#------------------------------------------------------------------------------ #$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $ #$Revision: 265307 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000111.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_3000111 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 8.5683(12) _cell_length_b 8.5683(12) _cell_length_c 8.4633(13) _cell_measurement_temperature 223 _cell_volume 538.10(13) _diffrn_ambient_temperature 223 _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 0.0428 _diffrn_reflns_av_unetI/netI 0.0191 _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 5097 _diffrn_reflns_theta_full 29.22 _diffrn_reflns_theta_max 29.22 _diffrn_reflns_theta_min 2.41 _exptl_absorpt_coefficient_mu 1.56 _exptl_crystal_density_diffrn 2.4605 _exptl_crystal_F_000 390 _refine_diff_density_max 0.16 _refine_diff_density_min -0.17 _refine_ls_abs_structure_details ' 395 of Friedel pairs used in the refinement' _refine_ls_extinction_coef 900(300) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.25 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_number_constraints 0 _refine_ls_number_parameters 63 _refine_ls_number_reflns 982 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0214 _refine_ls_shift/su_max 0.0046 _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 0.0215 _refine_ls_wR_factor_ref 0.0220 _reflns_number_gt 896 _reflns_number_total 982 _reflns_threshold_expression I>3\s(I) _cod_data_source_file K2Al2B2O7_223K.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 3000111 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 0.30978(10) 0 0 Uani 0.0161(3) 3 1 d . . . K2 K 0.35844(10) 0 0.5 Uani 0.0158(3) 3 1 d . . . Al1 Al 0 0 0.29866(16) Uani 0.0102(3) 2 1 d . . . Al2 Al 0.333333 0.666667 0.18263(15) Uani 0.0083(3) 2 1 d . . . Al3 Al 0.666667 0.333333 0.22243(14) Uani 0.0087(3) 2 1 d . . . O1 O 0.1570(3) 0.2143(3) 0.2257(2) Uani 0.0156(8) 6 1 d . . . O2 O 0.3989(3) 0.5160(3) 0.2520(2) Uani 0.0153(7) 6 1 d . . . O3 O 0.4515(3) 0.2728(2) 0.2938(2) Uani 0.0149(7) 6 1 d . . . O4 O 0 0 0.5 Uani 0.0283(14) 1 1 d . . . O5 O 0.666667 0.333333 0.0194(4) Uani 0.0244(9) 2 1 d . . . B1 B 0.3343(5) 0.3334(5) 0.2579(4) Uani 0.0102(11) 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 0.0155(3) 0.0141(3) 0.0181(4) 0.00706(17) 0.00215(15) 0.0043(3) K2 K 0.0155(3) 0.0156(4) 0.0165(4) 0.00779(18) 0.00220(16) 0.0044(3) Al1 Al 0.0089(4) 0.0089(4) 0.0128(6) 0.00447(19) 0 0 Al2 Al 0.0075(4) 0.0075(4) 0.0099(6) 0.0038(2) 0 0 Al3 Al 0.0076(4) 0.0076(4) 0.0108(6) 0.0038(2) 0 0 O1 O 0.0087(9) 0.0083(10) 0.0262(10) 0.0015(8) -0.0030(7) 0.0034(7) O2 O 0.0111(8) 0.0093(10) 0.0262(9) 0.0056(8) -0.0034(7) 0.0008(7) O3 O 0.0098(10) 0.0111(9) 0.0252(8) 0.0063(8) 0.0023(7) 0.0048(7) O4 O 0.0354(18) 0.0354(18) 0.014(2) 0.0177(9) 0 0 O5 O 0.0293(12) 0.0293(12) 0.0147(13) 0.0147(6) 0 0 B1 B 0.0078(13) 0.0112(15) 0.0113(10) 0.0046(12) 0.0015(7) 0.0010(8) 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_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle Al1 O1 B1 . . . 133.9(2) Al2 O2 B1 . . . 139.3(2) Al3 O3 B1 . . . 132.05(18) Al1 O4 Al1 . . 4_556 180.0(5) Al2 O5 Al3 4_555 . . 180.0(5) 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 O1 Al1 . . 1.7585(19) O1 B1 . . 1.368(4) O2 Al2 . . 1.747(3) O2 B1 . . 1.376(4) O3 Al3 . . 1.754(2) O3 B1 . . 1.375(5) O4 Al1 . . 1.7040(14) O4 Al1 . 4_556 1.7040(14) O5 Al2 . 4_555 1.709(4) O5 Al3 . . 1.719(4) 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 0.02 5.57 10.02 < -1 2 0 1547.93 1481.13 16.90 o 1 1 0 1475.06 1612.64 17.34 o 0 2 0 7.78 14.20 10.16 < -1 3 0 10.13 8.91 8.49 < 1 2 0 10.22 11.55 8.63 < -2 4 0 8461.87 8767.54 23.18 o 2 2 0 8523.08 8461.03 22.87 o -1 4 0 10.58 14.75 6.96 < 1 3 0 10.52 15.17 7.24 < 0 4 0 18.20 20.18 7.52 < -2 5 0 17.69 22.69 7.38 o 2 3 0 17.42 24.64 7.24 o -1 5 0 2860.45 2783.67 10.24 o 1 4 0 2781.04 2881.89 10.25 o 0 5 0 51.65 46.91 7.38 o -3 6 0 14775.30 14446.30 32.36 o 3 3 0 14793.80 14086.70 30.91 o -2 6 0 37.17 42.04 7.24 o 2 4 0 36.91 45.94 7.24 o -1 6 0 14.96 19.63 7.38 < 1 5 0 14.83 14.62 7.79 < 0 6 0 7215.22 6982.89 12.87 o -3 7 0 34.51 39.53 7.66 o 3 4 0 35.14 37.31 7.24 o -2 7 0 479.94 533.40 8.36 o 2 5 0 508.15 465.06 8.08 o -1 7 0 40.01 34.38 7.93 o 1 6 0 40.22 37.58 7.66 o 0 7 0 51.91 69.32 7.93 o -4 8 0 61.89 48.02 13.22 o 4 4 0 53.49 74.34 13.09 o -3 8 0 47.97 50.81 8.63 o 3 5 0 48.06 51.50 8.21 o -2 8 0 60.37 59.30 8.21 o 2 6 0 60.05 52.62 8.07 o -1 8 0 669.67 664.38 9.06 o 1 7 0 655.75 681.84 9.06 o 0 8 0 32.02 36.05 8.77 o -4 9 0 52.69 50.95 9.47 o 4 5 0 52.33 54.15 8.91 o -3 9 0 3090.66 3137.29 11.75 o 3 6 0 3082.22 3005.48 10.91 o -2 9 0 65.09 60.97 9.05 o 2 7 0 65.32 66.54 9.05 o -1 9 0 48.18 37.86 9.05 o 1 8 0 48.66 45.80 9.33 o 0 9 0 1445.55 1446.14 10.60 o -5 10 0 565.26 593.87 14.49 o 5 5 0 571.27 541.90 14.63 o -4 10 0 40.45 38.00 11.14 o 4 6 0 40.10 37.03 9.47 o -3 10 0 37.25 38.97 10.86 o 3 7 0 37.35 35.77 10.86 o -2 10 0 756.40 771.28 11.01 o 2 8 0 773.42 757.16 11.29 o -1 10 0 80.26 78.51 10.58 o 1 9 0 80.31 63.76 10.30 o 0 10 0 52.34 55.68 11.00 o -5 11 0 34.21 47.19 12.39 o 5 6 0 34.39 32.01 10.44 o -4 11 0 571.42 521.80 11.84 o 4 7 0 559.43 586.73 12.12 o -3 11 0 49.18 52.76 11.41 o 3 8 0 49.10 59.16 11.83 o -2 11 0 61.59 66.68 11.97 o 2 9 0 61.63 66.54 14.20 o 0 0 1 49.19 72.58 15.74 o -1 1 1 133.68 153.33 8.37 o 0 1 1 186.77 210.68 9.06 o -2 2 1 1548.10 1633.27 9.97 o -1 2 1 172.46 194.27 8.64 o 1 1 1 172.51 190.23 8.36 o 0 2 1 1441.45 1476.24 11.39 o -3 3 1 3147.61 3429.39 11.10 o -2 3 1 1085.28 1166.35 9.53 o -3 2 1 1095.73 1112.73 8.69 o -1 3 1 1288.93 1389.86 9.37 o 1 2 1 1306.29 1336.66 10.35 o 0 3 1 4284.86 4742.86 12.66 o -4 4 1 29.22 28.26 6.68 o -3 4 1 397.46 383.88 7.53 o -4 3 1 387.38 415.00 6.83 o -2 4 1 90.33 98.72 6.82 o 2 2 1 90.35 103.04 6.96 o -1 4 1 401.88 387.07 7.81 o 1 3 1 393.79 406.20 7.53 o 0 4 1 11.59 13.09 7.10 < -5 5 1 1250.25 1252.78 8.93 o -4 5 1 1175.77 1241.24 9.21 o -5 4 1 1179.08 1227.58 7.96 o -3 5 1 1140.37 1137.92 8.24 o -5 3 1 1134.69 1130.43 8.10 o -2 5 1 1174.84 1158.18 8.10 o 2 3 1 1168.22 1144.41 8.10 o -1 5 1 1097.75 1148.33 8.80 o 1 4 1 1094.07 1132.54 8.80 o 0 5 1 1071.02 1064.42 7.96 o -6 6 1 217.95 201.00 9.33 o -5 6 1 784.97 791.55 10.74 o -6 5 1 787.36 786.08 7.95 o -4 6 1 460.95 483.95 8.78 o -6 4 1 470.33 450.90 7.25 o -3 6 1 37.35 39.95 7.52 o 3 3 1 37.61 58.60 7.52 o -2 6 1 451.31 476.31 7.66 o 2 4 1 460.05 436.44 7.66 o -1 6 1 844.84 843.15 7.95 o 1 5 1 852.26 807.02 9.48 o 0 6 1 98.89 95.27 7.66 o -7 7 1 60.71 59.44 8.21 o -6 7 1 227.99 227.41 8.08 o -7 6 1 218.90 230.34 8.36 o -5 7 1 824.87 818.10 8.64 o -7 5 1 821.88 817.54 7.67 o -4 7 1 120.20 125.58 8.49 o -7 4 1 119.81 118.20 7.94 o -3 7 1 119.98 108.04 7.66 o 3 4 1 116.68 111.52 7.80 o -2 7 1 754.78 740.41 8.37 o 2 5 1 757.83 723.12 8.37 o -1 7 1 252.51 232.26 7.52 o 1 6 1 249.05 269.58 7.66 o 0 7 1 64.16 67.37 7.66 o -8 8 1 624.40 618.29 9.33 o -7 8 1 198.94 199.46 8.64 o -8 7 1 199.97 189.71 8.22 o -6 8 1 616.38 611.79 9.06 o -8 6 1 614.59 627.56 8.36 o -5 8 1 874.17 874.56 9.90 o -8 5 1 872.93 864.12 8.23 o -4 8 1 64.74 65.43 8.07 o 4 4 1 64.39 52.62 8.21 o -3 8 1 892.98 894.44 8.92 o 3 5 1 888.71 860.57 8.64 o -2 8 1 674.89 679.24 8.64 o 2 6 1 665.84 682.17 9.75 o -1 8 1 341.43 333.56 8.49 o 1 7 1 339.80 345.25 8.07 o 0 8 1 592.72 583.80 8.78 o -9 9 1 35.67 54.01 10.02 o -8 9 1 428.95 444.29 10.03 o -9 8 1 434.42 424.79 9.47 o -7 9 1 344.64 360.38 9.33 o -9 7 1 350.48 355.92 10.03 o -6 9 1 205.85 202.12 9.33 o -9 6 1 206.11 191.54 8.49 o -5 9 1 310.77 321.45 9.61 o -9 5 1 313.58 305.01 9.61 o -4 9 1 346.41 366.94 9.33 o 4 5 1 357.01 349.39 9.19 o -3 9 1 115.29 115.02 9.61 o 3 6 1 115.97 123.79 9.05 o -2 9 1 307.56 334.67 9.19 o 2 7 1 311.09 300.12 9.33 o -1 9 1 418.33 405.31 9.47 o 1 8 1 423.80 416.73 9.05 o 0 9 1 83.72 91.31 9.46 o -10 10 1 78.52 86.31 11.83 o -9 10 1 133.39 127.67 10.72 o -10 9 1 130.77 135.04 10.16 o -8 10 1 93.81 107.89 10.58 o -10 8 1 96.20 102.74 10.30 o -7 10 1 170.01 157.73 10.44 o -10 7 1 167.64 168.31 10.16 o -6 10 1 167.58 147.71 10.72 o -10 6 1 161.35 169.98 10.16 o -5 10 1 2.97 12.81 10.58 < 5 5 1 2.66 -2.51 9.88 < -4 10 1 145.36 144.93 10.58 o 4 6 1 144.94 153.01 9.89 o -3 10 1 132.04 132.27 9.89 o 3 7 1 131.02 129.76 10.16 o -2 10 1 93.86 98.56 9.61 o 2 8 1 91.50 104.54 9.88 o -1 10 1 153.50 147.56 10.44 o 1 9 1 150.49 162.74 10.86 o 0 10 1 79.20 73.50 11.55 o -8 11 1 299.24 298.82 13.23 o -11 8 1 298.32 301.61 12.39 o -7 11 1 77.83 72.52 11.97 o -11 7 1 76.82 71.13 11.97 o -6 11 1 379.67 357.90 11.84 o -11 6 1 378.49 406.23 10.31 o -5 11 1 375.91 363.61 13.79 o 5 6 1 372.74 399.41 11.98 o -4 11 1 33.54 30.77 11.69 < 4 7 1 34.02 32.30 11.69 < -3 11 1 297.27 312.19 11.70 o 3 8 1 297.64 273.62 12.11 o 0 0 2 5162.26 5573.98 24.36 o -1 1 2 238.00 250.12 7.53 o 0 1 2 235.85 243.15 8.50 o -2 2 2 32.27 31.46 7.24 o 0 2 2 26.47 37.59 6.68 o -3 3 2 3639.10 3824.62 9.99 o -2 3 2 93.23 96.20 7.94 o -3 2 2 91.63 100.38 5.57 o -1 3 2 72.11 79.10 7.66 o 1 2 2 72.82 73.11 6.54 o 0 3 2 3157.77 3240.26 10.60 o -4 4 2 51.56 53.47 6.27 o -3 4 2 58.25 60.55 6.82 o -4 3 2 60.02 58.19 5.57 o -2 4 2 1964.04 1684.35 9.25 o 2 2 2 1934.43 1803.05 7.43 o -1 4 2 37.50 36.20 6.82 o 1 3 2 36.30 35.92 6.82 o 0 4 2 96.31 93.68 7.52 o -5 5 2 102.05 103.14 6.54 o -4 5 2 5163.91 5130.80 11.59 o -5 4 2 5200.38 5085.87 10.03 o -3 5 2 55.63 52.78 7.24 o -5 3 2 54.68 57.37 6.13 o -2 5 2 119.23 122.91 6.96 o 2 3 2 119.63 113.86 6.96 o -1 5 2 5374.49 5369.67 11.99 o 1 4 2 5396.41 5239.61 11.99 o 0 5 2 48.33 41.63 6.13 o -6 6 2 1.32 -0.28 7.10 < -5 6 2 77.55 73.08 7.24 o -6 5 2 77.40 72.10 6.54 o -4 6 2 112.06 102.36 8.08 o -6 4 2 110.66 111.28 6.27 o -3 6 2 237.05 216.83 7.80 o 3 3 2 225.12 244.14 7.10 o -2 6 2 195.62 197.54 7.10 o 2 4 2 198.05 189.32 7.38 o -1 6 2 40.08 45.25 7.80 o 1 5 2 40.93 45.80 7.94 o 0 6 2 2.66 5.43 7.24 < -7 7 2 26.53 26.45 8.63 o -6 7 2 112.17 112.33 8.07 o -7 6 2 109.65 110.24 7.52 o -5 7 2 3713.98 3678.48 11.35 o -7 5 2 3722.44 3653.69 9.81 o -4 7 2 27.47 28.81 8.35 o -7 4 2 27.79 30.62 6.54 o -3 7 2 30.59 31.04 8.07 o 3 4 2 29.28 32.15 7.52 o -2 7 2 3453.40 3436.29 10.66 o 2 5 2 3460.98 3306.13 10.38 o -1 7 2 57.18 69.61 7.52 o 1 6 2 59.49 59.73 7.52 o 0 7 2 60.34 52.75 7.93 o -8 8 2 51.31 39.82 9.05 o -7 8 2 515.38 528.56 9.33 o -8 7 2 517.98 530.91 8.92 o -6 8 2 42.58 43.43 10.30 o -8 6 2 42.45 44.82 7.66 o -5 8 2 81.56 83.93 9.33 o -8 5 2 83.11 74.47 7.10 o -4 8 2 2070.70 2061.98 10.90 o 4 4 2 2053.15 2088.54 8.94 o -3 8 2 41.75 39.40 7.94 o 3 5 2 40.12 40.37 8.07 o -2 8 2 23.75 34.52 7.80 o 2 6 2 24.30 34.80 9.05 o -1 8 2 523.41 544.69 8.64 o 1 7 2 531.75 526.02 8.78 o 0 8 2 90.41 91.03 8.21 o -9 9 2 9.47 24.92 9.74 < -8 9 2 93.53 89.65 9.33 o -9 8 2 97.02 92.57 9.61 o -7 9 2 61.63 69.18 9.47 o -9 7 2 63.55 70.58 8.77 o -6 9 2 70.45 78.37 10.44 o -9 6 2 76.04 75.31 8.21 o -5 9 2 49.17 43.29 10.30 o -9 5 2 47.59 54.15 9.47 o -4 9 2 48.41 52.62 10.02 o 4 5 2 50.16 54.57 8.63 o -3 9 2 62.19 68.77 8.91 o 3 6 2 65.25 65.84 8.77 o -2 9 2 72.03 70.85 8.91 o 2 7 2 69.76 60.83 8.91 o -1 9 2 84.52 85.20 9.33 o 1 8 2 80.35 73.64 8.91 o 0 9 2 15.18 38.42 10.02 o -10 10 2 67.12 66.12 16.70 o -9 10 2 44.35 45.52 10.86 o -10 9 2 42.85 41.76 10.58 o -8 10 2 1186.69 1134.98 11.99 o -10 8 2 1180.20 1209.74 13.53 o -7 10 2 44.19 41.21 10.72 o -10 7 2 44.32 46.64 9.19 o -6 10 2 55.36 57.49 10.86 o -10 6 2 52.66 60.70 10.86 o -5 10 2 145.84 132.67 11.97 o 5 5 2 140.84 149.24 9.47 o -4 10 2 83.44 74.19 11.27 o 4 6 2 86.63 86.72 10.30 o -3 10 2 95.20 82.54 10.02 o 3 7 2 95.41 86.58 9.74 o -2 10 2 1220.75 1221.85 11.01 o 2 8 2 1216.77 1232.47 10.87 o -1 10 2 46.68 41.06 10.58 o 1 9 2 48.25 54.70 10.86 o 0 10 2 43.56 42.87 16.01 < -8 11 2 93.22 82.40 12.67 o -11 8 2 94.83 90.34 11.97 o -7 11 2 738.42 755.98 12.40 o -11 7 2 744.09 763.22 11.84 o -6 11 2 60.88 61.25 13.08 o -11 6 2 60.15 59.85 10.30 o -5 11 2 50.71 51.78 13.92 o 5 6 2 50.94 46.49 10.86 o -4 11 2 720.04 734.71 15.05 o 4 7 2 723.95 732.47 13.24 o -3 11 2 44.25 46.08 13.64 o 3 8 2 42.62 34.25 11.42 o 0 0 3 39.58 37.73 10.16 o -1 1 3 95.95 75.62 5.71 o 0 1 3 104.86 71.30 6.27 o -2 2 3 51.67 52.76 5.99 o -1 2 3 83.73 78.81 5.43 o 1 1 3 84.15 82.99 6.54 o 0 2 3 42.58 36.89 5.99 o -3 3 3 1490.15 1566.03 7.58 o -2 3 3 1202.52 1172.99 8.55 o -3 2 3 1196.86 1220.24 7.29 o -1 3 3 1716.11 1700.84 8.52 o 1 2 3 1700.21 1700.40 7.68 o 0 3 3 2093.93 2150.31 9.08 o -4 4 3 1268.64 1252.36 7.98 o -3 4 3 896.73 896.74 8.36 o -4 3 3 915.61 887.64 5.85 o -2 4 3 103.87 105.54 7.38 o 2 2 3 104.12 98.44 5.29 o -1 4 3 616.69 599.26 8.24 o 1 3 3 619.22 588.87 6.42 o 0 4 3 1699.44 1638.76 8.23 o -5 5 3 43.88 52.07 6.40 o -4 5 3 607.62 627.96 8.22 o -5 4 3 611.68 631.87 6.41 o -3 5 3 183.18 201.07 7.80 o -5 3 3 186.75 178.36 5.71 o -2 5 3 155.17 161.82 7.94 o 2 3 3 160.53 161.96 5.85 o -1 5 3 594.78 605.72 8.64 o 1 4 3 591.15 605.02 7.53 o 0 5 3 109.08 103.97 7.52 o -6 6 3 127.82 131.82 6.82 o -5 6 3 96.34 100.10 7.94 o -6 5 3 100.44 103.44 6.54 o -4 6 3 758.16 734.75 8.23 o -6 4 3 747.64 756.66 6.27 o -3 6 3 5.43 21.85 7.66 < 3 3 3 5.34 18.65 5.85 o -2 6 3 760.15 756.34 8.78 o 2 4 3 756.36 751.07 8.23 o -1 6 3 102.23 104.14 7.38 o 1 5 3 93.74 115.13 7.52 o 0 6 3 61.25 67.11 7.52 o -7 7 3 1111.09 1111.86 8.51 o -6 7 3 1101.98 1105.22 9.06 o -7 6 3 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7.52 o -1 7 7 414.96 407.98 8.92 o 1 6 7 414.42 408.53 8.50 o 0 7 7 945.78 915.49 9.47 o -8 8 7 80.76 79.78 9.33 o -7 8 7 11.96 11.27 8.77 < -8 7 7 11.73 16.98 8.91 < -6 8 7 167.42 165.15 9.47 o -8 6 7 162.08 168.62 8.77 o -5 8 7 74.79 87.15 8.63 o -8 5 7 80.40 73.78 7.93 o -4 8 7 3.27 9.74 9.05 < 4 4 7 3.32 5.01 8.21 < -3 8 7 94.01 93.54 8.77 o 3 5 7 92.85 87.98 8.63 o -2 8 7 227.48 230.81 9.47 o 2 6 7 241.02 218.42 9.19 o -1 8 7 22.44 25.61 10.58 < 1 7 7 22.94 26.31 10.72 < 0 8 7 170.74 154.92 13.22 o -6 9 7 4.57 6.54 9.60 < -9 6 7 4.68 2.37 9.33 < -5 9 7 376.50 374.71 10.17 o -9 5 7 382.64 374.16 9.62 o -4 9 7 676.65 646.01 10.16 o 4 5 7 661.39 660.21 10.30 o -3 9 7 10.93 16.29 9.88 < 3 6 7 11.00 8.35 11.41 < 0 0 8 1579.02 1607.13 12.70 o -1 1 8 26.19 30.06 5.99 o 0 1 8 10.29 10.86 5.85 < -2 2 8 253.62 237.51 6.96 o -1 2 8 1541.45 1603.09 7.40 o 1 1 8 1566.77 1549.47 7.82 o 0 2 8 175.51 174.36 6.55 o -3 3 8 604.85 625.19 6.83 o -2 3 8 139.81 135.85 6.40 o -3 2 8 141.56 137.38 7.10 o -1 3 8 59.05 66.83 6.40 o 1 2 8 58.41 72.26 6.54 o 0 3 8 614.46 647.60 6.97 o -4 4 8 31.67 38.14 6.54 o -3 4 8 147.63 137.54 7.10 o -4 3 8 144.21 132.11 6.68 o -2 4 8 1346.78 1314.97 8.23 o 2 2 8 1328.44 1345.61 7.39 o -1 4 8 111.50 114.86 6.82 o 1 3 8 113.66 125.58 6.96 o 0 4 8 16.68 21.71 6.68 o -5 5 8 33.24 34.52 8.21 o -4 5 8 892.93 935.38 8.50 o -5 4 8 908.95 919.73 7.11 o -3 5 8 65.45 70.58 7.52 o -5 3 8 63.65 68.49 6.40 o -2 5 8 59.97 70.44 7.66 o 2 3 8 62.50 68.91 6.68 o -1 5 8 879.14 933.62 8.50 o 1 4 8 893.27 884.93 7.67 o 0 5 8 35.61 40.23 7.24 o -6 6 8 242.09 240.87 7.94 o -5 6 8 135.36 129.76 8.49 o -6 5 8 136.07 132.26 7.24 o -4 6 8 224.42 231.36 8.21 o -6 4 8 225.66 223.70 7.24 o -3 6 8 517.73 518.88 8.22 o 3 3 8 518.15 505.37 7.38 o -2 6 8 138.67 143.01 8.22 o 2 4 8 137.49 142.59 7.10 o -1 6 8 155.70 152.58 8.35 o 1 5 8 154.99 156.76 7.38 o 0 6 8 216.45 214.85 8.63 o -7 7 8 5.52 5.15 9.05 < -6 7 8 29.97 39.95 9.33 o -7 6 8 29.50 30.35 8.63 o -5 7 8 503.98 491.65 9.61 o -7 5 8 490.63 520.37 7.80 o -4 7 8 55.12 66.13 8.49 o -7 4 8 56.66 55.69 7.66 o -3 7 8 102.59 91.73 8.49 o 3 4 8 100.98 99.80 8.21 o -2 7 8 488.00 477.89 9.05 o 2 5 8 476.64 516.49 8.22 o -1 7 8 76.11 80.73 8.77 o 1 6 8 77.12 78.78 8.77 o 0 7 8 3.64 9.74 9.46 < -6 8 8 87.29 83.52 10.02 o -8 6 8 83.88 75.86 9.33 o -5 8 8 28.95 34.52 9.47 o -8 5 8 28.66 34.66 8.63 o -4 8 8 404.01 412.93 9.89 o 4 4 8 415.73 398.16 9.05 o -3 8 8 40.93 56.79 9.74 o 3 5 8 39.77 41.90 9.05 o -2 8 8 73.61 79.35 9.74 o 2 6 8 75.70 69.74 9.61 o 0 0 9 3.64 12.39 10.30 < -1 1 9 6.60 16.29 6.26 < 0 1 9 2.71 4.73 6.68 < -2 2 9 364.51 369.27 7.66 o -1 2 9 4.46 10.72 6.54 < 1 1 9 4.53 8.91 7.38 < 0 2 9 143.29 158.66 7.38 o -3 3 9 26.63 25.33 7.24 o -2 3 9 205.45 205.08 6.83 o -3 2 9 199.53 201.73 7.80 o -1 3 9 436.35 444.33 7.24 o 1 2 9 451.33 427.76 7.10 o 0 3 9 11.42 4.04 6.82 < -4 4 9 66.41 67.23 7.24 o -3 4 9 219.11 208.69 8.21 o -4 3 9 209.71 225.81 7.52 o -2 4 9 10.02 5.71 7.93 < 2 2 9 10.03 12.39 6.82 < -1 4 9 162.65 156.23 7.10 o 1 3 9 167.29 154.56 7.10 o 0 4 9 35.48 40.93 7.66 o -5 5 9 253.22 252.25 9.19 o -4 5 9 15.11 10.72 8.63 < -5 4 9 15.20 10.16 6.96 < -3 5 9 140.73 145.52 8.22 o -5 3 9 140.66 140.51 7.24 o -2 5 9 255.76 247.50 8.63 o 2 3 9 254.07 258.78 6.96 o -1 5 9 9.57 21.16 8.49 < 1 4 9 9.58 10.16 7.38 < 0 5 9 166.48 162.64 7.94 o -6 6 9 2.69 9.88 8.91 < -5 6 9 183.31 182.02 9.05 o -6 5 9 180.77 184.38 7.80 o -4 6 9 167.96 175.40 9.05 o -6 4 9 171.75 179.85 7.93 o -3 6 9 7.21 11.41 8.63 < 3 3 9 7.08 12.67 7.66 < -2 6 9 108.68 117.09 8.91 o 2 4 9 107.13 100.66 8.08 o -1 6 9 305.36 308.07 9.74 o 1 5 9 306.94 300.83 7.80 o 0 6 9 6.78 20.46 9.19 < -5 7 9 1.49 10.16 9.74 < -7 5 9 1.43 2.64 9.46 < -4 7 9 90.13 106.90 9.33 o -7 4 9 91.76 88.80 8.49 o -3 7 9 37.81 55.27 10.02 o 3 4 9 37.09 35.50 8.49 o -2 7 9 3.06 11.55 9.60 < 2 5 9 3.26 1.11 9.33 < 0 0 10 1241.23 1322.36 14.36 o -1 1 10 274.87 287.45 7.38 o 0 1 10 136.60 143.16 7.52 o -2 2 10 224.69 223.78 7.80 o -1 2 10 759.03 711.59 7.52 o 1 1 10 739.78 752.75 8.22 o 0 2 10 283.02 280.54 7.24 o -3 3 10 944.92 980.54 8.36 o -2 3 10 255.79 262.80 8.63 o -3 2 10 254.61 244.70 7.66 o -1 3 10 109.86 115.58 7.52 o 1 2 10 110.43 118.65 7.66 o 0 3 10 1017.67 1031.18 8.36 o -4 4 10 279.54 264.60 9.05 o -3 4 10 257.64 257.04 8.63 o -4 3 10 259.44 253.14 8.35 o -2 4 10 590.63 610.87 9.19 o 2 2 10 605.76 585.35 7.66 o -1 4 10 264.82 262.74 9.05 o 1 3 10 263.65 264.27 8.22 o 0 4 10 110.60 108.07 7.94 o -5 5 10 82.09 85.22 9.47 o -4 5 10 480.99 459.00 10.03 o -5 4 10 466.56 479.07 8.22 o -3 5 10 177.30 193.90 9.19 o -5 3 10 179.51 180.68 7.80 o -2 5 10 98.27 96.07 9.33 o 2 3 10 97.13 92.31 7.66 o -1 5 10 424.99 391.80 9.33 o 1 4 10 414.46 417.17 8.64 o 0 5 10 212.15 197.51 8.91 o 0 0 11 6.44 5.71 14.75 < -1 1 11 48.06 51.37 8.91 o 0 1 11 98.84 101.75 8.49 o -2 2 11 47.66 50.53 8.63 o -1 2 11 8.74 10.02 8.77 < 1 1 11 8.68 14.34 8.49 < 0 2 11 29.86 31.46 8.21 o -3 3 11 4.94 8.07 8.49 < -2 3 11 44.70 43.43 9.05 o -3 2 11 45.46 45.94 7.94 o -1 3 11 91.09 84.35 8.77 o 1 2 11 89.87 94.37 8.77 o 0 3 11 4.74 10.44 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