#------------------------------------------------------------------------------ #$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $ #$Revision: 265307 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000108.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000108 loop_ _publ_author_name 'Bubnova, Rimma' 'Volkov, Sergey' 'Barbara Albert' 'Filatov, Stanislav' _publ_section_title ; Borates--Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations ; _journal_issue 3 _journal_name_full Crystals _journal_page_first 93 _journal_paper_doi 10.3390/cryst7030093 _journal_volume 7 _journal_year 2017 _chemical_formula_sum 'Al2 B2 K2 O7' _chemical_formula_weight 265.8 _space_group_IT_number 150 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 8.5550(12) _cell_length_b 8.5550(12) _cell_length_c 8.4430(13) _cell_measurement_temperature 98 _cell_volume 535.14(13) _diffrn_ambient_temperature 98 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'IPDS Stoe' _diffrn_measurement_method '??integration method??' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_unetI/netI 0.0165 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5079 _diffrn_reflns_theta_full 29.18 _diffrn_reflns_theta_max 29.18 _diffrn_reflns_theta_min 2.41 _exptl_absorpt_coefficient_mu 1.569 _exptl_crystal_density_diffrn 2.4741 _exptl_crystal_F_000 390 _refine_diff_density_max 0.30 _refine_diff_density_min -0.27 _refine_ls_abs_structure_details ' 390 of Friedel pairs used in the refinement' _refine_ls_extinction_coef 2200(200) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.56 _refine_ls_goodness_of_fit_ref 1.52 _refine_ls_number_constraints 0 _refine_ls_number_parameters 63 _refine_ls_number_reflns 970 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0261 _refine_ls_R_factor_gt 0.0226 _refine_ls_shift/su_max 0.0027 _refine_ls_shift/su_mean 0.0006 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0259 _reflns_number_gt 895 _reflns_number_total 970 _reflns_threshold_expression I>3\s(I) _cod_data_source_file K2Al2B2O7_98K.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas Released structure into public domain as published material. Antanas Vaitkus, 2021-05-18 ; _cod_original_sg_symbol_Hall 'P 3;2"' _cod_database_code 3000108 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 x-y,-y,-z 6 -x,-x+y,-z 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 _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.31164(11) 0 0 Uani 0.0087(3) 3 1 d . . . K2 K 0.35745(11) 0 0.5 Uani 0.0089(3) 3 1 d . . . Al1 Al 0 0 0.29790(18) Uani 0.0064(4) 2 1 d . . . Al2 Al 0.333333 0.666667 0.18335(18) Uani 0.0049(4) 2 1 d . . . Al3 Al 0.666667 0.333333 0.22321(17) Uani 0.0053(4) 2 1 d . . . O1 O 0.1569(3) 0.2154(3) 0.2247(2) Uani 0.0095(9) 6 1 d . . . O2 O 0.4012(3) 0.5171(3) 0.2523(2) Uani 0.0088(8) 6 1 d . . . O3 O 0.4507(3) 0.2712(3) 0.2947(2) Uani 0.0090(8) 6 1 d . . . O4 O 0 0 0.5 Uani 0.0146(14) 1 1 d . . . O5 O 0.666667 0.333333 0.0201(4) Uani 0.0143(9) 2 1 d . . . B1 B 0.3361(5) 0.3343(5) 0.2583(4) Uani 0.0066(13) 6 1 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 K1 K 0.0086(3) 0.0072(4) 0.0098(4) 0.00361(19) 0.00098(16) 0.0020(3) K2 K 0.0085(3) 0.0078(4) 0.0100(4) 0.00392(19) 0.00109(17) 0.0022(3) Al1 Al 0.0062(4) 0.0062(4) 0.0068(7) 0.0031(2) 0 0 Al2 Al 0.0045(5) 0.0045(5) 0.0058(7) 0.0022(2) 0 0 Al3 Al 0.0045(5) 0.0045(5) 0.0070(7) 0.0022(2) 0 0 O1 O 0.0068(10) 0.0064(12) 0.0142(10) 0.0025(9) -0.0014(8) 0.0013(8) O2 O 0.0075(9) 0.0068(11) 0.0127(9) 0.0039(10) -0.0013(7) 0.0009(7) O3 O 0.0071(11) 0.0073(10) 0.0134(9) 0.0043(9) 0.0003(8) 0.0027(7) O4 O 0.0190(17) 0.0190(17) 0.006(2) 0.0095(9) 0 0 O5 O 0.0171(12) 0.0171(12) 0.0088(14) 0.0085(6) 0 0 B1 B 0.0066(16) 0.0086(18) 0.0048(12) 0.0040(14) 0.0007(8) 0.0002(9) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance K1 O1 . . 3.344(3) K1 O1 . 3_555 2.680(3) K1 O1 . 4_555 2.680(3) K1 O1 . 5_555 3.344(3) K1 O2 . 2_655 3.020(3) K1 O2 . 6_655 3.020(2) K1 O3 . . 3.198(2) K1 O3 . 5_555 3.198(2) K1 O5 . . 2.9537(14) K1 O5 . 4_545 2.9537(10) K2 O1 . 3_555 3.212(3) K2 O1 . 4_556 3.212(3) K2 O2 . 2_655 2.751(3) K2 O2 . 6_656 2.751(2) K2 O3 . . 2.679(2) K2 O3 . 2_655 3.252(2) K2 O3 . 5_556 2.679(2) K2 O3 . 6_656 3.252(3) K2 O4 . . 3.0580(12) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 0.28 2.63 11.14 < -1 2 0 1592.69 1538.55 17.86 o 1 1 0 1523.47 1686.99 18.08 o 0 2 0 11.19 14.86 10.37 < -1 3 0 9.98 15.79 8.67 < 1 2 0 10.05 17.49 8.82 < -2 4 0 8741.56 9483.39 31.19 o 2 2 0 8797.32 9060.76 24.07 o -1 4 0 9.55 12.38 7.28 < 1 3 0 9.50 11.61 7.12 < 0 4 0 14.62 17.80 9.44 < -2 5 0 15.07 18.42 7.74 < 2 3 0 14.81 13.78 7.89 < -1 5 0 3129.90 2996.04 10.76 o 1 4 0 3045.81 3147.64 10.77 o 0 5 0 61.00 86.71 7.59 o -3 6 0 16913.40 17016.80 35.36 o 3 3 0 16928.20 17161.50 35.18 o -2 6 0 38.50 36.23 7.59 o 2 4 0 38.12 35.92 7.90 o -1 6 0 10.81 6.19 7.58 < 1 5 0 10.64 17.49 8.36 < 0 6 0 8168.04 8176.57 13.58 o -3 7 0 32.71 34.37 8.20 o 3 4 0 33.43 37.15 7.89 o -2 7 0 507.07 574.35 8.85 o 2 5 0 541.23 487.54 8.53 o -1 7 0 44.54 42.26 7.90 o 1 6 0 44.83 41.49 8.51 o 0 7 0 47.30 53.72 8.51 o -4 8 0 62.39 48.61 14.55 o 4 4 0 52.22 73.39 13.78 o -3 8 0 64.46 74.78 9.29 o 3 5 0 64.68 53.41 8.36 o -2 8 0 64.42 59.14 8.52 o 2 6 0 64.17 71.84 8.82 o -1 8 0 967.91 918.38 9.17 o 1 7 0 947.65 988.03 9.48 o 0 8 0 38.72 43.19 9.60 o -4 9 0 61.15 61.46 10.06 o 4 5 0 60.61 56.51 10.06 o -3 9 0 4087.70 4039.98 13.22 o 3 6 0 4077.30 4004.98 11.80 o -2 9 0 71.89 75.09 10.37 o 2 7 0 72.07 64.25 10.06 o -1 9 0 58.21 54.65 9.75 o 1 8 0 58.65 57.43 9.75 o 0 9 0 2131.56 2194.65 12.32 o -5 10 0 820.65 840.44 16.77 o 5 5 0 830.26 816.61 16.15 o -4 10 0 46.27 52.94 12.07 o 4 6 0 45.88 51.55 10.22 o -3 10 0 44.99 54.64 10.99 o 3 7 0 45.12 58.51 11.46 o -2 10 0 897.21 946.86 12.11 o 2 8 0 923.00 885.80 11.65 o -1 10 0 113.88 95.69 11.30 o 1 9 0 114.16 107.30 11.61 o 0 10 0 62.22 49.07 12.69 o -5 11 0 44.43 37.31 13.93 < 5 6 0 44.62 51.39 11.15 o -4 11 0 673.77 627.16 13.34 o 4 7 0 655.14 713.36 13.03 o -3 11 0 80.15 81.74 13.16 o 3 8 0 80.05 80.50 13.47 o -2 11 0 83.02 74.78 16.26 o 0 0 1 46.45 73.81 15.20 o -1 1 1 138.13 153.87 8.72 o 0 1 1 195.22 209.36 9.00 o -2 2 1 1508.55 1620.53 10.44 o -1 2 1 173.10 193.15 9.16 o 1 1 1 173.14 194.08 8.54 o 0 2 1 1408.57 1489.17 11.91 o -3 3 1 3377.04 3685.82 11.65 o -2 3 1 1084.74 1208.50 9.93 o -3 2 1 1094.85 1125.25 8.98 o -1 3 1 1295.13 1394.03 9.87 o 1 2 1 1311.61 1391.98 10.65 o 0 3 1 4473.84 4970.75 13.37 o -4 4 1 23.76 29.41 7.12 o -3 4 1 393.76 381.37 8.39 o -4 3 1 383.71 394.64 6.99 o -2 4 1 90.43 94.34 7.28 o 2 2 1 90.51 102.24 7.13 o -1 4 1 402.73 377.87 7.61 o 1 3 1 394.43 403.89 7.92 o 0 4 1 12.65 22.76 7.74 < -5 5 1 1392.48 1399.07 9.35 o -4 5 1 1252.30 1315.83 9.52 o -5 4 1 1255.12 1318.52 8.58 o -3 5 1 1157.43 1157.64 8.28 o -5 3 1 1151.06 1131.06 8.43 o -2 5 1 1184.44 1189.10 8.43 o 2 3 1 1178.32 1166.43 8.59 o -1 5 1 1157.17 1219.10 8.91 o 1 4 1 1153.85 1205.96 8.91 o 0 5 1 1166.69 1170.74 8.44 o -6 6 1 261.63 242.10 9.60 o -5 6 1 853.89 853.45 11.67 o -6 5 1 857.09 836.25 8.25 o -4 6 1 493.88 523.92 8.69 o -6 4 1 503.83 484.73 7.45 o -3 6 1 41.88 49.08 7.74 o 3 3 1 42.13 47.53 7.74 o -2 6 1 475.71 496.73 8.07 o 2 4 1 485.56 457.38 8.07 o -1 6 1 914.86 921.77 8.71 o 1 5 1 923.03 875.68 9.80 o 0 6 1 116.30 111.65 8.37 o -7 7 1 62.48 81.28 8.67 o -6 7 1 266.19 255.13 8.37 o -7 6 1 254.45 267.71 8.84 o -5 7 1 854.18 852.90 9.48 o -7 5 1 851.58 851.80 8.39 o -4 7 1 133.41 134.90 9.14 o -7 4 1 133.24 133.20 8.21 o -3 7 1 131.26 119.73 7.90 o 3 4 1 126.50 133.20 8.21 o -2 7 1 792.86 784.28 9.02 o 2 5 1 795.71 779.16 8.71 o -1 7 1 290.43 284.95 8.68 o 1 6 1 286.86 299.24 8.37 o 0 7 1 66.31 71.22 8.51 o -8 8 1 831.93 835.26 10.25 o -7 8 1 224.00 226.28 9.31 o -8 7 1 225.76 218.37 9.31 o -6 8 1 732.74 721.50 9.48 o -8 6 1 730.24 741.61 8.86 o -5 8 1 1049.12 1056.07 10.27 o -8 5 1 1048.90 1027.50 8.87 o -4 8 1 71.77 78.81 8.83 o 4 4 1 71.28 70.91 8.67 o -3 8 1 1086.36 1099.09 9.33 o 3 5 1 1080.47 1060.55 9.64 o -2 8 1 816.61 809.27 9.47 o 2 6 1 805.81 806.51 9.94 o -1 8 1 385.39 386.68 9.45 o 1 7 1 382.78 362.83 9.45 o 0 8 1 792.93 812.41 9.78 o -9 9 1 33.54 39.48 10.84 o -8 9 1 567.43 556.16 10.24 o -9 8 1 575.01 569.93 10.24 o -7 9 1 474.38 498.98 9.77 o -9 7 1 482.13 455.86 10.85 o -6 9 1 218.99 210.70 10.37 o -9 6 1 218.38 220.76 8.98 o -5 9 1 386.49 399.98 11.01 o -9 5 1 390.23 384.89 10.70 o -4 9 1 438.70 451.06 9.92 o 4 5 1 452.45 428.56 9.61 o -3 9 1 122.21 115.75 9.61 o 3 6 1 123.94 113.58 9.61 o -2 9 1 416.75 420.77 10.08 o 2 7 1 421.63 405.39 10.24 o -1 9 1 543.53 546.35 10.39 o 1 8 1 550.21 542.90 10.55 o 0 9 1 86.50 81.72 10.83 o -10 10 1 124.27 131.46 13.16 o -9 10 1 219.42 206.03 12.24 o -10 9 1 215.15 223.24 11.46 o -8 10 1 123.02 133.00 11.15 o -10 8 1 126.17 137.80 10.84 o -7 10 1 235.71 223.91 11.61 o -10 7 1 232.85 242.50 10.84 o -6 10 1 241.87 232.79 11.46 o -10 6 1 232.86 253.70 11.46 o -5 10 1 1.92 2.17 11.92 < 5 5 1 1.64 7.27 10.99 < -4 10 1 208.30 196.13 11.62 o 4 6 1 207.74 202.95 11.00 o -3 10 1 175.82 189.63 11.46 o 3 7 1 174.20 174.30 12.39 o -2 10 1 115.06 121.25 11.61 o 2 8 1 112.08 123.57 11.15 o -1 10 1 245.46 256.02 12.24 o 1 9 1 240.87 236.36 11.46 o 0 10 1 117.76 122.94 13.16 o -8 11 1 495.33 482.89 13.64 o -11 8 1 493.84 475.14 13.95 o -7 11 1 108.74 107.11 13.00 o -11 7 1 107.74 104.32 13.78 o -6 11 1 576.29 561.67 13.80 o -11 6 1 573.87 604.03 11.79 o -5 11 1 563.44 543.59 16.13 o 5 6 1 559.09 575.40 13.03 o -4 11 1 44.65 44.60 13.94 o 4 7 1 44.74 45.99 13.01 o -3 11 1 473.68 470.41 13.02 o 3 8 1 474.26 443.74 13.02 o 0 0 2 5299.77 6015.39 25.22 o -1 1 2 251.71 268.17 7.77 o 0 1 2 251.20 257.60 8.71 o -2 2 2 49.70 152.36 7.74 o 1 1 2 17607.90 16106.00 48.45 o 0 2 2 38.41 53.90 7.59 o -3 3 2 3997.59 4258.57 10.54 o -2 3 2 90.43 100.53 7.74 o -3 2 2 88.88 109.04 6.04 o -1 3 2 77.48 144.87 8.37 o 1 2 2 78.14 145.02 6.82 o 0 3 2 3510.42 3592.15 11.31 o -4 4 2 59.18 67.55 6.66 o -3 4 2 68.04 71.06 7.28 o -4 3 2 69.95 73.38 6.04 o -2 4 2 2289.57 1981.47 10.26 o 2 2 2 2259.71 2073.84 7.90 o -1 4 2 42.68 36.09 7.12 o 1 3 2 41.26 43.83 7.12 o 0 4 2 98.80 93.97 7.59 o -5 5 2 102.21 114.85 7.12 o -4 5 2 5672.86 5666.59 12.25 o -5 4 2 5710.64 5638.94 10.64 o -3 5 2 56.73 43.54 8.21 o -5 3 2 56.08 62.45 6.20 o -2 5 2 125.49 134.51 7.43 o 2 3 2 125.70 122.44 7.12 o -1 5 2 5881.90 5895.46 12.53 o 1 4 2 5902.76 5733.21 12.69 o 0 5 2 47.81 49.11 7.44 o -6 6 2 36.82 51.87 7.90 o -5 6 2 69.33 65.32 7.43 o -6 5 2 68.95 69.04 7.28 o -4 6 2 131.03 134.26 8.68 o -6 4 2 129.77 130.54 6.51 o -3 6 2 187.76 161.90 8.52 o 3 3 2 174.92 197.42 7.28 o -2 6 2 223.73 215.54 7.74 o 2 4 2 226.21 216.16 7.59 o -1 6 2 41.00 38.25 8.36 o 1 5 2 42.10 36.54 8.05 o 0 6 2 49.65 54.49 7.43 o -7 7 2 29.28 27.56 8.98 o -6 7 2 123.64 122.91 8.67 o -7 6 2 120.89 116.10 8.20 o -5 7 2 4413.03 4406.67 12.47 o -7 5 2 4422.61 4353.47 10.42 o -4 7 2 34.01 40.56 8.82 o -7 4 2 34.29 32.04 6.66 o -3 7 2 37.94 26.47 7.74 o 3 4 2 36.40 43.65 7.89 o -2 7 2 4151.41 4094.16 11.40 o 2 5 2 4160.13 3954.68 11.24 o -1 7 2 63.45 56.23 8.05 o 1 6 2 65.86 69.39 8.52 o 0 7 2 68.19 66.09 8.67 o -8 8 2 67.25 69.38 10.07 o -7 8 2 716.03 730.03 9.63 o -8 7 2 719.33 718.94 9.63 o -6 8 2 41.78 53.40 11.61 o -8 6 2 41.47 40.24 8.20 o -5 8 2 76.15 81.42 10.22 o -8 5 2 77.55 80.33 7.58 o -4 8 2 2752.37 2736.67 12.06 o 4 4 2 2729.55 2761.77 9.72 o -3 8 2 38.15 47.38 8.36 o 3 5 2 36.51 47.23 8.52 o -2 8 2 21.70 29.57 9.60 o 2 6 2 22.48 34.06 9.29 o -1 8 2 726.03 746.84 9.47 o 1 7 2 737.67 729.10 9.16 o 0 8 2 119.16 112.07 9.44 o -9 9 2 1.17 -2.94 10.68 < -8 9 2 99.61 106.21 10.06 o -9 8 2 103.82 108.07 10.06 o -7 9 2 82.69 76.49 10.37 o -9 7 2 85.01 85.78 9.44 o -6 9 2 43.47 69.20 10.37 o -9 6 2 51.19 37.92 8.51 o -5 9 2 51.33 58.67 10.99 o -9 5 2 49.55 63.32 8.98 o -4 9 2 54.59 58.05 10.68 o 4 5 2 56.86 63.16 9.44 o -3 9 2 36.82 53.87 9.29 o 3 6 2 41.31 44.12 9.44 o -2 9 2 92.20 84.38 9.29 o 2 7 2 89.64 99.86 9.13 o -1 9 2 98.35 91.82 10.06 o 1 8 2 93.32 101.88 10.06 o 0 9 2 0.58 3.87 10.52 < -10 10 2 106.46 106.50 17.49 o -9 10 2 56.59 54.96 11.92 o -10 9 2 54.28 43.97 11.92 o -8 10 2 1644.25 1586.09 13.39 o -10 8 2 1634.28 1676.37 14.80 o -7 10 2 57.16 50.49 11.92 o -10 7 2 57.55 51.42 9.91 o -6 10 2 75.62 71.39 11.46 o -10 6 2 72.61 66.43 11.46 o -5 10 2 214.50 206.47 13.01 o 5 5 2 209.07 223.68 10.53 o -4 10 2 109.83 121.52 12.38 o 4 6 2 113.29 115.02 10.84 o -3 10 2 123.79 121.19 10.99 o 3 7 2 123.75 105.72 10.99 o -2 10 2 1702.70 1721.98 12.76 o 2 8 2 1695.55 1683.19 12.61 o -1 10 2 64.60 67.03 11.15 o 1 9 2 66.45 80.19 11.92 o -8 11 2 112.25 108.50 13.62 o -11 8 2 114.64 108.66 13.00 o -7 11 2 1033.16 1038.79 14.60 o -11 7 2 1042.39 1072.44 12.89 o -6 11 2 81.27 81.12 13.62 o -11 6 2 80.70 79.57 11.15 o -5 11 2 72.40 60.23 15.64 o 5 6 2 72.39 69.98 11.92 o -4 11 2 1019.30 1011.27 16.00 o 4 7 2 1025.40 1047.40 13.67 o -3 11 2 55.41 57.92 12.70 o 3 8 2 53.16 45.06 13.01 o 0 0 3 49.38 61.64 13.01 o -1 1 3 77.02 57.63 6.82 o 0 1 3 77.92 27.11 6.35 o -2 2 3 50.49 54.03 6.50 o -1 2 3 86.51 82.88 5.73 o 1 1 3 86.99 89.85 7.28 o 0 2 3 38.84 38.41 6.19 o -3 3 3 1653.95 1736.79 7.76 o -2 3 3 1238.01 1198.72 8.99 o -3 2 3 1232.31 1252.23 7.57 o -1 3 3 1758.11 1727.65 8.58 o 1 2 3 1743.01 1736.54 7.96 o 0 3 3 2247.44 2329.89 9.86 o -4 4 3 1283.19 1273.03 8.16 o -3 4 3 855.30 850.90 8.23 o -4 3 3 873.71 842.56 6.05 o -2 4 3 104.13 109.67 7.90 o 2 2 3 104.31 112.92 5.42 o -1 4 3 589.36 570.88 8.27 o 1 3 3 592.08 541.10 6.40 o 0 4 3 1720.90 1656.63 8.26 o -5 5 3 47.96 54.69 6.66 o -4 5 3 661.97 676.80 8.39 o -5 4 3 666.84 690.34 6.37 o -3 5 3 199.46 210.23 7.90 o -5 3 3 203.69 198.44 5.89 o -2 5 3 161.81 173.30 8.06 o 2 3 3 165.82 165.23 6.20 o -1 5 3 658.38 670.53 9.02 o 1 4 3 654.05 663.20 7.93 o 0 5 3 119.58 114.54 7.89 o -6 6 3 142.53 135.29 7.28 o -5 6 3 96.82 86.87 8.05 o -6 5 3 101.21 100.65 7.12 o -4 6 3 777.91 757.47 9.02 o -6 4 3 768.21 780.23 6.53 o -3 6 3 2.48 6.19 8.67 < 3 3 3 2.43 8.05 6.35 < -2 6 3 803.07 759.84 9.17 o 2 4 3 798.99 776.86 8.55 o -1 6 3 95.51 93.07 7.90 o 1 5 3 87.01 95.86 8.05 o 0 6 3 73.19 78.70 7.75 o -7 7 3 1273.02 1257.93 9.04 o -6 7 3 1304.31 1313.56 9.78 o -7 6 3 1315.30 1278.56 8.54 o -5 7 3 607.24 590.59 9.62 o -7 5 3 612.92 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142.96 142.12 7.59 o -5 3 7 144.65 142.89 6.66 o -2 5 7 86.60 90.15 7.90 o 2 3 7 90.17 95.57 6.66 o -1 5 7 41.61 38.55 7.28 o 1 4 7 41.50 42.42 7.43 o 0 5 7 127.89 135.89 7.27 o -6 6 7 10.52 26.16 8.05 o -5 6 7 102.96 107.90 8.82 o -6 5 7 111.11 98.46 7.12 o -4 6 7 372.45 345.91 8.22 o -6 4 7 362.29 373.98 7.13 o -3 6 7 9.40 18.73 7.58 < 3 3 7 9.56 11.92 7.27 < -2 6 7 413.66 408.83 8.37 o 2 4 7 415.32 410.56 7.44 o -1 6 7 75.60 61.79 8.36 o 1 5 7 65.74 80.06 8.05 o 0 6 7 14.97 11.61 8.20 < -7 7 7 716.76 711.39 9.50 o -6 7 7 1070.04 1055.05 9.76 o -7 6 7 1075.70 1076.89 9.30 o -5 7 7 61.99 70.59 8.82 o -7 5 7 62.60 56.04 7.74 o -4 7 7 476.10 475.33 9.01 o -7 4 7 472.55 485.58 8.23 o -3 7 7 772.37 778.26 9.45 o 3 4 7 771.55 768.68 8.37 o -2 7 7 58.05 53.41 9.13 o 2 5 7 56.65 52.64 8.21 o -1 7 7 579.97 573.25 9.49 o 1 6 7 579.20 577.43 9.02 o 0 7 7 1261.37 1239.07 10.85 o -8 8 7 98.13 95.45 10.38 o -7 8 7 16.67 23.68 9.75 < -8 7 7 16.20 19.50 9.91 < -6 8 7 251.50 256.35 10.23 o -8 6 7 244.44 233.08 9.45 o -5 8 7 74.80 83.62 9.91 o -8 5 7 80.11 68.13 8.98 o -4 8 7 4.48 20.89 9.75 < 4 4 7 4.66 6.66 8.98 < -3 8 7 116.75 123.38 9.60 o 3 5 7 116.37 121.52 9.29 o -2 8 7 319.10 333.62 10.22 o 2 6 7 336.95 335.01 10.07 o -1 8 7 29.86 53.71 10.83 o 1 7 7 30.87 30.18 11.61 < 0 8 7 242.32 230.77 13.62 o -6 9 7 6.71 22.44 10.53 < -9 6 7 7.00 9.91 10.22 < -5 9 7 584.22 574.47 11.19 o -9 5 7 592.93 600.81 10.42 o -4 9 7 1049.34 1016.38 11.62 o 4 5 7 1028.35 1036.21 11.31 o -3 9 7 14.74 10.52 11.61 < 3 6 7 14.66 5.57 12.23 < 0 0 8 2127.67 2213.44 13.13 o -1 1 8 26.30 16.25 6.66 < 0 1 8 10.48 5.88 6.35 < -2 2 8 328.69 314.04 7.43 o -1 2 8 1939.38 2025.76 7.50 o 1 1 8 1969.89 1941.30 8.43 o 0 2 8 196.46 189.79 7.75 o -3 3 8 901.78 902.41 7.46 o -2 3 8 157.88 155.57 7.12 o -3 2 8 159.42 152.32 7.43 o -1 3 8 77.37 85.67 6.97 o 1 2 8 76.82 81.33 7.59 o 0 3 8 910.11 938.23 7.61 o -4 4 8 41.21 53.71 7.12 o -3 4 8 217.49 218.48 8.05 o -4 3 8 213.34 213.37 6.97 o -2 4 8 1794.91 1742.62 8.57 o 2 2 8 1772.08 1805.53 7.95 o -1 4 8 144.74 155.87 7.28 o 1 3 8 147.63 143.48 7.13 o 0 4 8 27.16 29.10 7.12 o -5 5 8 18.87 21.05 8.36 < -4 5 8 1221.72 1273.72 8.86 o -5 4 8 1242.80 1230.75 7.46 o -3 5 8 65.94 66.57 8.36 o -5 3 8 64.13 64.25 6.97 o -2 5 8 68.86 93.51 8.21 o 2 3 8 71.70 62.54 7.28 o -1 5 8 1218.79 1261.96 8.87 o 1 4 8 1236.56 1208.25 8.40 o 0 5 8 21.66 21.05 7.89 < -6 6 8 466.89 461.74 8.83 o -5 6 8 158.54 153.07 9.45 o -6 5 8 159.16 160.36 8.06 o -4 6 8 323.91 323.59 8.83 o -6 4 8 325.62 336.75 8.05 o -3 6 8 852.09 844.20 9.01 o 3 3 8 852.72 848.39 8.07 o -2 6 8 182.84 176.25 8.99 o 2 4 8 181.05 186.64 7.75 o -1 6 8 235.34 217.86 8.83 o 1 5 8 233.62 219.71 8.52 o 0 6 8 429.14 426.07 9.30 o -7 7 8 6.12 8.05 10.22 < -6 7 8 39.52 56.05 9.76 o -7 6 8 39.19 55.74 9.14 o -5 7 8 741.80 733.38 10.08 o -7 5 8 723.31 760.94 9.00 o -4 7 8 76.92 76.35 9.60 o -7 4 8 78.66 94.63 8.67 o -3 7 8 137.10 131.42 10.06 o 3 4 8 135.79 142.10 8.67 o -2 7 8 717.52 709.30 10.40 o 2 5 8 701.83 745.87 9.16 o -1 7 8 96.55 109.27 10.37 o 1 6 8 97.87 112.68 9.29 o 0 7 8 3.56 16.72 10.22 < -6 8 8 96.33 95.68 10.84 o -8 6 8 92.68 108.38 10.53 o -5 8 8 28.62 50.62 10.84 o -8 5 8 27.91 33.13 9.75 o -4 8 8 616.74 656.15 11.01 o 4 4 8 633.50 599.92 9.77 o -3 8 8 33.93 42.26 10.53 o 3 5 8 32.92 38.85 9.91 o -2 8 8 93.33 93.51 11.15 o 2 6 8 95.80 89.49 10.68 o 0 0 9 2.59 -8.82 12.69 < -1 1 9 6.45 8.20 6.81 < 0 1 9 2.69 2.32 6.97 < -2 2 9 529.97 526.71 7.89 o -1 2 9 6.12 1.86 6.97 < 1 1 9 6.10 19.04 7.58 < 0 2 9 208.20 203.04 8.23 o -3 3 9 35.00 37.30 7.27 o -2 3 9 309.55 290.34 7.46 o -3 2 9 300.86 290.61 8.54 o -1 3 9 675.27 697.28 7.90 o 1 2 9 696.66 675.92 7.43 o 0 3 9 15.40 16.56 7.89 < -4 4 9 102.81 108.98 8.36 o -3 4 9 330.82 322.90 8.67 o -4 3 9 317.18 325.69 7.90 o -2 4 9 21.12 29.72 8.36 o 2 2 9 21.28 15.63 7.27 < -1 4 9 222.25 228.77 7.75 o 1 3 9 228.85 220.57 8.37 o 0 4 9 66.82 72.16 8.21 o -5 5 9 399.10 408.65 9.45 o -4 5 9 22.70 26.47 8.98 < -5 4 9 22.60 15.79 7.74 < -3 5 9 195.78 208.81 8.99 o -5 3 9 195.16 198.89 7.91 o -2 5 9 339.83 336.14 8.98 o 2 3 9 338.39 343.58 7.90 o -1 5 9 14.65 18.88 8.98 < 1 4 9 14.59 18.42 8.36 < 0 5 9 240.67 238.16 8.99 o -6 6 9 3.53 9.29 9.29 < -5 6 9 277.77 270.50 10.55 o -6 5 9 274.77 283.53 8.53 o -4 6 9 252.10 277.76 9.60 o -6 4 9 257.07 255.15 8.83 o -3 6 9 9.22 19.19 9.75 < 3 3 9 9.06 21.05 8.20 < -2 6 9 157.43 183.61 9.61 o 2 4 9 155.74 172.61 8.83 o -1 6 9 480.57 484.23 10.07 o 1 5 9 482.42 474.01 8.98 o 0 6 9 8.96 7.89 10.83 < -5 7 9 3.49 6.50 11.76 < -7 5 9 3.48 11.45 9.60 < -4 7 9 135.78 147.50 10.68 o -7 4 9 138.45 134.81 9.13 o -3 7 9 57.75 71.55 10.53 o 3 4 9 55.86 69.07 9.76 o -2 7 9 7.15 21.98 10.68 < 2 5 9 7.52 18.42 9.60 < 0 0 10 1808.80 1924.05 14.80 o -1 1 10 367.33 367.80 8.05 o 0 1 10 165.95 158.62 7.60 o -2 2 10 333.69 337.45 9.30 o -1 2 10 1127.02 1061.94 8.70 o 1 1 10 1099.59 1116.42 9.17 o 0 2 10 378.57 394.81 8.06 o -3 3 10 1418.74 1442.44 9.03 o -2 3 10 346.77 346.71 8.98 o -3 2 10 345.76 346.71 8.20 o -1 3 10 139.94 140.78 8.53 o 1 2 10 140.73 156.13 8.22 o 0 3 10 1556.83 1599.90 9.18 o -4 4 10 369.18 371.30 9.44 o -3 4 10 359.56 363.07 10.54 o -4 3 10 361.64 360.13 8.83 o -2 4 10 925.44 952.47 9.94 o 2 2 10 948.24 904.00 8.23 o -1 4 10 349.44 351.95 9.45 o 1 3 10 347.70 334.13 8.68 o 0 4 10 142.19 147.92 9.15 o -5 5 10 121.30 125.86 10.54 o -4 5 10 796.71 775.94 10.24 o -5 4 10 773.39 792.49 9.15 o -3 5 10 281.50 271.55 10.06 o -5 3 10 284.01 282.86 8.67 o -2 5 10 162.43 162.72 9.76 o 2 3 10 161.13 156.52 8.83 o -1 5 10 693.17 658.26 10.55 o 1 4 10 677.08 701.06 10.09 o 0 5 10 315.23 309.86 9.91 o 0 0 11 9.05 19.50 15.01 < -1 1 11 80.08 81.32 8.67 o 0 1 11 167.79 175.84 9.60 o -2 2 11 51.06 65.01 8.82 o -1 2 11 12.96 0.31 9.91 < 1 1 11 13.05 20.43 10.37 < 0 2 11 34.74 51.09 8.82 o -3 3 11 15.32 14.86 11.76 < -2 3 11 78.64 92.93 11.00 o -3 2 11 81.00 84.26 9.91 o -1 3 11 161.24 154.64 10.37 o 1 2 11 157.97 167.02 9.29 o 0 3 11 16.83 12.07 9.60 < 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 1 0.722(2) 1 0 0 0 1 0 0 0 1 2 0.278(2) -1 0 0 0 -1 0 0 0 1