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#\#CIF_1.1 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global #======================================================================= _audit_creation_method 'Jana2020 2.1' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2026-03-16 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted 2026-08-07 _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code DK5150SUP1 _journal_coeditor_notes ; ? ; _journal_techeditor_code B260819 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section B' _journal_year 2026 _journal_volume 82 _journal_issue 5 _journal_page_first 471 _journal_page_last 480 _journal_paper_doi https://doi.org/10.1107/S205252062600819X _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Hejny, Clivia' _publ_contact_author_address ; Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck, 6020, Austria ; _publ_contact_author_email clivia.hejny@uibk.ac.a _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section B' _publ_requested_category ? #======================================================================= loop_ _publ_author_name _publ_author_address 'Hejny, Clivia' ; Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck, 6020, Austria ; 'Kahlenberg, Volker' ; Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck, 6020, Austria ; 'Kruger, Hannes' ; Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck, 6020, Austria ; _publ_section_title ;From mystery to modulation: the structural story of Rb~2~[Si~2~O~5~] ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'O5 Rb2 Si2' _chemical_formula_weight 307.1 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/c(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 9.8662(6) _cell_length_b 8.3986(5) _cell_length_c 14.7641(9) _cell_angle_alpha 90 _cell_angle_beta 90.114(5) _cell_angle_gamma 90 _cell_volume 1223.38(13) _cell_formula_units_Z 8 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.377000 0.000000 _cell_measurement_reflns_used 2736 _cell_measurement_theta_min 4.16 _cell_measurement_theta_max 29.4 _cell_measurement_temperature 193 #293 _cell_special_details ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.3347 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 16.335 _exptl_crystal_description ? _exptl_crystal_size_max 0.141 _exptl_crystal_size_mid 0.119 _exptl_crystal_size_min 0.054 _exptl_crystal_size_rad ? _exptl_crystal_colour ? #_exptl_crystal_mosaicity ? #_exptl_crystal_mosaic_method ? _exptl_absorpt_correction_type 'analytical' _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.228 _exptl_absorpt_correction_T_max 0.481 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? _exptl_special_details ? #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' #_diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_details ? _diffrn_measurement_device ? _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3575 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 29361 _diffrn_reflns_theta_min 3.47 _diffrn_reflns_theta_max 30.09 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_max 0.89 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0824 _diffrn_reflns_av_unetI/netI 0.074 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 4780 _reflns_number_gt 2603 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_gt 0.0765 _refine_ls_R_factor_all 0.1061 _refine_ls_wR_factor_ref 0.0984 _refine_ls_goodness_of_fit_ref 1.1627 _refine_ls_goodness_of_fit_gt 1.2475 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4780 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_number_constraints 7 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0022 _refine_diff_density_max 1.22 _refine_diff_density_min -1.18 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Rb -0.9393 2.9676 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Rb1 Rb 0.33991(4) 0.11142(4) 0.08174(3) Uani 0.01599(13) 8 1 d . . . Rb2 Rb 0.08717(4) 0.12676(5) 0.40881(3) Uani 0.01362(13) 8 1 d . . . Si1a Si 0.3864(3) 0.3181(5) 0.3043(3) Uani 0.0067(8) 8 0.5 d . . . Si1b Si 0.3602(3) 0.3031(4) 0.3147(3) Uani 0.0053(7) 8 0.5 d . . . Si2a Si 0.1197(4) 0.4265(6) 0.2001(3) Uani 0.0066(8) 8 0.5 d . . . Si2b Si 0.1439(4) 0.4389(5) 0.1891(3) Uani 0.0062(7) 8 0.5 d . . . O1 O 0.3807(3) 0.3812(3) 0.4040(2) Uani 0.0224(11) 8 1 d . . . O2 O 0.1345(3) 0.3545(3) 0.1019(2) Uani 0.0207(10) 8 1 d . . . O3 O 0.3593(3) 0.1213(3) 0.3070(3) Uani 0.0084(10) 8 1 d . . . O4a O 0.5428(4) 0.3454(5) 0.2716(3) Uani 0.0072(14) 8 0.5 d . . . O4b O -0.0393(4) 0.3966(5) 0.2283(3) Uani 0.0077(14) 8 0.5 d . . . O5a O 0.2939(5) 0.4151(6) 0.2305(4) Uani 0.0136(16) 8 0.5 d . . . O5b O 0.2057(5) 0.3394(6) 0.2809(4) Uani 0.0110(15) 8 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb1 Rb 0.0152(2) 0.0204(2) 0.0124(2) 0.00013(16) -0.00062(16) 0.00270(18) Rb2 Rb 0.0123(2) 0.0156(2) 0.0130(2) 0.00048(17) 0.00294(15) 0.00099(18) Si1a Si 0.0048(13) 0.0057(13) 0.0097(12) 0.0018(9) 0.0019(9) -0.0007(8) Si1b Si 0.0032(13) 0.0048(11) 0.0079(14) -0.0009(8) -0.0014(9) 0.0003(8) Si2a Si 0.0033(13) 0.0081(13) 0.0085(14) 0.0010(9) 0.0010(8) -0.0013(9) Si2b Si 0.0048(13) 0.0054(9) 0.0083(13) -0.0001(7) -0.0001(9) 0.0009(7) O1 O 0.0395(19) 0.0148(17) 0.0128(18) -0.0025(15) 0.0021(15) -0.0017(15) O2 O 0.0331(19) 0.0162(17) 0.0127(18) -0.0099(14) 0.0050(14) -0.0064(14) O3 O 0.0096(14) 0.0048(14) 0.011(2) -0.0020(11) -0.0003(14) -0.0015(16) O4a O 0.003(2) 0.009(2) 0.010(3) 0.0004(16) 0.0029(17) -0.0012(18) O4b O 0.000(2) 0.013(2) 0.010(3) 0.0002(17) -0.0013(17) -0.0011(18) O5a O 0.002(2) 0.017(3) 0.022(3) 0.0003(19) 0.0004(19) 0.012(2) O5b O 0.002(2) 0.014(3) 0.017(3) 0.0032(18) -0.0004(18) 0.003(2) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w # _atom_site_occ_special_func_crenel_eps Si1a 0.4969 0.5 #0 Si1b 0.9913(2) 0.5 #0 Si2a 1.0378(4) 0.5 #0 Si2b 0.5425(3) 0.5 #0 O4a 0.5072(3) 0.5 #0 O4b 1.0265(4) 0.5 #0 O5a 1.5335(5) 0.5 #0 O5b 1.0050(4) 0.5 #0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Rb1x1 Rb1 x 1 Rb1y1 Rb1 y 1 Rb1z1 Rb1 z 1 Rb2x1 Rb2 x 1 Rb2y1 Rb2 y 1 Rb2z1 Rb2 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Rb1x1 -0.00111(6) -0.00115(7) Rb1y1 0.00253(8) -0.01514(7) Rb1z1 0.00295(4) 0.00053(6) Rb2x1 -0.01729(6) -0.00074(8) Rb2y1 -0.00353(8) 0.02797(7) Rb2z1 -0.00042(5) -0.00107(6) O1x1 0.0132(4) 0.0013(6) O1y1 0.0140(7) 0.0381(5) O1z1 0.0003(3) -0.0028(4) O2x1 0.0129(4) -0.0046(6) O2y1 0.0226(6) -0.0325(5) O2z1 -0.0005(3) 0.0002(4) O3x1 0.0145(4) 0.0035(5) O3y1 -0.0029(5) 0.0176(5) O3z1 0.0384(4) 0.0043(5) O3x2 0.0010(7) 0.0003(9) O3y2 0.0007(9) -0.0063(8) O3z2 0.0119(5) 0.0028(6) loop_ _jana_atom_site_displace_XHarm_site_label _jana_atom_site_displace_XHarm_axis _jana_atom_site_displace_XHarm_param_order _jana_atom_site_displace_XHarm_param_coeff Si1a x 1 -0.0022(5) Si1a y 1 -0.0187(8) Si1a z 1 -0.0018(5) Si1a x 2 0.0041(14) Si1a y 2 0.0004(13) Si1a z 2 -0.0024(11) Si1b x 1 0.0037(5) Si1b y 1 0.0096(9) Si1b z 1 0.0050(5) Si1b x 2 -0.0048(17) Si1b y 2 0.003(2) Si1b z 2 0.0040(11) Si2a x 1 -0.0019(5) Si2a y 1 -0.0175(9) Si2a z 1 -0.0026(5) Si2a x 2 -0.0037(16) Si2a y 2 -0.0041(15) Si2a z 2 -0.0006(12) Si2b x 1 0.0016(5) Si2b y 1 0.0108(10) Si2b z 1 0.0049(5) Si2b x 2 0.0048(19) Si2b y 2 0.002(2) Si2b z 2 -0.0017(14) O4a x 1 -0.0024(10) O4a y 1 -0.0200(10) O4a z 1 0.0020(7) O4a x 2 0.0080(19) O4a y 2 -0.0005(16) O4a z 2 -0.0026(14) O4b x 1 -0.0003(10) O4b y 1 -0.0189(9) O4b z 1 0.0015(8) O4b x 2 -0.0081(18) O4b y 2 0.0010(19) O4b z 2 0.0020(14) O5a x 1 0.0010(9) O5a y 1 -0.0099(9) O5a z 1 0.0007(8) O5a x 2 0.006(2) O5a y 2 0.014(2) O5a z 2 0.0014(17) O5b x 1 0.0032(9) O5b y 1 -0.0085(9) O5b z 1 -0.0026(7) O5b x 2 -0.006(2) O5b y 2 -0.010(2) O5b z 2 -0.0022(17) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Rb1U111 Rb1 U11 1 Rb1U221 Rb1 U22 1 Rb1U331 Rb1 U33 1 Rb1U121 Rb1 U12 1 Rb1U131 Rb1 U13 1 Rb1U231 Rb1 U23 1 Rb2U111 Rb2 U11 1 Rb2U221 Rb2 U22 1 Rb2U331 Rb2 U33 1 Rb2U121 Rb2 U12 1 Rb2U131 Rb2 U13 1 Rb2U231 Rb2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Rb1U111 -0.0015(3) 0.0004(4) Rb1U221 -0.0092(3) -0.0010(3) Rb1U331 -0.0027(4) 0.0004(5) Rb1U121 0.0025(3) 0.0012(2) Rb1U131 -0.0006(2) 0.0006(3) Rb1U231 -0.0028(3) 0.0006(3) Rb2U111 0.0039(3) 0.0015(4) Rb2U221 0.0090(3) 0.0013(3) Rb2U331 0.0018(4) 0.0004(5) Rb2U121 0.0002(3) 0.0018(2) Rb2U131 0.0012(3) 0.0012(3) Rb2U231 -0.0019(3) 0.0009(3) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Rb1 O1 . 6_5455 2.923(6) 2.785(6) 3.055(6) ? Rb1 O2 . . 2.895(6) 2.784(6) 3.004(6) ? Rb1 O2 . 7_5555 2.747(6) 2.729(7) 2.760(7) ? Rb1 O3 . . 3.347(16) 2.961(17) 4.049(17) ? Rb1 O3 . 2_6555 3.407(14) 2.951(15) 3.700(15) ? Rb1 O4a . 2_6555 3.099(15) 3.055(19) 3.241(19) ? Rb1 O4b . 5_5455 3.020(15) 2.979(19) 3.151(19) ? Rb1 O5a . . 3.454(16) 3.19(2) 3.59(2) ? Rb1 O5b . 6_5455 3.137(16) 2.85(2) 3.26(2) ? Rb2 O1 . . 3.604(6) 3.183(6) 4.018(6) ? Rb2 O1 . 5_4455 2.902(6) 2.699(6) 3.111(6) ? Rb2 O1 . 7_5565 2.783(6) 2.756(7) 2.812(7) ? Rb2 O2 . 2_5555 2.911(6) 2.681(6) 3.145(6) ? Rb2 O2 . 6_5455 3.582(6) 3.147(6) 4.008(6) ? Rb2 O3 . . 3.118(14) 3.048(15) 3.171(15) ? Rb2 O4a . 5_4455 3.101(14) 3.050(18) 3.155(18) ? Rb2 O4b . 2_5555 3.029(15) 2.966(19) 3.108(19) ? Rb2 O5a . 6_5455 3.046(17) 2.92(2) 3.21(2) ? Rb2 O5b . . 2.952(16) 2.82(2) 3.06(2) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 2 0 0 0 260.81 596.05 59.58 o 2 0 0 1 0.04 12.30 16.41 < 4 0 0 0 225370.00 234980.00 1934.56 o 4 0 0 1 1.45 29.39 31.11 < 6 0 0 0 2671.26 2900.04 210.73 o 6 0 0 1 3.79 -45.76 51.24 < 8 0 0 0 1353.80 1490.57 182.02 o 8 0 0 1 7.36 -26.76 60.98 < 10 0 0 0 2785.62 3517.46 457.68 o 10 0 0 1 16.98 93.17 109.30 < 12 0 0 0 2803.36 3321.50 504.52 o 12 0 0 1 16.03 27.04 123.36 < 1 1 0 1 1.82 -4.75 15.02 < 3 1 0 -1 136.50 164.17 28.51 o 3 1 0 0 50944.20 51224.70 413.68 o 3 1 0 1 1228.47 1216.27 54.71 o 5 1 0 -1 1366.45 1308.52 95.28 o 5 1 0 0 21153.80 21647.70 365.64 o 5 1 0 1 244.62 224.07 51.43 o 7 1 0 -1 533.68 562.79 87.14 o 7 1 0 0 43659.70 44190.10 622.05 o 7 1 0 1 5120.00 5150.04 200.47 o 9 1 0 -1 32.86 -196.95 96.76 < 9 1 0 0 11626.30 11991.90 416.15 o 9 1 0 1 134.02 228.14 94.68 < 11 1 0 -1 1042.26 1374.25 209.65 o 11 1 0 0 4804.12 4265.34 382.45 o 11 1 0 1 2576.58 2673.50 298.35 o 13 1 0 0 1105.78 462.20 361.36 < 13 1 0 1 1346.44 1635.41 506.16 o 0 2 0 0 557.30 874.71 66.21 o 2 2 0 -1 2286.75 2289.97 63.93 o 2 2 0 0 562.29 907.38 46.76 o 2 2 0 1 13032.50 14130.70 168.08 o 4 2 0 -1 3041.42 3505.88 107.46 o 4 2 0 0 73.86 111.93 29.87 o 4 2 0 1 1615.29 1585.30 70.52 o 6 2 0 -1 1881.87 2043.82 124.75 o 6 2 0 0 1192.18 1170.38 91.65 o 6 2 0 1 7617.22 7634.45 188.69 o 8 2 0 -1 3723.58 3408.52 180.34 o 8 2 0 0 118.17 242.96 65.97 o 8 2 0 1 4957.59 5100.36 209.81 o 10 2 0 -1 2973.87 3220.67 216.80 o 10 2 0 0 380.08 566.54 116.21 o 10 2 0 1 609.93 506.48 103.51 o 12 2 0 -1 6344.17 6229.29 487.31 o 12 2 0 0 207.76 332.01 167.00 < 12 2 0 1 4652.40 4712.68 430.41 o 1 3 0 -1 561.28 705.07 41.81 o 1 3 0 0 13442.30 13445.20 174.03 o 1 3 0 1 196.44 235.65 30.79 o 3 3 0 -1 2455.43 2307.14 82.62 o 3 3 0 0 6259.40 6713.41 138.97 o 3 3 0 1 110.39 84.34 31.15 < 5 3 0 -1 4623.40 4556.34 129.87 o 5 3 0 0 30914.90 31698.00 358.97 o 5 3 0 1 37.47 95.00 39.73 < 7 3 0 -1 471.16 469.46 66.25 o 7 3 0 0 6649.50 6773.35 212.25 o 7 3 0 1 262.55 315.88 59.82 o 9 3 0 -1 2012.95 2025.81 141.21 o 9 3 0 0 6999.54 7036.40 282.61 o 9 3 0 1 58.87 198.43 80.47 < 11 3 0 -1 55.05 -100.91 149.67 < 11 3 0 0 486.69 487.19 172.27 < 11 3 0 1 236.37 323.35 156.38 < 13 3 0 -1 8.46 406.53 335.13 < 13 3 0 0 592.07 299.46 232.98 < 13 3 0 1 105.47 -522.26 371.90 < 0 4 0 0 247292.00 261769.00 2003.25 o 2 4 0 -1 116.18 181.50 31.91 o 2 4 0 0 30.62 31.99 30.47 < 2 4 0 1 12.47 81.47 33.74 < 4 4 0 -1 16.26 102.03 32.71 o 4 4 0 0 50716.00 51567.20 477.05 o 4 4 0 1 222.15 247.47 35.14 o 6 4 0 -1 3.38 8.27 42.21 < 6 4 0 0 225.36 255.14 47.28 o 6 4 0 1 5.15 -3.67 49.52 < 8 4 0 -1 22.76 33.86 63.69 < 8 4 0 0 963.11 1025.58 94.24 o 8 4 0 1 237.37 367.27 67.89 o 10 4 0 -1 57.04 -92.77 131.70 < 10 4 0 0 540.23 633.87 136.45 o 10 4 0 1 17.48 182.02 136.93 < 12 4 0 -1 17.21 476.25 245.67 < 12 4 0 0 5203.75 5672.65 650.44 o 12 4 0 1 152.02 -167.92 477.89 < 1 5 0 -1 951.54 1175.14 73.24 o 1 5 0 0 5294.08 5550.42 150.59 o 1 5 0 1 311.73 305.69 41.81 o 3 5 0 -1 1261.43 1369.97 81.66 o 3 5 0 0 33014.40 33387.20 415.11 o 3 5 0 1 6617.26 6687.50 173.95 o 5 5 0 -1 765.63 732.99 66.69 o 5 5 0 0 3232.93 3324.18 127.83 o 5 5 0 1 42.21 79.39 41.77 < 7 5 0 -1 233.03 270.47 59.98 o 7 5 0 0 32928.40 32617.30 507.04 o 7 5 0 1 10419.50 10714.80 322.95 o 9 5 0 -1 213.28 175.95 91.61 < 9 5 0 0 6018.35 5554.93 311.76 o 9 5 0 1 729.74 818.45 135.77 o 11 5 0 -1 1543.79 1944.22 287.01 o 11 5 0 0 3683.45 3652.44 551.33 o 11 5 0 1 2173.42 2340.85 558.04 o 0 6 0 0 3849.49 4132.32 192.08 o 2 6 0 -1 2572.57 2505.02 114.49 o 2 6 0 0 1125.49 1170.42 87.65 o 2 6 0 1 12709.20 14702.10 324.22 o 4 6 0 -1 3924.20 4287.99 153.07 o 4 6 0 0 1337.43 1420.77 102.47 o 4 6 0 1 177.53 186.93 58.14 o 6 6 0 -1 1905.32 2287.30 130.94 o 6 6 0 0 3795.31 3535.55 177.35 o 6 6 0 1 3124.08 3601.52 240.20 o 8 6 0 -1 930.89 851.83 115.37 o 8 6 0 0 39.15 -35.62 96.28 < 8 6 0 1 234.78 169.00 94.36 < 10 6 0 -1 3994.47 4797.50 486.71 o 10 6 0 0 1448.17 1025.66 267.72 o 10 6 0 1 649.09 957.66 241.44 o 1 7 0 -1 3.32 78.59 42.85 < 1 7 0 0 3108.92 3174.19 167.40 o 1 7 0 1 148.49 331.89 73.76 o 3 7 0 -1 3624.80 3103.71 162.61 o 3 7 0 0 536.47 542.78 82.46 o 3 7 0 1 581.21 712.82 117.45 o 5 7 0 -1 2536.28 2854.32 207.58 o 5 7 0 0 5130.84 5026.12 273.99 o 5 7 0 1 2255.10 2323.56 231.34 o 7 7 0 -1 1716.77 1440.18 184.49 o 7 7 0 0 1084.38 1094.67 201.43 o 7 7 0 1 1027.13 1115.83 204.86 o 9 7 0 -1 1396.05 1905.61 258.85 o 9 7 0 0 524.33 471.30 160.53 < 9 7 0 1 468.58 566.14 209.97 < 11 7 0 -1 23.00 722.88 362.76 < 0 8 0 0 6445.72 6236.28 296.43 o 2 8 0 -1 656.86 1001.02 102.71 o 2 8 0 0 48.60 122.40 58.50 < 2 8 0 1 15.15 113.53 90.37 < 4 8 0 -1 263.60 183.94 101.83 < 4 8 0 0 683.40 512.79 126.71 o 4 8 0 1 520.27 626.96 202.30 o 6 8 0 -1 58.37 346.31 160.26 < 6 8 0 0 13.05 -71.40 138.81 < 6 8 0 1 16.49 20.77 152.27 < 8 8 0 -1 418.12 470.46 167.40 < 8 8 0 0 2584.78 2369.60 398.86 o 8 8 0 1 641.88 1086.32 345.07 o 1 9 0 -1 224.78 327.70 123.88 < 1 9 0 0 247.81 258.69 122.72 < 1 9 0 1 535.60 687.90 189.93 o 3 9 0 -1 918.15 1314.51 230.66 o 3 9 0 0 2455.60 2344.48 285.61 o 3 9 0 1 2157.22 2197.44 281.61 o 5 9 0 -1 619.55 593.06 202.18 < 5 9 0 0 1386.12 1765.36 318.43 o 5 9 0 1 50.67 -386.40 211.45 < 7 9 0 -1 2.81 -284.53 218.60 < 7 9 0 0 2128.21 2012.79 467.03 o 7 9 0 1 1857.74 1929.41 545.50 o 0 10 0 0 2572.89 2029.36 443.31 o 2 10 0 -1 898.07 720.53 199.99 o 2 10 0 0 308.67 234.65 191.68 < 2 10 0 1 2475.84 3492.14 461.28 o 4 10 0 -1 1545.46 1591.29 262.21 o 4 10 0 0 1088.18 1446.81 374.14 o 4 10 0 1 154.72 -773.56 591.78 < 6 10 0 -1 669.29 1241.47 400.22 o 1 11 0 -1 828.71 48.16 273.31 < 1 11 0 0 13.09 -318.83 314.72 < 3 11 0 -1 2025.41 2252.99 675.44 o 3 11 0 0 153.93 472.66 440.91 < -12 0 1 1 31.85 58.74 116.13 < -10 0 1 1 1177.59 1109.56 110.10 o -8 0 1 1 47.76 78.19 61.62 < -6 0 1 1 417.00 319.51 56.47 o -4 0 1 1 2660.22 3190.40 119.48 o -2 0 1 1 229.21 228.06 27.99 o 2 0 1 1 72.93 89.05 25.84 o 4 0 1 1 145.59 96.76 26.48 o 6 0 1 1 509.28 501.33 69.53 o 8 0 1 1 6101.74 6007.10 260.17 o 10 0 1 1 2624.25 2729.68 280.74 o 12 0 1 1 182.01 329.77 165.96 < -13 1 1 1 767.88 1658.14 588.39 < -11 1 1 -1 233.45 84.42 133.46 < -11 1 1 0 7930.59 8209.18 524.09 o -11 1 1 1 364.05 870.52 217.44 o -9 1 1 -1 725.75 846.80 108.62 o -9 1 1 0 1680.83 1632.46 132.86 o -9 1 1 1 1415.24 1406.51 132.54 o -7 1 1 -1 2296.00 2338.13 169.32 o -7 1 1 0 50508.40 51327.90 653.32 o -7 1 1 1 2647.99 2617.51 127.67 o -5 1 1 -1 119.25 37.78 35.74 < -5 1 1 0 7230.35 7271.61 187.81 o -5 1 1 1 176.90 218.08 41.57 o -3 1 1 -1 676.85 610.83 54.47 o -3 1 1 0 58210.00 59494.40 429.61 o -3 1 1 1 1113.71 1066.56 48.28 o -1 1 1 0 1422.43 1434.51 54.15 o -1 1 1 1 27.01 30.51 15.25 < 1 1 1 0 71.38 84.38 29.19 < 1 1 1 1 2.83 25.32 18.33 < 3 1 1 -1 1551.63 1594.12 68.53 o 3 1 1 0 1059.59 1112.60 67.25 o 3 1 1 1 0.48 61.22 39.02 < 5 1 1 -1 1591.17 1654.22 85.30 o 5 1 1 0 32198.40 32673.60 425.14 o 5 1 1 1 1051.09 938.25 78.79 o 7 1 1 -1 325.43 336.80 78.19 o 7 1 1 0 453.85 468.27 65.09 o 7 1 1 1 736.10 750.20 84.30 o 9 1 1 -1 1780.57 1900.26 189.25 o 9 1 1 0 12980.70 11939.80 523.41 o 9 1 1 1 880.29 928.30 138.09 o 11 1 1 -1 291.72 301.30 155.86 < 11 1 1 0 214.14 271.19 143.56 < 11 1 1 1 1478.63 1452.72 228.94 o 13 1 1 -1 69.98 -496.34 295.67 < 13 1 1 0 67.42 24.80 219.80 < 13 1 1 1 2.49 143.24 309.65 < -12 2 1 -1 77.22 473.90 188.13 < -12 2 1 0 8676.99 8014.70 565.62 o -12 2 1 1 24.25 404.33 180.42 < -10 2 1 -1 31.22 -104.55 141.05 < -10 2 1 0 8262.90 8415.28 462.64 o -10 2 1 1 3.14 92.81 126.39 < -8 2 1 -1 70.19 119.52 54.63 < -8 2 1 0 1707.42 1641.80 119.80 o -8 2 1 1 10.74 109.38 50.16 < -6 2 1 -1 0.70 39.37 31.31 < -6 2 1 0 12200.70 12530.30 257.14 o -6 2 1 1 1.07 23.88 33.70 < -4 2 1 -1 21.84 89.85 26.56 o -4 2 1 0 4275.94 4775.50 122.48 o -4 2 1 1 1.43 -26.28 30.11 < -2 2 1 -1 11.14 -9.70 16.61 < -2 2 1 0 193518.00 195320.00 746.21 o -2 2 1 1 26.93 24.04 24.72 < 0 2 1 -1 44.73 95.16 24.44 o 0 2 1 0 1077.02 1010.57 45.44 o 0 2 1 1 23.68 66.45 22.80 < 2 2 1 -1 142.14 169.40 30.55 o 2 2 1 0 191137.00 200073.00 945.32 o 2 2 1 1 43.06 94.68 27.51 o 4 2 1 -1 25.78 19.41 45.17 < 4 2 1 0 3021.40 3064.21 115.65 o 4 2 1 1 10.88 55.47 34.54 < 6 2 1 -1 17.91 18.37 46.48 < 6 2 1 0 11921.90 12275.10 263.44 o 6 2 1 1 93.24 148.15 42.53 o 8 2 1 -1 161.41 145.24 64.57 < 8 2 1 0 8461.50 8829.27 305.93 o 8 2 1 1 73.21 83.10 65.69 < 10 2 1 -1 0.92 182.94 118.04 < 10 2 1 0 4508.70 4733.85 321.99 o 10 2 1 1 175.58 107.34 87.77 < 12 2 1 -1 82.56 77.99 159.78 < 12 2 1 0 16479.70 16701.20 793.33 o 12 2 1 1 24.00 -44.93 224.39 < -13 3 1 -1 585.06 240.68 278.70 < -13 3 1 0 494.90 531.28 399.38 < -13 3 1 1 800.85 800.56 377.18 < -11 3 1 -1 13.07 151.63 153.51 < -11 3 1 0 2171.93 2216.73 301.30 o -11 3 1 1 837.86 921.16 194.52 o -9 3 1 -1 66.15 170.00 79.47 < -9 3 1 0 885.59 905.62 117.64 o -9 3 1 1 4104.36 4112.52 223.19 o -7 3 1 -1 287.02 318.87 52.19 o -7 3 1 0 19168.10 19959.60 377.82 o -7 3 1 1 770.32 677.32 65.09 o -5 3 1 -1 1444.11 1512.90 75.00 o -5 3 1 0 3512.61 3358.92 115.85 o -5 3 1 1 3629.55 3797.64 138.73 o -3 3 1 -1 0.82 -4.15 25.80 < -3 3 1 0 20433.50 21514.60 247.27 o -3 3 1 1 14.75 10.54 27.08 < -1 3 1 -1 1141.70 1194.82 49.52 o -1 3 1 0 498.08 506.40 39.26 o -1 3 1 1 36.37 23.80 24.80 < 1 3 1 -1 5.72 48.76 28.91 < 1 3 1 0 23511.30 23688.40 258.45 o 1 3 1 1 4127.11 4476.67 109.54 o 3 3 1 -1 2758.10 2566.91 97.80 o 3 3 1 0 886.20 773.56 51.08 o 3 3 1 1 40.21 28.91 30.19 < 5 3 1 -1 499.18 476.37 56.75 o 5 3 1 0 77785.70 75449.70 638.98 o 5 3 1 1 4291.57 3891.12 146.48 o 7 3 1 -1 1657.20 1521.68 100.19 o 7 3 1 0 6931.48 6536.75 235.17 o 7 3 1 1 43.31 51.83 55.91 < 9 3 1 -1 2270.47 2487.52 191.28 o 9 3 1 0 22056.60 22141.80 567.10 o 9 3 1 1 3666.25 3664.06 230.74 o 11 3 1 -1 73.86 -22.44 150.43 < 11 3 1 0 4612.62 4512.37 399.02 o 11 3 1 1 392.32 427.45 178.74 < 13 3 1 -1 975.28 847.24 453.69 < 13 3 1 0 619.32 357.85 329.26 < 13 3 1 1 773.98 839.25 430.53 < -12 4 1 -1 1410.89 1696.47 347.98 o -12 4 1 0 18.96 -167.64 222.71 < -12 4 1 1 74.27 328.58 243.76 < -10 4 1 -1 100.93 180.46 122.44 < -10 4 1 0 765.22 656.03 145.60 o -10 4 1 1 944.49 1042.32 193.16 o -8 4 1 -1 824.51 1182.12 120.04 o -8 4 1 0 1127.66 1078.78 93.49 o -8 4 1 1 1706.59 1830.25 127.75 o -6 4 1 -1 2046.18 2218.61 100.95 o -6 4 1 0 329.27 470.58 55.47 o -6 4 1 1 7.58 41.81 47.16 < -4 4 1 -1 1151.62 949.27 63.77 o -4 4 1 0 3504.49 3534.15 119.04 o -4 4 1 1 16394.90 17474.80 286.25 o -2 4 1 -1 20.86 30.35 25.44 < -2 4 1 0 575.38 539.87 47.68 o -2 4 1 1 872.59 664.18 51.55 o 0 4 1 -1 9236.44 9077.98 171.28 o 0 4 1 0 1354.33 1601.39 80.87 o 0 4 1 1 15568.80 17675.80 264.20 o 2 4 1 -1 2515.68 3004.11 102.91 o 2 4 1 0 1657.87 1780.77 87.93 o 2 4 1 1 414.23 314.36 48.84 o 4 4 1 -1 404.85 286.05 50.28 o 4 4 1 0 438.55 416.79 50.28 o 4 4 1 1 2451.43 2897.61 113.21 o 6 4 1 -1 19.09 56.07 45.40 < 6 4 1 0 235.26 223.59 45.01 o 6 4 1 1 68.99 84.10 57.35 < 8 4 1 -1 3005.15 3313.04 158.06 o 8 4 1 0 1538.43 1442.49 109.74 o 8 4 1 1 18.90 47.44 57.50 < 10 4 1 -1 2338.03 2396.91 282.01 o 10 4 1 0 151.31 24.92 145.92 < 10 4 1 1 431.31 634.19 122.28 o 12 4 1 -1 340.12 566.10 193.08 < 12 4 1 0 432.33 661.51 308.29 < 12 4 1 1 3330.71 3730.07 756.51 o -11 5 1 -1 1669.81 2025.09 291.28 o -11 5 1 0 4526.91 4551.19 490.31 o -11 5 1 1 275.30 26.72 194.16 < -9 5 1 -1 4.43 63.49 94.76 < -9 5 1 0 544.38 809.82 187.81 o -9 5 1 1 2832.78 2836.19 225.39 o -7 5 1 -1 5728.15 5893.89 205.82 o -7 5 1 0 24151.70 24779.00 437.28 o -7 5 1 1 2136.98 1948.30 131.94 o -5 5 1 -1 2164.76 1950.01 116.93 o -5 5 1 0 1946.35 1985.63 115.97 o -5 5 1 1 1313.62 1270.38 85.82 o -3 5 1 -1 585.48 690.58 60.58 o -3 5 1 0 19437.30 20014.20 310.93 o -3 5 1 1 451.04 387.68 50.76 o -1 5 1 -1 25.60 25.32 32.03 < -1 5 1 0 22.00 36.78 32.67 < -1 5 1 1 9.28 -19.77 32.99 < 1 5 1 -1 2322.23 2390.33 94.24 o 1 5 1 0 2479.02 2772.77 106.82 o 1 5 1 1 30.66 133.58 40.85 o 3 5 1 -1 3507.15 4046.78 151.67 o 3 5 1 0 959.03 974.83 75.12 o 3 5 1 1 3318.65 3636.10 146.56 o 5 5 1 -1 252.08 140.81 41.93 o 5 5 1 0 2379.04 2482.13 105.19 o 5 5 1 1 2090.23 2257.90 126.15 o 7 5 1 -1 2042.31 2263.42 131.34 o 7 5 1 0 375.36 328.46 63.77 o 7 5 1 1 6892.62 7150.13 254.98 o 9 5 1 -1 22.65 -4.15 81.86 < 9 5 1 0 3366.35 3309.52 248.31 o 9 5 1 1 634.68 564.31 115.33 o 11 5 1 -1 25.38 439.71 186.29 < 11 5 1 0 315.31 731.67 362.40 < 11 5 1 1 1865.11 2753.60 468.55 o -12 6 1 -1 74.56 433.04 432.88 < -10 6 1 -1 102.97 178.02 151.43 < -10 6 1 0 8219.08 7859.64 624.45 o -10 6 1 1 21.81 105.50 237.81 < -8 6 1 -1 17.91 98.24 89.29 < -8 6 1 0 1156.69 1503.59 174.07 o -8 6 1 1 186.97 238.80 111.26 < -6 6 1 -1 145.83 196.48 69.88 < -6 6 1 0 66.54 -63.65 68.17 < -6 6 1 1 257.38 383.85 74.92 o -4 6 1 -1 135.13 176.95 47.92 o -4 6 1 0 17245.20 17826.50 345.99 o -4 6 1 1 219.82 151.75 55.99 < -2 6 1 -1 105.57 56.07 36.62 < -2 6 1 0 19122.30 19886.20 332.73 o -2 6 1 1 158.34 264.96 63.97 o 0 6 1 -1 490.96 627.84 56.11 o 0 6 1 0 31646.40 32634.10 358.65 o 0 6 1 1 2.02 331.01 55.67 o 2 6 1 -1 7.30 24.88 53.63 < 2 6 1 0 27896.60 28337.00 461.60 o 2 6 1 1 78.92 132.34 61.58 < 4 6 1 -1 285.78 312.60 60.22 o 4 6 1 0 17635.90 17266.80 432.05 o 4 6 1 1 53.57 21.13 56.43 < 6 6 1 -1 80.61 115.13 68.97 < 6 6 1 0 1948.11 1792.08 151.99 o 6 6 1 1 567.81 605.48 119.04 o 8 6 1 -1 37.16 167.64 92.01 < 8 6 1 0 384.98 243.60 123.16 < 8 6 1 1 12.59 5.03 123.88 < 10 6 1 -1 125.00 185.29 167.88 < 10 6 1 0 1507.53 1673.99 308.69 o 10 6 1 1 390.96 578.60 224.19 < -9 7 1 -1 34.33 -15.89 169.88 < -9 7 1 0 2.63 -63.93 141.41 < -9 7 1 1 3951.52 3767.33 486.04 o -7 7 1 -1 151.18 222.87 100.59 < -7 7 1 0 10448.00 10568.00 535.63 o -7 7 1 1 419.79 13.06 159.98 < -5 7 1 -1 1158.34 1177.73 97.68 o -5 7 1 0 1344.75 1027.62 146.80 o -5 7 1 1 5838.94 5190.33 422.46 o -3 7 1 -1 382.12 439.35 71.84 o -3 7 1 0 8774.45 8473.62 297.35 o -3 7 1 1 410.37 379.29 86.10 o -1 7 1 -1 463.27 589.90 72.12 o -1 7 1 0 1739.14 1910.24 135.82 o -1 7 1 1 502.38 446.82 72.08 o 1 7 1 -1 1022.19 1027.66 83.30 o 1 7 1 0 5352.17 5675.61 202.43 o 1 7 1 1 3441.42 3389.75 161.93 o 3 7 1 -1 1881.04 1805.21 153.03 o 3 7 1 0 698.98 709.91 107.02 o 3 7 1 1 164.98 197.11 100.43 < 5 7 1 -1 26.25 79.03 66.69 < 5 7 1 0 22999.80 22556.20 552.33 o 5 7 1 1 1117.19 1053.86 158.26 o 7 7 1 -1 2000.36 1696.59 185.17 o 7 7 1 0 623.58 654.52 148.55 o 7 7 1 1 721.74 688.26 167.88 o 9 7 1 -1 667.05 736.30 169.16 o 9 7 1 0 6769.97 6288.08 429.73 o 9 7 1 1 383.31 375.42 143.36 < 11 7 1 -1 14.96 259.57 291.32 < 11 7 1 0 1256.69 257.97 332.53 < -8 8 1 -1 2755.27 3869.20 384.68 o -8 8 1 0 514.74 744.09 330.97 < -8 8 1 1 1553.37 2332.58 499.05 o -6 8 1 -1 774.01 807.82 181.02 o -6 8 1 0 201.80 388.20 151.55 < -6 8 1 1 588.86 482.96 234.65 < -4 8 1 -1 648.15 564.67 169.96 o -4 8 1 0 1815.06 1556.54 270.39 o -4 8 1 1 7416.00 8076.08 608.23 o -2 8 1 -1 578.46 717.73 89.17 o -2 8 1 0 883.03 861.22 109.58 o -2 8 1 1 4510.68 4665.68 249.79 o 0 8 1 -1 3879.70 3617.26 166.72 o 0 8 1 0 342.91 458.24 69.37 o 0 8 1 1 9335.15 11146.00 340.08 o 2 8 1 -1 5767.01 6161.89 284.73 o 2 8 1 0 2979.46 3094.88 209.45 o 2 8 1 1 4320.91 3954.62 241.76 o 4 8 1 -1 186.29 235.53 101.59 < 4 8 1 0 1150.06 1306.04 173.19 o 4 8 1 1 1533.48 2093.78 240.16 o 6 8 1 -1 2037.68 2149.40 232.06 o 6 8 1 0 801.07 891.60 165.45 o 6 8 1 1 1036.86 1126.78 187.49 o 8 8 1 -1 250.84 417.31 161.33 < 8 8 1 0 2642.30 2473.11 325.02 o 8 8 1 1 1564.10 1646.40 270.87 o -7 9 1 -1 770.35 1020.71 240.92 o -7 9 1 0 528.56 704.51 326.82 < -7 9 1 1 5.30 146.12 331.33 < -5 9 1 -1 4861.53 4674.19 501.77 o -5 9 1 0 1.97 21.40 209.93 < -5 9 1 1 1927.23 2617.79 352.82 o -3 9 1 -1 98.52 79.39 164.37 < -3 9 1 0 114.16 314.92 130.74 < -3 9 1 1 242.84 400.54 215.04 < -1 9 1 -1 1578.99 1247.58 134.02 o -1 9 1 0 876.31 833.98 208.70 o -1 9 1 1 98.28 75.99 170.96 < 1 9 1 -1 133.10 58.86 105.67 < 1 9 1 0 8.69 199.83 123.24 < 1 9 1 1 27.80 176.87 157.66 < 3 9 1 -1 609.38 918.04 154.30 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0 753.79 700.88 228.82 o -2 4 18 1 25.85 -314.60 228.74 < 0 4 18 -1 14.81 -589.18 303.58 < 0 4 18 0 10093.70 10530.30 855.78 o 0 4 18 1 16.31 105.75 286.73 < 2 4 18 -1 16.02 -156.18 402.37 < 2 4 18 0 74.18 318.83 531.60 < -3 5 18 -1 112.95 591.38 443.87 < -1 5 18 -1 574.67 382.05 272.07 < -1 5 18 0 1790.88 2299.36 709.79 o 1 5 18 -1 87.32 -314.36 420.14 < 0 0 19 1 233.18 -169.36 249.47 < 2 0 19 1 331.17 419.59 501.65 < -1 1 19 -1 394.00 -414.91 478.69 < -1 1 19 0 17.75 69.53 241.84 < -1 1 19 1 63.96 34.94 240.84 < 1 1 19 -1 44.94 457.48 277.86 < 1 1 19 0 3827.78 3620.89 536.31 o 1 1 19 1 77.66 -240.80 206.58 < 3 1 19 -1 117.97 -181.06 304.93 < 3 1 19 0 51.50 414.43 301.30 < 3 1 19 1 7.29 337.52 543.90 < -2 2 19 -1 41.40 -37.02 314.48 < -2 2 19 0 9776.49 11919.00 1378.08 o -2 2 19 1 1.33 193.00 258.17 < 0 2 19 -1 10.92 -203.10 236.01 < 0 2 19 0 5981.76 5541.83 711.74 o 0 2 19 1 83.87 601.68 337.40 < 2 2 19 -1 176.88 555.44 364.80 < 2 2 19 0 2728.54 2850.88 504.45 o 2 2 19 1 5.89 -787.58 388.68 < 4 2 19 -1 0.44 713.10 504.80 < 4 2 19 0 1751.79 289.72 299.35 < 4 2 19 1 0.65 -166.01 282.85 < -3 3 19 -1 555.64 227.02 383.45 < -3 3 19 0 107.54 590.74 333.01 < -1 3 19 -1 3.45 -125.07 281.33 < -1 3 19 0 336.06 222.87 299.30 < -1 3 19 1 133.60 48.56 343.31 < 1 3 19 -1 475.66 849.03 301.66 < 1 3 19 0 10708.30 11472.70 1412.18 o 1 3 19 1 96.74 -279.18 515.55 < 3 3 19 -1 17.98 616.22 383.21 < 3 3 19 0 12.07 189.65 259.65 < -2 4 19 -1 38.97 -578.36 440.07 < -2 4 19 0 160.60 -917.12 676.80 < 0 4 19 -1 4.73 470.02 422.86 < 0 4 19 0 33.16 -120.72 237.29 < 0 4 19 1 138.62 680.47 528.60 < 2 4 19 -1 76.41 -168.64 420.42 < -1 5 19 -1 705.77 1852.69 649.37 < 1 1 20 0 1746.16 2144.33 578.36 o 1 1 20 1 0.21 -741.69 583.71 < -2 2 20 0 142.50 -97.28 330.61 < 0 2 20 -1 21.58 154.35 319.87 < 0 2 20 0 28.91 112.13 234.05 < 0 2 20 1 1207.02 1473.08 644.73 < -1 3 20 -1 141.99 -399.78 300.70 < # For import please use the tool of Jana2020 program: # "Structure->New->from Jana2020 embedded in CIF" 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XHarm 0 0.496943 0.000000 00 -0.002227-0.018678-0.001750 0.004137 0.000414-0.002433 111111 0.000000 0 Si1b 2 2 1.000000 0.360177 0.303109 0.314658 100 1 1 0 0.003221 0.004760 0.007911-0.000877-0.001366 0.000305 0111111111 0.500000 XHarm 0 0.991273 0.000000 00 0.003739 0.009628 0.005019-0.004792 0.003368 0.003958 111111 0.000000 0 Si2a 2 2 1.000000 0.119657 0.426489 0.200067 100 1 1 0 0.003331 0.008117 0.008479 0.001016 0.001016-0.001265 0111111111 0.500000 XHarm 0 1.037787 0.000000 00 -0.001923-0.017499-0.002650-0.003714-0.004146-0.000593 111111 0.000000 0 Si2b 2 2 1.000000 0.143873 0.438925 0.189095 100 1 1 0 0.004779 0.005418 0.008325-0.000142-0.000113 0.000928 0111111111 0.500000 XHarm 0 0.542476 0.000000 00 0.001603 0.010809 0.004932 0.004779 0.001562-0.001704 111111 0.000000 0 O1 3 2 1.000000 0.380691 0.381185 0.404011 000 0 1 0 0.039493 0.014811 0.012836-0.002498 0.002092-0.001669 0111111111 0.001258 0.038061-0.002847 0.013248 0.014017 0.000278 111111 0.000000 0 O2 3 2 1.000000 0.134530 0.354453 0.101913 000 0 1 0 0.033122 0.016195 0.012732-0.009850 0.004994-0.006383 0111111111 -0.004611-0.032545 0.000211 0.012945 0.022619-0.000493 111111 0.000000 0 O3 3 2 1.000000 0.359258 0.121330 0.307021 000 0 2 0 0.009605 0.004821 0.010785-0.002024-0.000272-0.001532 0111111111 0.003522 0.017559 0.004314 0.014481-0.002855 0.038412 111111 0.000301-0.006339 0.002764 0.000988 0.000687 0.011904 111111 0.000000 0 O4a 3 2 1.000000 0.542752 0.345440 0.271583 100 1 1 0 0.002717 0.008906 0.010119 0.000448 0.002895-0.001164 0111111111 0.500000 XHarm 0 0.507232 0.000000 00 -0.002389-0.020049 0.002011 0.008034-0.000493-0.002553 111111 0.000000 0 O4b 3 2 1.000000-0.039277 0.396598 0.228334 100 1 1 0 0.000334 0.013075 0.009646 0.000234-0.001278-0.001059 0111111111 0.500000 XHarm 0 1.026518 0.000000 00 -0.000269-0.018935 0.001508-0.008084 0.001045 0.002009 111111 0.000000 0 O5a 3 2 1.000000 0.293912 0.415123 0.230545 100 1 1 0 0.001660 0.017017 0.022265 0.000274 0.000440 0.012493 0111111111 0.500000 XHarm 0 1.533502 0.000000 00 0.001030-0.009931 0.000659 0.005961 0.013985 0.001371 111111 0.000000 0 O5b 3 2 1.000000 0.205704 0.339418 0.280923 100 1 1 0 0.002230 0.013521 0.017390 0.003215-0.000384 0.002762 0111111111 0.500000 XHarm 0 1.004962 0.000000 00 0.003236-0.008489-0.002591-0.005753-0.009716-0.002225 111111 0.000000 0 -------------------------- s.u. block -------------------------------------- 0.002352 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Rb1 0.000000 0.000038 0.000044 0.000028 0.000211 0.000226 0.000236 0.000164 0.000157 0.000177 0.000074 0.000067 0.000058 0.000055 0.000080 0.000044 0.000386 0.000349 0.000499 0.000231 0.000320 0.000254 0.000284 0.000332 0.000371 0.000285 0.000238 0.000308 0.000000 Rb2 0.000000 0.000039 0.000048 0.000028 0.000210 0.000221 0.000235 0.000173 0.000154 0.000182 0.000076 0.000068 0.000058 0.000056 0.000084 0.000045 0.000430 0.000342 0.000496 0.000233 0.000341 0.000254 0.000293 0.000326 0.000373 0.000300 0.000250 0.000336 0.000000 Si1a 0.000000 0.000328 0.000466 0.000284 0.001332 0.001346 0.001216 0.000869 0.000852 0.000836 0.000000 0.000000 0.000000 0.000490 0.000773 0.000484 0.001422 0.001270 0.001083 0.000000 Si1b 0.000000 0.000340 0.000447 0.000286 0.001294 0.001066 0.001379 0.000768 0.000871 0.000841 0.000000 0.000244 0.000000 0.000474 0.000858 0.000472 0.001694 0.002043 0.001131 0.000000 Si2a 0.000000 0.000406 0.000580 0.000335 0.001308 0.001325 0.001354 0.000866 0.000848 0.000896 0.000000 0.000399 0.000000 0.000486 0.000940 0.000503 0.001613 0.001453 0.001177 0.000000 Si2b 0.000000 0.000418 0.000533 0.000338 0.001312 0.000911 0.001307 0.000714 0.000872 0.000715 0.000000 0.000267 0.000000 0.000511 0.000992 0.000469 0.001930 0.002266 0.001387 0.000000 O1 0.000000 0.000303 0.000345 0.000202 0.001944 0.001732 0.001833 0.001489 0.001456 0.001529 0.000622 0.000504 0.000440 0.000443 0.000665 0.000321 0.000000 O2 0.000000 0.000300 0.000346 0.000205 0.001851 0.001736 0.001817 0.001382 0.001398 0.001420 0.000591 0.000525 0.000429 0.000435 0.000616 0.000322 0.000000 O3 0.000000 0.000273 0.000296 0.000270 0.001426 0.001372 0.002202 0.001130 0.001398 0.001602 0.000509 0.000454 0.000531 0.000372 0.000497 0.000367 0.000915 0.000808 0.000637 0.000743 0.000886 0.000519 0.000000 O4a 0.000000 0.000428 0.000487 0.000339 0.002340 0.002236 0.002640 0.001646 0.001716 0.001827 0.000000 0.000254 0.000000 0.000977 0.000961 0.000725 0.001927 0.001631 0.001435 0.000000 O4b 0.000000 0.000426 0.000502 0.000342 0.002232 0.002242 0.002567 0.001674 0.001701 0.001825 0.000000 0.000366 0.000000 0.000989 0.000927 0.000756 0.001780 0.001938 0.001367 0.000000 O5a 0.000000 0.000470 0.000577 0.000393 0.002228 0.003080 0.002938 0.001929 0.001917 0.002342 0.000000 0.000471 0.000000 0.000854 0.000941 0.000755 0.001970 0.002240 0.001712 0.000000 O5b 0.000000 0.000466 0.000553 0.000381 0.002163 0.002617 0.002804 0.001762 0.001849 0.002026 0.000000 0.000362 0.000000 0.000852 0.000910 0.000706 0.002018 0.002224 0.001725 0.000000 -------------------------- Saved points ------------------------------------ 0 -------------------------- Critical points --------------------------------- 0 -------------------------- Fourier maxima ---------------------------------- 1 1 1 Max1 1 1 1.000000 0.371357 0.128914 0.899639 000 0 1 0 0.77 0.42 0.026939-0.029107 0.007709-0.006891-0.004927-0.002540 0.000000 Max2 1 1 1.000000 0.881455 0.110954 0.900558 000 0 1 0 0.79 0.40 0.011818-0.004487 0.000150-0.018889 0.010018 0.007713 0.000000 Max3 1 1 1.000000 0.162832 0.397157 0.923746 000 0 1 0 0.61 0.29 -0.001312-0.011335-0.000553-0.013733-0.026980-0.016023 0.000000 Max4 1 1 1.000000 0.397385 0.366580 0.589562 000 0 1 0 0.57 0.26 0.010663 0.034993-0.010377-0.006356-0.001090 0.002437 0.000000 Max5 1 1 1.000000 0.672888 0.104767 0.262977 000 0 1 0 0.40 0.23 0.008844 0.001104-0.012037-0.007694-0.004708 0.017348 0.000000 Max6 1 1 1.000000 0.015654 0.174662 0.597717 000 0 1 0 0.49 0.23 -0.008047-0.024535-0.011538 0.031079 0.025755 0.000072 0.000000 Max7 1 1 1.000000 0.375326 0.622299 0.196122 000 0 1 0 0.36 0.20 0.003796-0.020594-0.005434 0.001027 0.024084 0.011171 0.000000 Max8 1 1 1.000000 0.374546 0.098702 0.169231 000 0 1 0 0.36 0.19 -0.012369-0.006606-0.000507 0.003775 0.030432 0.013010 0.000000 Max9 1 1 1.000000 0.171760 0.380469 0.008603 000 0 1 0 0.35 0.19 0.024414 0.014939 0.007999 0.014484 0.035198-0.011289 0.000000 Max10 1 1 1.000000 0.144572 0.049834 0.196502 000 0 1 0 0.35 0.18 0.001162-0.012195 0.011660-0.022130-0.041152 0.025838 0.000000 Max11 1 1 1.000000 0.257264 0.410163 0.849349 000 0 1 0 0.43 0.18 -0.008392 0.016414 0.001648-0.005639-0.030854-0.010820 0.000000 Max12 1 1 1.000000 0.733221 0.522751 0.586038 000 0 1 0 0.44 0.18 0.010771 0.004825-0.009381-0.017591-0.023349 0.006603 0.000000 Max13 1 1 1.000000 0.243558 0.604076 0.240320 000 0 1 0 0.33 0.17 0.018186-0.019582 0.009192 0.019972-0.027778-0.024680 0.000000 Max14 1 1 1.000000 0.888839 0.117247 0.990926 000 0 1 0 0.37 0.17 -0.021215-0.010169 0.004258-0.013952 0.024046 0.007825 0.000000 Max15 1 1 1.000000 0.878551 0.427839 0.819371 000 0 1 0 0.32 0.16 0.043962-0.016702 0.012216 0.016681-0.029964 0.003428 0.000000 Max16 1 1 1.000000 0.381113 0.288896 0.868314 000 0 1 0 0.32 0.15 -0.054857 0.070691-0.051656 0.017156-0.001585 0.005471 0.000000 Max17 1 1 1.000000 0.714234 0.492023 0.854079 000 0 1 0 0.35 0.14 -0.018494 0.002178-0.018495-0.000431-0.030223-0.001111 0.000000 Max18 1 1 1.000000 0.118453 0.571773 0.619016 000 0 1 0 0.40 0.14 -0.021892-0.045433-0.015760 0.032086 0.062964 0.018963 0.000000 Max19 1 1 1.000000 0.506489 0.392106 0.700146 000 0 1 0 0.29 0.14 -0.000849 0.001761-0.009612 0.032030 0.020922 0.009756 0.000000 Max20 1 1 1.000000 0.376167 0.285408 0.232738 000 0 1 0 0.32 0.14 -0.022092-0.002307-0.017215 0.023059 0.012145 0.014092 0.000000 Max21 1 1 1.000000 0.897324 0.050823 0.599484 000 0 1 0 0.32 0.14 0.019553-0.006197-0.000775 0.008564-0.006718-0.009078 0.000000 Max22 1 1 1.000000 0.376177 0.325961 0.381998 000 0 1 0 0.35 0.14 -0.003518-0.001923 0.002649 0.043775-0.053855 0.009757 0.000000 Max23 1 1 1.000000 0.926513 0.057600 0.838314 000 0 1 0 0.32 0.13 0.015257 0.036540 0.020537 0.006127-0.010322 0.008140 0.000000 Max24 1 1 1.000000 0.735799 0.384777 0.217327 000 0 1 0 0.29 0.13 -0.030508 0.007172-0.005929-0.018512-0.012293 0.011254 0.000000 Max25 1 1 1.000000 0.161412 0.472792 0.371075 000 0 1 0 0.33 0.13 -0.013817-0.001235 0.003485-0.023225-0.013418 0.012579 0.000000 Max26 1 1 1.000000 0.020407 0.420554 0.403669 000 0 1 0 0.31 0.13 0.017335 0.011969-0.004371 0.023252-0.009152 0.002279 0.000000 Max27 1 1 1.000000 0.252961 0.243879 0.204820 000 0 1 0 0.28 0.13 -0.007990 0.023928 0.025431 0.018287-0.029468-0.003184 0.000000 Max28 1 1 1.000000 0.786327 0.408778 0.301495 000 0 1 0 0.31 0.13 -0.005247 0.009003-0.000225-0.036602 0.037083-0.013386 0.000000 Max29 1 1 1.000000 0.504240 0.343081 0.220442 000 0 1 0 0.32 0.12 -0.003114 0.017231-0.003889 0.015129-0.000012 0.012318 0.000000 Max30 1 1 1.000000 0.636449 0.255254 0.700703 000 0 1 0 0.27 0.12 -0.010671 0.028209-0.019201-0.010314-0.034301-0.002174 0.000000 Max31 1 1 1.000000 0.791599 0.432876 0.925254 000 0 1 0 0.26 0.12 0.017190 0.025788-0.010798-0.002926 0.028580 0.009159 0.000000 Max32 1 1 1.000000 0.784903 0.232911 0.437878 000 0 1 0 0.31 0.12 0.015033-0.003473-0.020437 0.002181-0.013515 0.009809 0.000000 Max33 1 1 1.000000 0.393813 0.298979 0.002625 000 0 1 0 0.26 0.11 0.022484-0.002718-0.008596 0.002028-0.018717-0.006213 0.000000 Max34 1 1 1.000000 0.585353 0.371645 0.607674 000 0 1 0 0.28 0.11 -0.003078 0.014148-0.007389-0.016541 0.006226-0.008733 0.000000 Max35 1 1 1.000000 0.170577 0.289772 0.297450 000 0 1 0 0.30 0.11 0.024085 0.002669 0.004897-0.000131-0.030727-0.006622 0.000000 Max36 1 1 1.000000 0.363021 0.443364 0.979516 000 0 1 0 0.29 0.11 0.002398 0.014628 0.011907-0.013292 0.011298-0.015334 0.000000 Max37 1 1 1.000000 0.285876 0.366671 0.077886 000 0 1 0 0.29 0.11 0.020740 0.014671-0.011102-0.028901 0.063264-0.005304 0.000000 Max38 1 1 1.000000 0.524404 0.134713 0.712082 000 0 1 0 0.25 0.10 0.008276-0.023226 0.008818 0.001212-0.015254-0.003604 0.000000 Max39 1 1 1.000000 0.622150 0.135587 0.063388 000 0 1 0 0.25 0.10 -0.001814-0.022795 0.001037 0.016961 0.050844 0.003283 0.000000 Max40 1 1 1.000000 0.272728 0.409530 0.514590 000 0 1 0 0.26 0.10 -0.027675-0.001249-0.007007 0.000185 0.024081-0.002854 0.000000 Max41 1 1 1.000000 0.588089 0.477368 0.819537 000 0 1 0 0.27 0.10 -0.000446 0.012009 0.002774-0.017696 0.008526 0.001174 0.000000 Max42 1 1 1.000000 0.077411 0.172254 0.829740 000 0 1 0 0.27 0.09 0.022551-0.010681 0.003105-0.001844 0.034487 0.045672 0.000000 Max43 1 1 1.000000 0.955638 0.926773 0.531517 000 0 1 0 0.30 0.09 -0.007086 0.064999-0.008175-0.016572-0.015513-0.011205 0.000000 Max44 1 1 1.000000 0.026017 0.204276 0.274846 000 0 1 0 0.26 0.09 0.011826 0.002333-0.019025 0.020156 0.018042-0.000774 0.000000 Max45 1 1 1.000000 0.930464 0.513328 0.505432 000 0 1 0 0.26 0.09 0.010994 0.010007-0.015142-0.004755 0.001810-0.007984 0.000000 Max46 1 1 1.000000 0.498036 0.182492 0.043169 000 0 1 0 0.26 0.09 0.008138-0.033397-0.009797-0.005939-0.017711 0.013571 0.000000 Max47 1 1 1.000000 0.972076 0.450958 0.644935 000 0 1 0 0.27 0.09 0.011415 0.016777 0.010233 0.011978-0.025880-0.013825 0.000000 Max48 1 1 1.000000 0.773304 0.318500 0.871632 000 0 1 0 0.25 0.09 0.027590-0.006827 0.004352-0.004305 0.014990 0.024479 0.000000 Max49 1 1 1.000000 0.803007 0.959210 0.902305 000 0 1 0 0.27 0.09 0.020685-0.029279 0.024525-0.063496 0.093531-0.003099 0.000000 Max50 1 1 1.000000 0.874637 0.483005 0.176401 000 0 1 0 0.25 0.09 -0.051601 0.018152-0.007207 0.004078 0.046243 0.017191 0.000000 Max51 1 1 1.000000 0.871163 0.311286 0.461960 000 0 1 0 0.22 0.09 0.003591-0.020810 0.029738 0.006613 0.019686 0.009396 0.000000 Max52 1 1 1.000000 0.347430 0.284268 0.589894 000 0 1 0 0.28 0.09 0.008511 0.006168-0.005404-0.012742 0.025272 0.003015 0.000000 Max53 1 1 1.000000 0.515055 0.262765 0.962852 000 0 1 0 0.22 0.08 -0.025853 0.047830 0.003775 0.018172-0.009999-0.013292 0.000000 Max54 1 1 1.000000 0.630707 0.204132 0.204532 000 0 1 0 0.27 0.08 0.023720-0.004992 0.009669-0.024687-0.001136 0.014308 0.000000 Max55 1 1 1.000000 0.160578 0.383954 0.288638 000 0 1 0 0.24 0.08 -0.006574 0.037557 0.011709-0.020989 0.031255-0.005226 0.000000 Max56 1 1 1.000000 0.468371 0.440086 0.439043 000 0 1 0 0.25 0.08 0.017096-0.047424-0.021527 0.004550-0.003342 0.011092 0.000000 Max57 1 1 1.000000 0.274749 0.719482 0.643877 000 0 1 0 0.24 0.08 -0.003582 0.048732-0.020843-0.002191 0.022382 0.000168 0.000000 Max58 1 1 1.000000 0.242377 0.274669 0.438481 000 0 1 0 0.20 0.08 0.024465-0.040202 0.007499 0.025695 0.008966-0.003774 0.000000 Max59 1 1 1.000000 0.338600 0.489186 0.255039 000 0 1 0 0.19 0.07 -0.009241 0.023217 0.003746-0.060036-0.025997 0.038250 0.000000 Max60 1 1 1.000000 0.861874 0.339137 0.008429 000 0 1 0 0.20 0.07 0.001799 0.011462-0.014430-0.008698-0.028253 0.017911 0.000000 Max61 1 1 1.000000 0.882371 0.970697 0.048201 000 0 1 0 0.20 0.07 -0.015708-0.026744 0.018150 0.027909 0.000029 0.015830 0.000000 Max62 1 1 1.000000 0.497657 0.323949 0.779140 000 0 1 0 0.19 0.06 -0.004025 0.040910-0.075150 0.003987 0.032227 0.049818 0.000000 Max63 1 1 1.000000 0.729755 0.108519 0.717247 000 0 1 0 0.27 0.06 0.146946 0.045202 0.057323-0.018408 0.022296 0.031972 0.000000 Max64 1 1 1.000000 0.520909 0.257466 0.302355 000 0 1 0 0.16 0.06 -0.013421 0.001979-0.000038 0.014720-0.020239-0.014752 0.000000 Max65 1 1 1.000000 0.614806 0.139581 0.943710 000 0 1 0 0.16 0.05 -0.000225-0.005916-0.031509 0.026561 0.026325-0.021226 0.000000 Max66 1 1 1.000000 0.630228 0.572876 0.805885 000 0 1 0 0.19 0.05 -0.066430-0.006762 0.007787 0.008674 0.070446 0.023885 0.000000 Max67 1 1 1.000000 0.460749 0.312404 0.022999 000 0 1 0 0.16 0.05 -0.009480-0.022817-0.002618-0.013226 0.045331 0.005656 0.000000 Max68 1 1 1.000000 0.556405 0.123785 0.796943 000 0 1 0 0.16 0.05 0.010056-0.035791-0.003241-0.008852 0.006276 0.030097 0.000000 Max69 1 1 1.000000 0.953951 0.530451 0.303708 000 0 1 0 0.20 0.05 0.006371-0.015418 0.014255 0.009917 0.040641-0.019366 0.000000 Max70 1 1 1.000000 0.598184 0.255350 0.343583 000 0 1 0 0.20 0.05 -0.005998-0.037168 0.004844 0.044394-0.045464-0.027162 0.000000 Max71 1 1 1.000000 0.225677 0.190795 0.466057 000 0 1 0 0.14 0.04 -0.049692 0.120813-0.012361 0.029510-0.100430 0.033428 0.000000 Max72 1 1 1.000000 0.160552 0.248083 0.510018 000 0 1 0 0.15 0.04 0.009552-0.001127-0.018653-0.040526 0.037735-0.010252 0.000000 Max73 1 1 1.000000 0.115735 0.245468 0.914104 000 0 1 0 0.17 0.04 0.005165-0.021680-0.017516 0.070407-0.025414-0.001505 0.000000 Max74 1 1 1.000000 0.230603 0.712326 0.853894 000 0 1 0 0.17 0.04 0.015503 0.045160-0.005541-0.014694 0.070235 0.001979 0.000000 Max75 1 1 1.000000 0.283577 0.193020 0.792684 000 0 1 0 0.16 0.04 0.050093-0.030589 0.034880 0.033304 0.035936-0.023595 0.000000 -------------------------------------------------------------------------------- ; _Jana_m50_file ; Version Jana2020 title cell 9.8662 8.3986 14.7641 90 90.114 90 esdcell 0.0006 0.0005 0.0009 0 0.005 0 ndim 4 ncomp 1 qi 0 0.377 0 qr 0 0 0 spgroup C2/c(0b0)s0 15 22 lattice C symmetry x1 x2 x3 x4 symmetry -x1 x2 -x3+1/2 x4+1/2 symmetry -x1 -x2 -x3 -x4 symmetry x1 -x2 x3+1/2 -x4+1/2 unitsnumb 8 atlist Rb2 Si2 O5 formtab -62 atom Rb atradius 2.5 color 255000153 donor 0 acceptor 0 atom Si atradius 1.18 color 27059250 donor 0 acceptor 0 atom O atradius 0.74 color 254003000 donor 1 acceptor 1 roundmethod 1 autrefkeys 1 end ******************************************************************************* refine cycles 100 equation : t40[Si1b] = t40[Si1a]+0.5 equation : t40[Si2b]=t40[Si1a] equation : t40[Si2a]=t40[Si2b]+0.5 equation : t40[O4a]=t40[Si1a] equation : t40[O4b]=t40[O4a]+0.5 equation : t40[O5b]=t40[Si1b] equation : t40[O5a]=t40[O5b]+0.5 end refine fourier orient 3412 step 0.02 x4lim 0 2 0.02 center O4a scope 1 1 2 end fourier dist each 1 ttables 1 lsttype 1 dmin 1 dmax 3.2 expdmax 10 selfirst Rb1 Rb2 selsecnd O1 O2 plane Si1a Si1b Si2a Si2b plane O3 O4a O3 O4b bondval Rb O 2.263 0.37 bondval Si O 1.624 0.389 end dist contour scopesec 1 x4lim 0 2 0.02 atdewolff 111 O4a plane Plane#1 pntplane 2 0 0 0 pntplane 3 1 0 0 pntplane 3 0 1 0 dltplane 0.1 scpplane 2 2 0 shfplane 1 1 0 endplane end contour mod2d end mod2d ;