 . 2585.0 0.0 3986.96436 . 2518.0 0.0 3977.05444 . 2576.0 0.0 3967.19507 . 2498.0 0.0 3957.38428 . 2639.0 0.0 3947.62305 . 2659.0 0.0 3937.91064 . 2571.0 0.0 3928.24731 . 2540.0 0.0 3918.63354 . 2616.0 0.0 3909.06689 . 2609.0 0.0 3899.54907 . 2547.0 0.0 3890.07959 . 2586.0 0.0 3880.65820 . 2539.0 0.0 3871.28394 . 2542.0 0.0 3861.95776 . 2574.0 0.0 3852.67896 . 2530.0 0.0 3843.44873 . 2545.0 0.0 3834.26465 . 2625.0 0.0 3825.12744 . 2537.0 0.0 3816.03687 . 2535.0 0.0 3806.99463 . 2551.0 0.0 3797.99780 . 2552.0 0.0 3789.04712 . 2620.0 0.0 3780.14331 . 2615.0 0.0 3771.28662 . 2632.0 0.0 3762.47412 . 2557.0 0.0 3753.70801 . 2535.0 0.0 3744.98706 . 2504.0 0.0 3736.31226 . 2434.0 0.0 3727.68237 . 2553.0 0.0 3719.09741 . 2639.0 0.0 3710.55786 . 2567.0 0.0 3702.06348 . 2603.0 0.0 3693.61304 . 2535.0 0.0 3685.20679 . 2684.0 0.0 3676.84546 . 2501.0 0.0 3668.52905 . 2542.0 0.0 3660.25610 . 2426.0 0.0 3652.02661 . 2554.0 0.0 3643.84082 . 2623.0 0.0 3635.69922 . 2559.0 0.0 3627.60156 . 2632.0 0.0 3619.54639 . 2663.0 0.0 3611.53418 . 2557.0 0.0 3603.56519 . 2605.0 0.0 3595.63916 . 2678.0 0.0 3587.75586 . 2617.0 0.0 3579.91431 . 2525.0 0.0 3572.11572 . 2682.0 0.0 3564.35986 . 2633.0 0.0 3556.64526 . 2731.0 0.0 3548.97290 . 2588.0 0.0 3541.34229 . 2703.0 0.0 3533.75391 . 2666.0 0.0 3526.20605 . 2627.0 0.0 3518.69995 . 2618.0 0.0 3511.23535 . 2608.0 0.0 3503.81201 . 2568.0 0.0 3496.42871 . 2597.0 0.0 3489.08667 . 2577.0 0.0 3481.78467 . 2708.0 0.0 3474.52393 . 2581.0 0.0 3467.30322 . 2682.0 0.0 3460.12207 . 2649.0 0.0 3452.98120 . 2715.0 0.0 3445.88062 . 2673.0 0.0 3438.81982 . 2697.0 0.0 3431.79810 . 2640.0 0.0 3424.81616 . 2544.0 0.0 3417.87354 . 2680.0 0.0 3410.97095 . 2548.0 0.0 3404.10620 . 2526.0 0.0 3397.28027 . 2598.0 0.0 3390.49341 . 2577.0 0.0 3383.74561 . 2549.0 0.0 3377.03589 . 2597.0 0.0 3370.36401 . 2610.0 0.0 3363.73096 . 2545.0 0.0 3357.13599 . 2595.0 0.0 3350.57886 . 2660.0 0.0 3344.05908 . 2677.0 0.0 3337.57690 . 2603.0 0.0 3331.13281 . 2746.0 0.0 3324.72559 . 2540.0 0.0 3318.35571 . 2610.0 0.0 3312.02295 . 2687.0 0.0 3305.72803 . 2701.0 0.0 3299.46851 . 2600.0 0.0 3293.24634 . 2584.0 0.0 3287.06055 . 2704.0 0.0 3280.91064 . 2663.0 0.0 3274.79810 . 2557.0 0.0 3268.72095 . 2585.0 0.0 3262.68018 . 2591.0 0.0 3256.67505 . 2633.0 0.0 3250.70581 . 2586.0 0.0 3244.77222 . 2582.0 0.0 3238.87402 . 2695.0 0.0 3233.01074 . 2651.0 0.0 3227.18311 . 2630.0 0.0 3221.39014 . 2512.0 0.0 3215.63257 . 2647.0 0.0 3209.90967 . 2577.0 0.0 3204.22217 . 2575.0 0.0 3198.56836 . 2616.0 0.0 3192.94922 . 2601.0 0.0 3187.36401 . 2515.0 0.0 3181.81372 . 2600.0 0.0 3176.29712 . 2543.0 0.0 3170.81421 . 2572.0 0.0 3165.36499 . 2642.0 0.0 3159.94995 . 2516.0 0.0 3154.56812 . 2631.0 0.0 3149.21948 . 2560.0 0.0 3143.90430 . 2694.0 0.0 3138.62231 . 2594.0 0.0 3133.37378 . 2591.0 0.0 3128.15796 . 2613.0 0.0 3122.97437 . 2625.0 0.0 3117.82373 . 2606.0 0.0 3112.70605 . 2555.0 0.0 3107.62012 . 2570.0 0.0 3102.56665 . 2579.0 0.0 3097.54517 . 2578.0 0.0 3092.55615 . 2676.0 0.0 3087.59888 . 2727.0 0.0 3082.67334 . 2521.0 0.0 3077.77930 . 2560.0 0.0 3072.91724 . 2638.0 0.0 3068.08618 . 2532.0 0.0 3063.28638 . 2592.0 0.0 3058.51782 . 2655.0 0.0 3053.78125 . 2609.0 0.0 3049.07471 . 2597.0 0.0 3044.39868 . 2628.0 0.0 3039.75415 . 2525.0 0.0 3035.13965 . 2664.0 0.0 3030.55591 . 2511.0 0.0 3026.00220 . 2518.0 0.0 3021.47852 . 2494.0 0.0 3016.98535 . 2575.0 0.0 3012.52246 . 2674.0 0.0 3008.08911 . 2688.0 0.0 3003.68530 . 2600.0 0.0 2999.31128 . 2621.0 0.0 2994.96704 . 2662.0 0.0 2990.65210 . 2573.0 0.0 2986.36597 . 2668.0 0.0 2982.10938 . 2655.0 0.0 2977.88208 . 2630.0 0.0 2973.68359 . 2647.0 0.0 2969.51367 . 2574.0 0.0 2965.37256 . 2546.0 0.0 2961.26050 . 2563.0 0.0 2957.17627 . 2597.0 0.0 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1933.38623 4691.54834 5220.0 0.0001929 1932.48328 4642.49072 5231.0 0.0001929 1931.58093 4612.56934 5182.0 0.0001929 1930.67957 4609.81104 5273.0 0.0001877 1929.77869 4642.82373 5344.0 0.0001877 1928.87891 4720.65625 5505.0 0.0001826 1927.97949 4852.42725 5579.0 0.0001778 1927.08130 5046.70166 5817.0 0.0001731 1926.18347 5310.56592 5926.0 0.0001687 1925.28674 5648.39893 6343.0 0.0001562 1924.39087 6060.16504 6484.0 0.0001524 1923.49536 6538.95117 6713.0 0.0001487 1922.60095 7067.31934 6875.0 0.0001452 1921.70703 7612.44043 7228.0 0.0001384 1920.81421 8121.77246 7391.0 0.0001352 1919.92175 8524.51465 7431.0 0.0001352 1919.03052 8746.12012 7217.0 0.0001384 1918.13965 8736.14453 7262.0 0.0001384 1917.24988 8493.24316 7098.0 0.0001417 1916.36096 8065.84912 6976.0 0.0001417 1915.47241 7527.89404 6726.0 0.0001487 1914.58496 6950.59131 6327.0 0.0001562 1913.69800 6387.19971 5897.0 0.0001687 1912.81213 5871.11035 5420.0 0.0001826 1911.92664 5420.04932 5365.0 0.0001877 1911.04236 5040.97998 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1905.85596 2001.0 0.000494 1511.87061 1949.99707 2004.0 0.000494 1511.40320 2001.24036 2063.0 0.000494 1510.93652 2059.70410 2145.0 0.000473 1510.47009 2125.28906 2201.0 0.000453 1510.00452 2197.23682 2205.0 0.000453 1509.53931 2273.95435 2202.0 0.000453 1509.07471 2352.73975 2175.0 0.000453 1508.61060 2429.75244 2354.0 0.000416 1508.14685 2500.21143 2349.0 0.000434 1507.68384 2559.08569 2353.0 0.000416 1507.22119 2602.07104 2457.0 0.000400 1506.75916 2626.38550 2439.0 0.000416 1506.29761 2630.97705 2470.0 0.000400 1505.83655 2616.22754 2395.0 0.000416 1505.37598 2583.67041 2457.0 0.000400 1504.91614 2536.00781 2369.0 0.000416 1504.45679 2477.11938 2267.0 0.000434 1503.99768 2411.62939 2310.0 0.000434 1503.53931 2344.11890 2242.0 0.000453 1503.08130 2278.39624 2180.0 0.000453 1502.62402 2217.17456 2207.0 0.000453 1502.16699 2161.55444 2145.0 0.000473 1501.71069 2113.39648 2074.0 0.000473 1501.25488 2072.32007 2101.0 0.000473 1500.79944 2038.06616 2001.0 0.000494 1500.34473 2010.10962 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2511.0 0.000400 1454.91553 2601.40552 2463.0 0.000400 1454.51221 2616.60034 2444.0 0.000416 1454.10913 2609.36523 2412.0 0.000416 1453.70667 2581.97925 2338.0 0.000434 1453.30457 2539.85083 2273.0 0.000434 1452.90295 2489.47241 2253.0 0.000453 1452.50183 2436.61694 2229.0 0.000453 1452.10107 2385.44312 2224.0 0.000453 1451.70081 2338.36255 2222.0 0.000453 1451.30103 2296.23022 2172.0 0.000453 1450.90161 2258.62939 2156.0 0.000473 1450.50269 2224.21460 2221.0 0.000453 1450.10425 2191.15405 2234.0 0.000453 1449.70605 2157.69482 2177.0 0.000453 1449.30859 2122.71338 2207.0 0.000453 1448.91138 2086.00562 2105.0 0.000473 1448.51465 2048.21948 2030.0 0.000494 1448.11841 2010.48315 2138.0 0.000473 1447.72253 1973.99866 2054.0 0.000494 1447.32727 1939.76416 2039.0 0.000494 1446.93225 1908.46606 1940.0 0.000517 1446.53784 1880.49072 1911.0 0.000517 1446.14368 1855.98840 1904.0 0.000517 1445.75012 1834.94153 1812.0 0.000541 1445.35681 1817.21252 1864.0 0.000541 1444.96411 1802.58142 1847.0 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. . . 995.0 . . . 972.0 . . . 913.0 . . . 929.0 . . . 990.0 . . . 975.0 . . . 950.0 . . . 994.0 . . . 957.0 . . . 953.0 . . . 972.0 . . . 994.0 . . . 937.0 . . . 930.0 . . . 978.0 . . . 1009.0 . . . 962.0 . . . 962.0 . . . 945.0 . . . 940.0 . . . 1006.0 . . . 980.0 . . . 947.0 . . . 964.0 . . . 989.0 . . . 946.0 . . . 979.0 . . . 979.0 . . . 995.0 . . . 937.0 . . . 955.0 . . . 974.0 . . . 1015.0 . . . 981.0 . . . 1072.0 . . . 974.0 . . . 1013.0 . . . 994.0 . . . 924.0 . . . 1010.0 . . . 965.0 . . . 992.0 . . . 1008.0 . . . 1005.0 . . . 959.0 . . . 1009.0 . . . 960.0 . . . 972.0 . . . 937.0 . . . 1008.0 . . . 913.0 . . . 961.0 . . . 981.0 . . . 959.0 . . . 952.0 . . . 949.0 . . . 1014.0 . . . 1050.0 . . . 982.0 . . . 916.0 . . . 1037.0 . . . 919.0 . . . 987.0 . . . 955.0 . . . 945.0 . . . 965.0 . . . 1022.0 . . . 972.0 . . . 945.0 . . . 962.0 . . . 1017.0 . . . 924.0 . . . 944.0 . . . 950.0 . . . 942.0 . . . 955.0 . . . 976.0 . . . 961.0 . . . 1006.0 . . . 989.0 . . . 965.0 . . . 979.0 . . . 961.0 . . . 985.0 . . . 948.0 . . . 968.0 . . . 985.0 . . . 972.0 . . . 905.0 . . . 977.0 . . . 947.0 . . . 955.0 . . . 894.0 . . . 991.0 . . . 1016.0 . . . 1016.0 . . . 977.0 . . . 995.0 . . . 977.0 . . . 957.0 . . . 978.0 . . . 946.0 . . . 969.0 . . . 962.0 . . . 944.0 . . . 988.0 . . . 1010.0 . . . 950.0 . . . 1010.0 . . . 1004.0 . . . 944.0 . . . 995.0 . . . 954.0 . . . 952.0 . . . 1015.0 . . . 986.0 . . . 974.0 . . . 966.0 . . . 910.0 . . . 947.0 . . . 1007.0 . . . 948.0 . . . 970.0 . . . 998.0 . . . 982.0 . . . 970.0 . . . 947.0 . . . 1017.0 . . . 957.0 . . . 1029.0 . . . 938.0 . . . 989.0 . . . 930.0 . . . 936.0 . . . 941.0 . . . 1024.0 . . . 1006.0 . . . 1020.0 . . . 920.0 . . . 977.0 . . . 1012.0 . . . 947.0 . . . 1023.0 . . . 937.0 . . . 980.0 . . . 959.0 . . . 976.0 . . . 974.0 . . . 972.0 . . . 1002.0 . . . 925.0 . . . 973.0 . . . 951.0 . . . 927.0 . . . 956.0 . . . 967.0 . . . 958.0 . . . 990.0 . . . 932.0 . . . 928.0 . . . 964.0 . . . 951.0 . . . 998.0 . . . 952.0 . . . 1008.0 . . . 1071.0 . . . 959.0 . . . 964.0 . . . 964.0 . . . 942.0 . . . 932.0 . . . 926.0 . . . 1007.0 . . . 935.0 . . . 958.0 . . . 1029.0 . . . 1010.0 . . . 986.0 . . . 1004.0 . . . 1004.0 . . . 981.0 . . . 927.0 . . . 986.0 . . . 949.0 . . . _pd_meas_number_of_points 11370 _pd_proc_number_of_points 11370 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 2 2 0 3 o 17958.881 17958.881 0.00 6.23826 28.80 2 2 0 1 o 67193.27 58257.10 0.00 6.35632 100.00 2 2 0 2 o 24103.592 24103.592 0.00 6.30584 38.43 1 1 1 3 o 493.973 493.973 0.00 5.75827 1.35 1 1 1 1 o 18199.480 17986.139 87.92 5.81754 53.09 1 1 1 2 o 15794.610 15794.610 0.00 5.79801 42.59 0 4 0 3 o 18549.977 18549.977 0.00 4.56039 7.96 0 4 0 1 o 32875.738 25217.789 0.00 4.63289 13.01 0 4 0 2 o 18704.207 18704.207 0.00 4.60738 7.97 1 3 1 3 o 2462.781 2462.781 0.00 4.29534 3.75 4 0 0 3 o 21733.848 21733.848 0.00 4.27561 8.20 4 0 0 1 o 25441.939 20562.215 0.00 4.36798 8.95 3 1 1 3 o 8270.193 8270.193 0.00 4.16993 11.87 1 3 1 1 o 14235.413 12093.979 50.74 4.35019 21.65 3 1 1 1 o 26261.969 24963.016 -15.26 4.23509 37.69 1 3 1 2 o 10456.122 10456.122 0.00 4.33145 15.75 4 0 0 2 o 94.694 94.694 0.00 4.32391 0.04 2 4 0 3 o 25094.600 25094.600 0.00 4.02392 16.77 2 4 0 1 o 44136.52 44058.11 0.00 4.09295 27.28 3 1 1 2 o 14655.599 14655.599 0.00 4.20739 20.84 4 2 0 3 o 36456.29 36456.29 0.00 3.87135 22.56 4 2 0 1 o 49812.36 49643.63 -180.00 3.95098 28.69 2 4 0 2 o 21019.666 21019.666 0.00 4.06627 13.96 4 2 0 2 o 21075.098 21075.098 0.00 3.91439 12.97 3 3 1 3 o 1674.710 1674.710 0.00 3.50173 1.70 3 3 1 1 o 5309.381 5617.526 167.49 3.55674 5.25 3 3 1 2 o 1895.925 1895.925 0.00 3.53456 1.90 1 5 1 3 o 23748.072 23748.072 0.00 3.12677 19.20 4 4 0 3 o 125.722 125.722 0.00 3.11913 0.05 4 4 0 1 o 34401.137 37088.35 -180.00 3.17816 12.84 0 2 2 3 o 21674.828 21674.828 0.00 3.05766 8.38 1 5 1 1 o 57671.06 60183.08 -7.08 3.17128 44.85 5 1 1 3 o 23622.293 23622.293 0.00 2.98524 17.42 2 0 2 3 o 7791.940 7791.940 0.00 3.03428 2.97 1 5 1 2 o 11560.632 11560.632 0.00 3.15584 9.27 4 4 0 2 o 49082.57 49082.57 0.00 3.15292 19.63 0 2 2 1 o 93377.42 92650.41 -104.33 3.08479 39.24 5 1 1 1 o 52820.98 55637.91 -119.30 3.04056 37.64 2 0 2 1 o 93675.73 91290.33 4.31 3.06365 38.73 0 2 2 2 o 68664.20 68664.20 0.00 3.07705 26.17 2 2 2 3 o 0.006 0.006 0.00 2.87914 0.00 2 6 0 3 o 198.975 198.975 0.00 2.86459 0.07 2 0 2 2 o 78992.36 78992.36 0.00 3.05408 29.66 5 1 1 2 o 25184.299 25184.299 0.00 3.01543 18.44 2 6 0 1 o 168.660 194.095 0.00 2.91196 0.05 3 5 1 3 o 49236.23 49236.23 0.00 2.77740 31.46 2 2 2 1 o 39546.53 43228.98 -144.29 2.90877 28.96 2 2 2 2 o 0.006 0.006 0.00 2.89900 0.00 6 2 0 3 o 15231.063 15231.063 0.00 2.72064 4.67 2 6 0 2 o 48703.47 48703.47 0.00 2.89443 16.43 5 3 1 3 o 20747.416 20747.416 0.00 2.70910 12.62 3 5 1 1 o 107389.43 111489.63 39.47 2.82122 65.55 6 2 0 1 o 8597.731 8545.526 -180.00 2.77803 2.46 5 3 1 1 o 66954.23 70266.29 -8.01 2.75804 39.01 3 5 1 2 o 46911.22 46911.22 0.00 2.80439 29.73 6 2 0 2 o 2158.572 2158.572 0.00 2.75114 0.66 5 3 1 2 o 30099.078 30099.078 0.00 2.73659 18.17 2 4 2 3 o 4848.103 4848.103 0.00 2.52620 2.57 4 2 2 3 o 8851.865 8851.865 0.00 2.48711 4.54 4 6 0 3 o 0.056 0.056 0.00 2.47772 0.00 2 4 2 1 o 1456.492 1746.542 -107.61 2.55544 0.79 4 6 0 1 o 3555.942 3785.889 -180.00 2.52184 0.84 6 4 0 3 o 0.001 0.001 0.00 2.41710 0.00 1 7 1 3 o 10205.843 10205.843 0.00 2.39450 4.86 4 2 2 1 o 1470.582 1687.901 -20.41 2.51977 0.78 2 4 2 2 o 5136.034 5136.034 0.00 2.54560 2.69 6 4 0 1 o 7169.994 6140.479 0.00 2.46542 1.62 4 2 2 2 o 2950.514 2950.514 0.00 2.50704 1.50 4 6 0 2 o 0.277 0.277 0.00 2.50408 0.00 5 5 1 3 o 2770.250 2770.250 0.00 2.32913 1.25 1 7 1 1 o 26791.023 26194.863 52.65 2.43023 12.05 6 4 0 2 o 6844.660 6844.660 0.00 2.44373 1.65 0 8 0 3 o 224.863 224.863 0.00 2.28019 0.02 7 1 1 3 o 22258.436 22258.436 0.00 2.26883 9.52 1 7 1 2 o 19522.525 19522.525 0.00 2.41776 9.22 5 5 1 1 o 7206.705 7972.105 -71.15 2.36988 3.08 4 4 2 3 o 0.003 0.003 0.00 2.24890 0.00 0 8 0 1 o 52633.01 56450.82 180.00 2.31645 5.24 3 7 1 3 o 8155.233 8155.233 0.00 2.22629 3.36 0 6 2 3 o 3389.876 3389.876 0.00 2.21879 0.69 7 1 1 1 o 7453.027 8006.740 -0.10 2.31381 3.03 5 5 1 2 o 1900.938 1900.938 0.00 2.35285 0.85 2 8 0 3 o 7801.018 7801.018 0.00 2.20321 1.57 3 7 1 1 o 3110.697 2839.163 3.44 2.26151 1.21 4 4 2 1 o 11457.414 11792.979 32.63 2.27955 4.86 0 8 0 2 o 24577.910 24577.910 0.00 2.30369 2.64 2 8 0 1 o 14085.544 13815.563 0.00 2.23907 2.62 7 1 1 2 o 5311.129 5311.129 0.00 2.29291 2.26 2 6 2 3 o 0.006 0.006 0.00 2.14767 0.00 0 6 2 1 o 23416.570 25049.955 47.40 2.24582 4.81 6 0 2 3 o 5174.589 5174.589 0.00 2.14167 0.99 7 3 1 3 o 1580.511 1580.511 0.00 2.14026 0.60 8 0 0 3 o 1171.310 1171.310 0.00 2.13780 0.11 4 4 2 2 o 0.009 0.009 0.00 2.26785 0.00 1 1 3 3 o 12.321 12.321 0.00 2.13183 0.00 3 7 1 2 o 9505.200 9505.200 0.00 2.24839 3.89 0 6 2 2 o 54.467 54.467 0.00 2.23701 0.01 8 0 0 1 o 189.172 195.084 180.00 2.18399 0.02 2 8 0 2 o 0.002 0.002 0.00 2.22606 0.00 7 3 1 1 o 12619.072 13349.164 150.31 2.18176 4.56 6 2 2 3 o 2511.032 2511.032 0.00 2.08496 0.91 8 2 0 3 o 2.004 2.004 0.00 2.08139 0.00 6 0 2 1 o 154.746 150.594 -106.80 2.17510 0.03 2 6 2 1 o 26972.084 26246.094 -176.66 2.17509 10.33 6 6 0 3 o 40376.99 40376.99 0.00 2.07942 7.27 1 1 3 1 o 128.945 120.034 -120.07 2.14954 0.05 2 6 2 2 o 0.025 0.025 0.00 2.16572 0.00 8 2 0 1 o 43772.97 46604.13 -180.00 2.12574 7.35 7 3 1 2 o 14481.509 14481.509 0.00 2.16290 5.48 8 0 0 2 o 10822.553 10822.553 0.00 2.16196 1.02 1 3 3 3 o 321.278 321.278 0.00 2.02411 0.11 6 0 2 2 o 7793.967 7793.967 0.00 2.16076 1.47 6 6 0 1 o 14436.422 15472.063 180.00 2.11877 2.41 4 8 0 3 o 0.284 0.284 0.00 2.01196 0.00 3 1 3 3 o 0.013 0.013 0.00 2.01053 0.00 1 1 3 2 o 8211.739 8211.739 0.00 2.14459 3.06 6 2 2 1 o 31124.939 33761.547 -116.54 2.11754 11.26 5 7 1 3 o 65.568 65.568 0.00 1.97464 0.02 8 2 0 2 o 0.001 0.001 0.00 2.10480 0.00 6 2 2 2 o 0.001 0.001 0.00 2.10370 0.00 6 6 0 2 o 65369.36 65369.36 0.00 2.10195 11.69 4 6 2 3 o 2951.609 2951.609 0.00 1.96940 0.95 4 8 0 1 o 2169.172 2371.038 180.00 2.04648 0.34 6 4 2 3 o 159.626 159.626 0.00 1.93854 0.05 7 5 1 3 o 66.091 66.091 0.00 1.93749 0.02 8 4 0 3 o 125.105 125.105 0.00 1.93567 0.02 1 3 3 1 o 7184.416 7108.264 -40.16 2.04243 2.66 3 1 3 1 o 7168.292 6820.104 83.76 2.03014 2.61 1 9 1 3 o 5868.059 5868.059 0.00 1.92245 1.81 5 7 1 1 o 2199.495 2563.445 -162.07 2.00830 0.67 3 3 3 3 o 2.246 2.246 0.00 1.91942 0.00 1 3 3 2 o 2495.977 2495.977 0.00 2.03709 0.84 4 8 0 2 o 16035.484 16035.484 0.00 2.03314 2.69 4 6 2 1 o 4416.613 5302.665 5.98 1.99728 1.41 3 1 3 2 o 4947.283 4947.283 0.00 2.02374 1.64 8 4 0 1 o 14208.553 14658.228 0.00 1.97549 2.07 7 5 1 1 o 1018.646 1046.910 67.53 1.97384 0.30 6 4 2 1 o 3741.835 3615.139 -52.06 1.96891 1.16 5 7 1 2 o 0.012 0.012 0.00 1.99482 0.00 4 6 2 2 o 4075.546 4075.546 0.00 1.98686 1.30 1 9 1 1 o 423.562 405.452 103.58 1.95180 0.12 1 5 3 3 o 146.271 146.271 0.00 1.85007 0.04 7 5 1 2 o 1719.120 1719.120 0.00 1.95789 0.53 8 4 0 2 o 2877.539 2877.539 0.00 1.95720 0.45 6 4 2 2 o 2767.624 2767.624 0.00 1.95631 0.86 3 3 3 1 o 29076.004 29250.293 -35.24 1.93918 9.53 3 9 1 3 o 2069.654 2069.654 0.00 1.83208 0.58 1 9 1 2 o 1315.333 1315.333 0.00 1.94153 0.40 3 3 3 2 o 16368.447 16368.447 0.00 1.93267 4.96 2 8 2 3 o 11227.207 11227.207 0.00 1.82286 3.12 5 1 3 3 o 2587.150 2587.150 0.00 1.81941 0.72 9 1 1 3 o 147.421 147.421 0.00 1.81468 0.04 1 5 3 1 o 4958.697 4921.669 38.78 1.86888 1.49 3 9 1 1 o 899.078 883.076 -0.38 1.86111 0.24 2 10 0 3 o 19749.361 19749.361 0.00 1.78401 2.63 6 8 0 3 o 0.002 0.002 0.00 1.78057 0.00 9 1 1 1 o 449.664 453.004 -70.01 1.85181 0.12 2 8 2 1 o 4304.535 4219.859 -100.04 1.84773 1.17 3 5 3 3 o 1309.527 1309.527 0.00 1.76911 0.34 5 1 3 1 o 15633.442 16631.666 -73.98 1.84101 4.55 1 5 3 2 o 4507.726 4507.726 0.00 1.86311 1.27 6 8 0 1 o 937.176 985.277 0.00 1.81283 0.11 2 10 0 1 o 68606.46 72119.05 0.00 1.81282 8.42 8 2 2 3 o 13146.403 13146.403 0.00 1.75204 3.37 6 6 2 3 o 0.002 0.002 0.00 1.75087 0.00 5 3 3 3 o 603.632 603.632 0.00 1.75107 0.15 8 6 0 3 o 0.001 0.001 0.00 1.74875 0.00 3 9 1 2 o 4186.487 4186.487 0.00 1.85049 1.16 9 3 1 3 o 13.781 13.781 0.00 1.74684 0.00 2 8 2 2 o 372.971 372.971 0.00 1.83915 0.10 9 1 1 2 o 3749.490 3749.490 0.00 1.83438 1.03 5 1 3 2 o 5373.764 5373.764 0.00 1.83292 1.47 4 8 2 3 o 0.001 0.001 0.00 1.71002 0.00 8 6 0 1 o 17626.584 18375.189 -180.00 1.78322 2.09 7 7 1 3 o 122.243 122.243 0.00 1.71874 0.03 3 5 3 1 o 21912.646 21074.813 3.57 1.78880 5.98 8 2 2 1 o 11695.422 12207.482 -84.85 1.78248 2.94 9 3 1 1 o 201.906 208.576 7.14 1.78200 0.05 6 6 2 1 o 6570.922 6370.287 12.54 1.77837 1.64 2 10 0 2 o 32833.340 32833.340 0.00 1.80248 4.34 5 9 1 3 o 3732.615 3732.615 0.00 1.68399 0.89 5 3 3 1 o 31465.379 32690.402 135.15 1.77237 8.41 6 8 0 2 o 0.821 0.821 0.00 1.79961 0.00 10 2 0 3 o 18314.945 18314.945 0.00 1.68095 2.17 4 10 0 3 o 0.001 0.001 0.00 1.67783 0.00 3 5 3 2 o 13395.140 13395.140 0.00 1.78222 3.46 7 7 1 1 o 19604.313 19578.125 -88.67 1.74993 4.55 8 4 2 3 o 0.001 0.001 0.00 1.66244 0.00 8 2 2 2 o 2845.072 2845.072 0.00 1.76898 0.72 1 7 3 3 o 0.002 0.002 0.00 1.65683 0.00 8 6 0 2 o 0.001 0.001 0.00 1.76794 0.00 6 6 2 2 o 0.001 0.001 0.00 1.76728 0.00 9 3 1 2 o 10787.124 10787.124 0.00 1.76574 2.74 5 3 3 2 o 16253.988 16253.988 0.00 1.76444 4.12 4 8 2 1 o 11277.888 11626.093 91.58 1.73497 2.68 10 2 0 1 o 51465.19 57481.83 0.00 1.71694 5.67 4 10 0 1 o 48207.74 53661.97 0.00 1.70597 5.25 5 5 3 3 o 335.045 335.045 0.00 1.63470 0.08 9 5 1 3 o 3957.525 3957.525 0.00 1.63126 0.88 5 9 1 1 o 2161.508 2214.477 61.48 1.71217 0.48 7 7 1 2 o 5225.943 5225.943 0.00 1.73675 1.28 0 0 4 3 o 312.640 312.640 0.00 1.62273 0.02 4 8 2 2 o 13188.065 13188.065 0.00 1.72579 3.20 7 1 3 3 o 852.771 852.771 0.00 1.61344 0.19 8 4 2 1 o 16104.481 17403.482 6.69 1.69108 3.63 10 4 0 3 o 0.001 0.001 0.00 1.60134 0.00 1 11 1 3 o 8163.943 8163.943 0.00 1.59967 1.75 3 7 3 3 o 11990.091 11990.091 0.00 1.59793 2.57 9 5 1 1 o 5287.393 5155.510 97.73 1.66321 1.11 5 9 1 2 o 1292.043 1292.043 0.00 1.70124 0.30 1 7 3 1 o 22600.047 23371.115 -49.79 1.67554 5.33 10 2 0 2 o 15971.425 15971.425 0.00 1.69988 1.88 4 10 0 2 o 0.002 0.002 0.00 1.69538 0.00 0 10 2 3 o 9214.185 9214.185 0.00 1.59019 0.98 5 5 3 1 o 6113.076 6880.623 30.51 1.65537 1.40 8 4 2 2 o 0.005 0.005 0.00 1.67861 0.00 10 4 0 1 o 7678.378 7637.555 -180.00 1.63480 0.77 2 2 4 3 o 4712.710 4712.710 0.00 1.57047 0.98 1 7 3 2 o 14009.650 14009.650 0.00 1.66957 3.18 7 3 3 3 o 993.528 993.528 0.00 1.56520 0.20 2 10 2 3 o 0.002 0.002 0.00 1.56338 0.00 6 8 2 3 o 3715.843 3715.843 0.00 1.56106 0.76 1 11 1 1 o 4488.516 4524.722 1.76 1.62441 0.90 7 1 3 1 o 3812.019 3764.558 -164.03 1.63591 0.85 0 0 4 1 o 109390.38 107435.55 80.16 1.63571 6.71 8 8 0 3 o 2913.726 2913.726 0.00 1.55956 0.30 9 5 1 2 o 0.001 0.001 0.00 1.64881 0.00 5 5 3 2 o 0.001 0.001 0.00 1.64774 0.00 3 11 1 3 o 4482.057 4482.057 0.00 1.54647 0.90 3 7 3 1 o 20555.059 21184.947 -75.01 1.61711 4.49 8 6 2 3 o 19.406 19.406 0.00 1.53949 0.00 0 10 2 1 o 78814.27 79986.95 28.21 1.61242 8.05 0 0 4 2 o 75037.65 75037.65 0.00 1.63222 4.08 6 10 0 3 o 425.222 425.222 0.00 1.53646 0.04 10 4 0 2 o 0.001 0.001 0.00 1.61924 0.00 7 1 3 2 o 11346.235 11346.235 0.00 1.62675 2.45 1 11 1 2 o 648.291 648.291 0.00 1.61573 0.14 8 8 0 1 o 3939.885 3879.284 0.00 1.58908 0.37 0 4 4 3 o 6887.009 6887.009 0.00 1.52883 0.68 3 7 3 2 o 3843.580 3843.580 0.00 1.61062 0.81 6 8 2 1 o 9341.522 10120.570 -35.95 1.58565 1.84 2 10 2 1 o 2770.302 3001.488 114.83 1.58564 0.55 0 10 2 2 o 35778.91 35778.91 0.00 1.60486 3.76 0 12 0 3 o 178.431 178.431 0.00 1.52013 0.01 7 9 1 3 o 255.449 255.449 0.00 1.51675 0.05 4 0 4 3 o 539.915 539.915 0.00 1.51714 0.05 7 3 3 1 o 26347.168 27781.980 -4.01 1.58718 5.52 10 0 2 3 o 1326.991 1326.991 0.00 1.51302 0.13 2 2 4 1 o 1019.588 1119.430 -97.24 1.58410 0.23 3 11 1 1 o 8941.115 8400.462 107.45 1.57100 1.67 11 1 1 3 o 11658.291 11658.291 0.00 1.50683 2.23 8 6 2 1 o 13312.752 12938.365 -93.23 1.56572 2.56 6 10 0 1 o 10350.685 9946.279 0.00 1.56342 0.95 2 4 4 3 o 0.002 0.002 0.00 1.50497 0.00 2 2 4 2 o 120.540 120.540 0.00 1.58014 0.02 7 3 3 2 o 698.224 698.224 0.00 1.57830 0.14 2 10 2 2 o 0.001 0.001 0.00 1.57792 0.00 5 7 3 3 o 2753.050 2753.050 0.00 1.49681 0.52 2 12 0 3 o 0.001 0.001 0.00 1.49666 0.00 4 2 4 3 o 0.001 0.001 0.00 1.49658 0.00 8 8 0 2 o 11692.224 11692.224 0.00 1.57646 1.19 6 8 2 2 o 13211.766 13211.766 0.00 1.57600 2.68 9 7 1 3 o 5288.743 5288.743 0.00 1.49417 0.99 10 2 2 3 o 0.002 0.002 0.00 1.49262 0.00 10 6 0 3 o 7613.472 7613.472 0.00 1.49058 0.71 4 10 2 3 o 7030.819 7030.819 0.00 1.49044 1.31 1 9 3 3 o 1053.980 1053.980 0.00 1.47369 0.19 0 12 0 1 o 11198.602 11043.914 0.00 1.54430 0.50 7 9 1 1 o 13020.183 13206.971 -125.62 1.54352 2.35 10 0 2 1 o 44645.94 48770.97 -130.88 1.54116 4.16 11 3 1 3 o 0.013 0.013 0.00 1.46731 0.00 3 11 1 2 o 1138.378 1138.378 0.00 1.56212 0.23 11 1 1 1 o 13004.250 13977.645 89.58 1.53820 2.34 7 5 3 3 o 3102.772 3102.772 0.00 1.48044 0.57 8 6 2 2 o 4453.827 4453.827 0.00 1.55459 0.88 0 4 4 1 o 544.395 580.178 -69.84 1.54240 0.06 6 10 0 2 o 17230.357 17230.357 0.00 1.55273 1.70 5 11 1 3 o 118.509 118.509 0.00 1.45426 0.02 9 7 1 1 o 23601.316 25475.402 164.79 1.52254 4.15 10 6 0 1 o 17393.148 18625.678 0.00 1.52073 1.51 4 0 4 1 o 979.600 946.383 77.86 1.53182 0.10 10 2 2 1 o 8494.008 9088.020 -131.35 1.52028 1.54 2 12 0 1 o 878.870 941.032 0.00 1.52072 0.08 0 4 4 2 o 16.578 16.578 0.00 1.53853 0.00 0 12 0 2 o 1247.841 1247.841 0.00 1.53579 0.06 4 10 2 1 o 18485.637 18509.887 -15.61 1.51265 3.31 7 9 1 2 o 10194.037 10194.037 0.00 1.53259 1.96 4 4 4 3 o 1990.839 1990.839 0.00 1.43957 0.35 2 4 4 1 o 20833.512 21934.697 89.66 1.51890 4.29 10 4 2 3 o 4303.128 4303.128 0.00 1.43605 0.75 10 0 2 2 o 9116.612 9116.612 0.00 1.52831 0.87 4 0 4 2 o 6263.609 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