#------------------------------------------------------------------------------ #$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $ #$Revision: 265307 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000109.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_3000109 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 8.5592(12) _cell_length_b 8.5592(12) _cell_length_c 8.4485(13) _cell_measurement_temperature 123 _cell_volume 536.01(13) _diffrn_ambient_temperature 123 _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 0.0475 _diffrn_reflns_av_unetI/netI 0.0199 _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 5022 _diffrn_reflns_theta_full 29.11 _diffrn_reflns_theta_max 29.11 _diffrn_reflns_theta_min 2.41 _exptl_absorpt_coefficient_mu 1.566 _exptl_crystal_density_diffrn 2.47 _exptl_crystal_F_000 390 _refine_diff_density_max 0.23 _refine_diff_density_min -0.20 _refine_ls_abs_structure_details ' 388 of Friedel pairs used in the refinement' _refine_ls_extinction_coef 1000(300) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.37 _refine_ls_goodness_of_fit_ref 1.34 _refine_ls_number_constraints 0 _refine_ls_number_parameters 63 _refine_ls_number_reflns 962 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0228 _refine_ls_shift/su_max 0.0039 _refine_ls_shift/su_mean 0.0007 _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 0.0234 _refine_ls_wR_factor_ref 0.0241 _reflns_number_gt 872 _reflns_number_total 962 _reflns_threshold_expression I>3\s(I) _cod_data_source_file K2Al2B2O7_123K.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 3000109 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 0.31102(12) 0 0 Uani 0.0097(3) 3 1 d . . . K2 K 0.35750(11) 0 0.5 Uani 0.0095(3) 3 1 d . . . Al1 Al 0 0 0.29786(19) Uani 0.0069(4) 2 1 d . . . Al2 Al 0.333333 0.666667 0.18327(18) Uani 0.0053(4) 2 1 d . . . Al3 Al 0.666667 0.333333 0.22292(17) Uani 0.0048(4) 2 1 d . . . O1 O 0.1568(3) 0.2145(3) 0.2249(2) Uani 0.0100(9) 6 1 d . . . O2 O 0.4010(3) 0.5168(3) 0.2523(2) Uani 0.0091(8) 6 1 d . . . O3 O 0.4511(3) 0.2719(3) 0.2944(2) Uani 0.0096(8) 6 1 d . . . O4 O 0 0 0.5 Uani 0.0175(14) 1 1 d . . . O5 O 0.666667 0.333333 0.0205(4) Uani 0.0149(9) 2 1 d . . . B1 B 0.3356(6) 0.3339(6) 0.2577(5) Uani 0.0075(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 0.0095(3) 0.0079(4) 0.0112(5) 0.00393(19) 0.00125(16) 0.0025(3) K2 K 0.0096(3) 0.0085(4) 0.0099(5) 0.0043(2) 0.00129(17) 0.0026(3) Al1 Al 0.0063(5) 0.0063(5) 0.0081(7) 0.0031(2) 0 0 Al2 Al 0.0048(5) 0.0048(5) 0.0063(7) 0.0024(2) 0 0 Al3 Al 0.0042(5) 0.0042(5) 0.0059(7) 0.0021(2) 0 0 O1 O 0.0065(10) 0.0062(12) 0.0160(11) 0.0021(9) -0.0015(8) 0.0020(8) O2 O 0.0069(9) 0.0056(11) 0.0149(9) 0.0032(9) -0.0014(7) 0.0011(7) O3 O 0.0071(11) 0.0085(10) 0.0140(9) 0.0047(9) 0.0003(8) 0.0018(7) O4 O 0.0226(18) 0.0226(18) 0.007(2) 0.0113(9) 0 0 O5 O 0.0175(12) 0.0175(12) 0.0098(14) 0.0088(6) 0 0 B1 B 0.0075(16) 0.0095(18) 0.0062(12) 0.0048(15) 0.0016(9) 0.0012(10) 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 . . . 133.6(3) Al2 O2 B1 . . . 138.6(3) Al3 O3 B1 . . . 131.4(2) 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 . . 1.757(2) O1 B1 . . 1.378(4) O2 Al2 . . 1.751(3) O2 B1 . . 1.374(5) O3 Al3 . . 1.754(3) O3 B1 . . 1.371(6) O4 Al1 . . 1.7078(17) O4 Al1 . 4_556 1.7078(17) O5 Al2 . 4_555 1.722(4) O5 Al3 . . 1.710(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 0.09 10.75 12.77 < -1 2 0 1590.74 1549.55 19.90 o 1 1 0 1516.88 1671.60 20.25 o 0 2 0 11.72 22.28 12.15 < -1 3 0 10.88 13.71 10.59 < 1 2 0 10.96 12.78 10.91 < -2 4 0 8764.51 9227.25 31.93 o 2 2 0 8830.12 8724.44 24.78 o -1 4 0 8.11 18.54 8.57 < 1 3 0 8.08 5.92 8.88 < 0 4 0 16.93 10.59 8.41 < -2 5 0 17.09 11.84 9.19 < 2 3 0 16.78 12.00 9.50 < -1 5 0 3108.02 2969.52 11.49 o 1 4 0 3020.88 3115.56 12.12 o 0 5 0 55.85 67.63 9.35 o -3 6 0 16592.70 16312.80 35.44 o 3 3 0 16611.50 16329.50 35.11 o -2 6 0 41.83 45.03 8.88 o 2 4 0 41.50 40.51 9.19 o -1 6 0 12.83 9.66 9.35 < 1 5 0 12.64 16.98 9.66 < 0 6 0 8114.90 7897.48 14.62 o -3 7 0 35.66 37.08 9.35 o 3 4 0 36.40 26.33 9.97 < -2 7 0 513.98 590.00 10.14 o 2 5 0 547.79 496.31 10.14 o -1 7 0 43.75 34.90 10.13 o 1 6 0 44.02 42.22 9.97 o 0 7 0 51.33 46.12 10.28 o -4 8 0 66.02 65.60 15.11 o 4 4 0 55.76 88.19 17.45 o -3 8 0 60.45 59.68 11.06 o 3 5 0 60.69 62.32 10.28 o -2 8 0 69.47 65.13 10.91 o 2 6 0 69.11 58.90 10.75 o -1 8 0 924.74 896.73 11.24 o 1 7 0 905.21 928.64 11.55 o 0 8 0 36.02 52.04 11.22 o -4 9 0 65.12 53.60 12.15 o 4 5 0 64.58 55.16 12.46 o -3 9 0 3945.97 3925.78 14.59 o 3 6 0 3935.45 3860.20 13.18 o -2 9 0 72.63 77.28 11.53 o 2 7 0 72.73 73.70 11.37 o -1 9 0 61.78 57.18 12.00 o 1 8 0 62.43 60.45 12.00 o 0 9 0 2021.60 2070.99 13.91 o -5 10 0 795.98 830.59 18.72 o 5 5 0 805.32 808.09 18.88 o -4 10 0 42.44 57.80 14.33 o 4 6 0 42.11 59.67 12.62 o -3 10 0 45.39 67.62 13.24 o 3 7 0 45.53 58.74 14.02 o -2 10 0 903.09 942.12 13.57 o 2 8 0 927.92 888.37 13.89 o -1 10 0 118.15 112.97 14.18 o 1 9 0 118.44 88.04 13.87 o 0 10 0 69.93 73.70 14.80 o -5 11 0 43.51 60.30 15.58 o 5 6 0 43.68 36.15 13.40 < -4 11 0 689.92 624.76 16.22 o 4 7 0 671.89 703.09 16.38 o -3 11 0 76.39 65.13 16.05 o 3 8 0 76.25 55.78 15.27 o 2 9 0 82.80 47.68 28.67 < 0 0 1 48.50 75.63 19.02 o -1 1 1 134.76 146.70 10.47 o 0 1 1 195.00 211.35 10.92 o -2 2 1 1521.76 1620.53 11.49 o -1 2 1 174.60 197.21 10.30 o 1 1 1 174.65 196.27 9.99 o 0 2 1 1415.72 1470.55 13.24 o -3 3 1 3301.70 3613.34 12.16 o -2 3 1 1082.80 1178.93 11.15 o -3 2 1 1093.16 1137.23 10.05 o -1 3 1 1306.48 1346.49 10.81 o 1 2 1 1323.79 1347.53 11.90 o 0 3 1 4493.32 4972.31 14.04 o -4 4 1 25.76 31.00 8.41 o -3 4 1 395.43 389.66 9.52 o -4 3 1 385.19 410.92 8.27 o -2 4 1 92.42 103.96 8.42 o 2 2 1 92.46 101.93 8.57 o -1 4 1 403.49 393.06 9.36 o 1 3 1 395.14 403.55 9.21 o 0 4 1 12.32 4.36 8.73 < -5 5 1 1393.76 1389.84 10.62 o -4 5 1 1245.88 1311.82 10.63 o -5 4 1 1249.16 1312.62 9.54 o -3 5 1 1174.68 1165.58 9.54 o -5 3 1 1168.20 1156.25 9.70 o -2 5 1 1190.66 1196.87 9.70 o 2 3 1 1184.35 1179.41 9.85 o -1 5 1 1162.15 1227.57 10.33 o 1 4 1 1158.44 1191.73 10.48 o 0 5 1 1142.64 1154.29 10.02 o -6 6 1 256.42 232.46 11.84 o -5 6 1 846.60 858.30 10.15 o -6 5 1 849.60 842.96 9.84 o -4 6 1 494.21 528.22 10.61 o -6 4 1 504.33 488.57 8.89 o -3 6 1 41.22 51.42 9.04 o 3 3 1 41.50 45.96 9.35 o -2 6 1 475.18 502.23 9.36 o 2 4 1 484.86 470.53 9.67 o -1 6 1 918.95 935.19 10.15 o 1 5 1 927.31 882.71 11.55 o 0 6 1 113.57 121.00 9.36 o -7 7 1 67.41 57.65 10.13 o -6 7 1 255.63 241.33 9.98 o -7 6 1 244.62 269.25 10.29 o -5 7 1 879.23 876.32 10.92 o -7 5 1 876.16 873.03 9.68 o -4 7 1 132.73 139.48 10.91 o -7 4 1 133.05 146.02 9.82 o -3 7 1 131.99 125.14 9.51 o 3 4 1 127.02 137.30 9.82 o -2 7 1 798.58 815.78 10.30 o 2 5 1 801.75 773.94 9.99 o -1 7 1 291.76 289.60 9.82 o 1 6 1 287.81 309.57 9.82 o 0 7 1 67.24 68.87 9.97 o -8 8 1 805.23 793.25 11.86 o -7 8 1 224.19 227.20 10.92 o -8 7 1 225.44 222.84 10.92 o -6 8 1 720.75 720.05 11.39 o -8 6 1 718.61 733.35 10.92 o -5 8 1 1028.47 1040.19 12.02 o -8 5 1 1027.97 997.43 10.15 o -4 8 1 75.61 83.36 10.75 o 4 4 1 75.17 80.09 10.44 o -3 8 1 1058.31 1066.91 10.77 o 3 5 1 1052.52 1057.24 10.93 o -2 8 1 810.96 809.17 10.92 o 2 6 1 799.83 818.70 12.01 o -1 8 1 390.41 367.91 10.91 o 1 7 1 388.39 389.73 10.91 o 0 8 1 757.94 747.38 11.70 o -9 9 1 35.74 45.50 12.78 o -8 9 1 554.39 552.01 12.47 o -9 8 1 561.91 563.22 12.79 o -7 9 1 457.69 477.81 12.16 o -9 7 1 465.04 453.79 13.25 o -6 9 1 226.06 219.07 12.78 o -9 6 1 226.08 226.08 10.91 o -5 9 1 382.98 372.21 13.10 o -9 5 1 385.92 380.61 10.76 o -4 9 1 431.35 462.08 11.85 o 4 5 1 445.54 410.78 11.85 o -3 9 1 124.22 118.78 11.85 o 3 6 1 125.40 123.30 11.22 o -2 9 1 394.14 407.61 12.01 o 2 7 1 399.04 400.27 12.01 o -1 9 1 533.06 548.31 12.32 o 1 8 1 539.58 502.76 12.01 o 0 9 1 90.15 107.03 13.24 o -10 10 1 121.26 121.85 15.43 o -9 10 1 201.58 201.36 13.56 o -10 9 1 196.91 200.74 14.34 o -8 10 1 117.67 130.27 13.87 o -10 8 1 120.77 135.88 14.18 o -7 10 1 228.80 243.40 14.34 o -10 7 1 225.51 217.54 13.25 o -6 10 1 230.70 225.50 14.49 o -10 6 1 221.76 233.29 14.03 o -5 10 1 3.19 16.98 13.87 < 5 5 1 2.82 11.53 12.93 < -4 10 1 197.86 189.05 13.87 o 4 6 1 197.69 204.02 13.09 o -3 10 1 170.13 166.61 13.72 o 3 7 1 169.04 161.47 16.05 o -2 10 1 118.10 139.15 13.24 o 2 8 1 115.06 118.11 13.56 o -1 10 1 228.39 225.18 13.56 o 1 9 1 224.77 255.42 14.34 o 0 10 1 111.75 109.54 14.96 o -8 11 1 461.50 460.37 16.53 o -11 8 1 460.51 448.99 16.06 o -7 11 1 109.29 99.55 16.05 o -11 7 1 108.30 116.07 15.27 o -6 11 1 545.03 516.73 16.06 o -11 6 1 543.45 554.00 14.03 o -5 11 1 541.05 538.73 18.71 o 5 6 1 536.19 537.48 14.97 o -4 11 1 45.85 41.76 16.36 < 4 7 1 45.96 58.59 16.05 o -3 11 1 443.92 445.58 15.28 o 3 8 1 443.98 434.98 15.12 o 0 0 2 5299.61 5763.85 26.15 o -1 1 2 243.63 250.38 9.05 o 0 1 2 243.42 260.83 9.99 o -2 2 2 49.42 148.80 9.35 o 0 2 2 35.21 37.25 8.57 o -3 3 2 3964.47 4129.48 11.06 o -2 3 2 90.78 101.30 9.82 o -3 2 2 89.21 100.05 6.70 o -1 3 2 74.11 76.38 9.66 o 1 2 2 74.77 81.83 8.11 o 0 3 2 3442.33 3531.65 11.91 o -4 4 2 56.31 60.63 7.95 o -3 4 2 67.80 59.05 8.41 o -4 3 2 69.73 75.26 7.17 o -2 4 2 2211.01 1950.41 11.31 o 2 2 2 2179.83 2028.14 8.65 o -1 4 2 43.59 50.18 8.10 o 1 3 2 42.17 40.83 8.42 o 0 4 2 99.23 90.52 9.35 o -5 5 2 100.95 108.12 8.41 o -4 5 2 5629.93 5394.36 12.70 o -5 4 2 5669.77 5521.63 11.42 o -3 5 2 55.89 54.56 9.82 o -5 3 2 55.13 68.43 7.48 o -2 5 2 125.47 115.29 8.41 o 2 3 2 125.83 119.50 8.88 o -1 5 2 5848.06 5803.25 13.47 o 1 4 2 5871.43 5636.23 13.15 o 0 5 2 46.74 62.03 9.20 o -6 6 2 23.17 32.88 9.19 o -5 6 2 77.40 76.97 9.35 o -6 5 2 77.06 80.08 8.41 o -4 6 2 125.97 135.01 10.45 o -6 4 2 124.51 125.19 7.95 o -3 6 2 197.14 186.88 10.29 o 3 3 2 184.13 203.11 8.89 o -2 6 2 212.38 224.38 9.19 o 2 4 2 214.94 217.06 9.04 o -1 6 2 45.08 45.66 9.82 o 1 5 2 46.24 50.33 10.13 o 0 6 2 33.36 29.13 9.50 o -7 7 2 30.14 22.75 11.06 < -6 7 2 122.71 112.64 10.91 o -7 6 2 120.07 129.94 9.04 o -5 7 2 4335.48 4333.31 13.20 o -7 5 2 4345.25 4269.92 11.32 o -4 7 2 32.24 43.31 10.59 o -7 4 2 32.53 41.13 8.10 o -3 7 2 35.71 27.27 10.59 < 3 4 2 34.21 37.55 9.04 o -2 7 2 4069.21 4004.07 12.59 o 2 5 2 4078.02 3894.80 12.43 o -1 7 2 62.98 61.87 9.82 o 1 6 2 65.40 69.04 9.82 o 0 7 2 68.12 61.54 10.44 o -8 8 2 66.26 72.62 11.38 o -7 8 2 684.36 695.30 11.39 o -8 7 2 687.67 697.15 11.39 o -6 8 2 43.22 42.84 10.59 o -8 6 2 43.08 50.01 9.82 o -5 8 2 76.76 69.49 12.00 o -8 5 2 78.17 76.81 9.04 o -4 8 2 2629.19 2655.31 13.16 o 4 4 2 2606.86 2661.38 10.81 o -3 8 2 40.18 48.93 10.13 o 3 5 2 38.42 50.18 10.13 o -2 8 2 23.21 24.31 10.28 < 2 6 2 23.86 31.16 11.53 < -1 8 2 692.81 723.50 11.08 o 1 7 2 704.15 711.16 11.54 o 0 8 2 118.10 104.39 11.53 o -9 9 2 0.55 28.20 13.09 < -8 9 2 105.91 112.97 12.62 o -9 8 2 109.98 97.39 12.31 o -7 9 2 82.76 60.46 12.15 o -9 7 2 85.02 93.33 11.84 o -6 9 2 47.27 57.02 12.78 o -9 6 2 54.73 45.65 10.75 o -5 9 2 52.38 55.16 13.71 o -9 5 2 50.63 55.31 10.44 o -4 9 2 55.63 71.36 12.46 o 4 5 2 57.88 62.95 11.22 o -3 9 2 40.67 58.74 11.69 o 3 6 2 45.01 45.03 11.84 o -2 9 2 90.23 93.64 12.00 o 2 7 2 87.80 78.53 11.69 o -1 9 2 104.60 110.95 12.31 o 1 8 2 99.45 98.64 12.00 o 0 9 2 0.73 -5.61 13.09 < -9 10 2 52.56 59.52 14.49 o -10 9 2 50.49 43.31 14.96 < -8 10 2 1593.45 1566.80 16.09 o -10 8 2 1583.64 1609.49 18.12 o -7 10 2 56.89 62.65 14.49 o -10 7 2 57.10 62.96 12.15 o -6 10 2 76.98 89.13 14.65 o -10 6 2 74.02 82.12 12.15 o -5 10 2 203.58 206.49 16.05 o 5 5 2 197.71 206.34 12.31 o -4 10 2 112.40 111.09 14.96 o 4 6 2 115.89 94.11 13.24 o -3 10 2 121.11 115.13 13.55 o 3 7 2 121.30 114.82 13.24 o -2 10 2 1645.94 1648.95 13.90 o 2 8 2 1639.06 1603.55 14.21 o -1 10 2 58.90 59.21 14.18 o 1 9 2 60.66 42.07 14.18 < -8 11 2 109.63 112.33 16.83 o -11 8 2 111.86 102.05 15.89 o -7 11 2 1004.41 1008.29 17.48 o -11 7 2 1013.52 1041.35 15.60 o -6 11 2 81.31 86.01 16.67 o -11 6 2 80.66 87.88 14.02 o -5 11 2 71.16 74.79 19.63 o 5 6 2 71.15 84.14 15.43 o -4 11 2 991.19 996.49 19.35 o 4 7 2 997.21 1023.61 16.70 o -3 11 2 53.53 59.68 18.08 o 3 8 2 51.42 42.23 15.27 < 0 0 3 42.32 64.05 13.71 o -1 1 3 80.10 58.76 7.64 o 0 1 3 83.11 43.95 7.64 o -2 2 3 49.04 45.03 7.17 o -1 2 3 87.10 71.38 6.55 o 1 1 3 87.53 80.74 8.42 o 0 2 3 38.41 45.66 7.17 o -3 3 3 1611.84 1649.55 8.66 o -2 3 3 1235.90 1199.31 10.06 o -3 2 3 1230.01 1243.47 8.33 o -1 3 3 1760.72 1729.32 9.85 o 1 2 3 1744.93 1750.42 8.91 o 0 3 3 2258.19 2303.77 10.64 o -4 4 3 1293.68 1279.61 9.56 o -3 4 3 873.46 877.49 9.99 o -4 3 3 892.19 867.61 7.18 o -2 4 3 102.18 99.90 9.04 o 2 2 3 102.42 110.81 6.55 o -1 4 3 601.84 588.41 9.69 o 1 3 3 604.77 571.46 7.66 o 0 4 3 1740.10 1663.43 9.53 o -5 5 3 49.56 50.03 7.79 o -4 5 3 660.11 690.02 10.30 o -5 4 3 664.62 689.09 7.18 o -3 5 3 193.14 198.26 9.82 o -5 3 3 197.51 197.78 7.17 o -2 5 3 160.59 166.65 9.20 o 2 3 3 164.77 155.89 7.33 o -1 5 3 653.81 666.35 10.77 o 1 4 3 649.75 663.06 9.05 o 0 5 3 125.97 123.23 9.35 o -6 6 3 147.57 141.31 8.88 o -5 6 3 103.37 97.86 9.82 o -6 5 3 107.88 120.30 8.41 o -4 6 3 780.84 759.16 10.46 o -6 4 3 770.93 799.78 7.96 o -3 6 3 3.91 24.46 9.82 < 3 3 3 3.85 6.70 7.63 < -2 6 3 803.26 774.35 10.77 o 2 4 3 799.04 796.24 10.15 o -1 6 3 100.65 116.56 9.51 o 1 5 3 91.96 108.46 9.19 o 0 6 3 70.75 54.24 9.04 o -7 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15.93 23.53 12.00 < -6 8 7 239.83 244.43 12.16 o -8 6 7 233.03 228.06 11.69 o -5 8 7 79.14 91.00 11.84 o -8 5 7 84.89 87.89 10.75 o -4 8 7 4.57 4.83 11.37 < 4 4 7 4.67 23.52 10.75 < -3 8 7 113.98 123.40 12.15 o 3 5 7 113.68 115.76 11.22 o -2 8 7 311.77 334.43 12.47 o 2 6 7 329.37 311.21 12.31 o -1 8 7 30.44 37.08 13.71 < 1 7 7 31.18 36.77 14.18 < 0 8 7 226.92 201.60 23.68 o -6 9 7 5.94 19.63 13.55 < -9 6 7 6.00 21.50 12.31 < -5 9 7 558.54 565.70 13.58 o -9 5 7 566.86 562.13 12.49 o -4 9 7 1008.68 987.24 13.40 o 4 5 7 988.16 983.34 13.56 o -3 9 7 15.17 27.42 13.55 < 3 6 7 15.24 28.35 15.11 < 0 0 8 2059.38 2114.42 13.77 o -1 1 8 24.86 21.03 7.48 < 0 1 8 9.54 9.97 7.95 < -2 2 8 329.20 313.06 8.73 o -1 2 8 1902.01 1981.83 8.92 o 1 1 8 1932.70 1869.27 9.70 o 0 2 8 198.12 199.58 8.89 o -3 3 8 862.76 869.71 8.74 o -2 3 8 160.78 158.45 8.26 o -3 2 8 162.47 157.36 9.19 o -1 3 8 74.46 78.24 7.79 o 1 2 8 73.86 72.01 8.73 o 0 3 8 878.28 915.21 9.05 o -4 4 8 37.42 43.16 8.57 o -3 4 8 213.48 199.14 9.35 o -4 3 8 209.19 206.78 8.88 o -2 4 8 1745.08 1696.05 10.16 o 2 2 8 1722.38 1751.70 9.38 o -1 4 8 143.22 153.53 8.73 o 1 3 8 146.14 151.66 8.42 o 0 4 8 23.34 27.58 8.57 o -5 5 8 22.84 21.03 10.44 < -4 5 8 1182.42 1210.39 10.77 o -5 4 8 1202.59 1172.37 9.05 o -3 5 8 69.29 72.92 9.82 o -5 3 8 67.35 73.39 8.41 o -2 5 8 71.69 102.21 9.66 o 2 3 8 74.72 75.10 8.73 o -1 5 8 1174.37 1198.42 10.15 o 1 4 8 1192.33 1175.85 9.99 o 0 5 8 24.76 46.27 9.50 o -6 6 8 430.86 427.44 10.76 o -5 6 8 155.77 174.72 10.91 o -6 5 8 156.41 149.00 9.51 o -4 6 8 316.25 323.17 10.75 o -6 4 8 317.96 308.83 9.04 o -3 6 8 797.43 791.72 10.92 o 3 3 8 798.09 755.99 9.67 o -2 6 8 180.68 181.62 10.76 o 2 4 8 178.92 173.67 9.35 o -1 6 8 223.30 197.27 10.75 o 1 5 8 221.82 219.24 10.44 o 0 6 8 394.63 409.26 11.85 o -7 7 8 6.00 14.18 11.84 < -6 7 8 38.55 35.68 11.84 o -7 6 8 38.15 50.80 11.38 o -5 7 8 708.01 701.95 11.38 o -7 5 8 690.12 746.60 10.61 o -4 7 8 77.76 81.04 11.53 o -7 4 8 79.62 74.80 10.13 o -3 7 8 140.50 130.10 11.53 o 3 4 8 138.89 143.03 10.28 o -2 7 8 687.85 699.19 12.01 o 2 5 8 672.39 712.49 10.61 o -1 7 8 96.71 123.54 12.62 o 1 6 8 98.01 102.98 11.37 o 0 7 8 4.21 7.17 12.31 < -6 8 8 103.74 103.62 13.09 o -8 6 8 99.83 94.89 12.62 o -5 8 8 30.88 43.94 12.93 o -8 5 8 30.18 43.47 11.37 o -4 8 8 588.36 627.98 12.79 o 4 4 8 604.76 576.02 11.85 o -3 8 8 35.62 33.81 12.93 < 3 5 8 34.57 41.44 12.00 o -2 8 8 94.35 94.58 13.56 o 2 6 8 96.92 83.67 12.93 o 0 0 9 3.96 6.08 14.49 < -1 1 9 6.22 7.48 8.41 < 0 1 9 2.50 6.39 8.10 < -2 2 9 514.05 501.50 9.66 o -1 2 9 4.61 12.78 8.72 < 1 1 9 4.67 5.14 9.19 < 0 2 9 201.11 216.51 9.67 o -3 3 9 32.86 21.50 9.04 < -2 3 9 294.60 289.14 9.05 o -3 2 9 286.33 265.72 10.14 o -1 3 9 643.75 662.35 9.19 o 1 2 9 664.55 639.60 9.19 o 0 3 9 14.45 24.15 9.04 < -4 4 9 96.87 90.05 9.66 o -3 4 9 318.95 316.04 10.29 o -4 3 9 305.72 320.71 9.66 o -2 4 9 13.26 7.32 10.13 < 2 2 9 13.30 5.45 9.19 < -1 4 9 217.67 222.14 9.82 o 1 3 9 224.00 227.29 9.35 o 0 4 9 60.18 58.43 9.04 o -5 5 9 379.95 378.97 11.69 o -4 5 9 18.47 28.82 11.06 < -5 4 9 18.56 5.45 9.19 < -3 5 9 196.75 208.44 10.76 o -5 3 9 196.06 208.75 9.51 o -2 5 9 339.85 337.35 10.91 o 2 3 9 338.31 337.35 9.35 o -1 5 9 11.62 -3.43 10.59 < 1 4 9 11.62 9.19 10.44 < 0 5 9 233.26 241.97 10.76 o -6 6 9 3.25 1.25 12.15 < -5 6 9 267.29 288.79 11.70 o -6 5 9 264.18 273.67 10.92 o -4 6 9 240.94 241.36 11.69 o -6 4 9 245.82 226.24 10.13 o -3 6 9 8.76 16.67 11.37 < 3 3 9 8.59 10.59 10.13 < -2 6 9 149.49 163.82 11.85 o 2 4 9 147.90 159.76 10.44 o -1 6 9 460.91 431.95 12.31 o 1 5 9 462.80 462.50 10.75 o 0 6 9 8.21 28.35 12.93 < -5 7 9 1.81 13.87 14.49 < -7 5 9 1.73 -3.12 10.91 < -4 7 9 130.27 131.18 12.46 o -7 4 9 133.00 143.18 11.06 o -3 7 9 54.79 50.34 12.47 o 3 4 9 53.18 71.84 11.06 o -2 7 9 3.92 29.29 22.28 < 2 5 9 4.19 -9.04 12.46 < 0 0 10 1748.83 1815.95 17.66 o -1 1 10 354.43 364.58 9.50 o 0 1 10 166.07 181.02 9.51 o -2 2 10 325.43 309.45 10.29 o -1 2 10 1084.04 1038.43 10.14 o 1 1 10 1057.44 1087.23 11.08 o 0 2 10 372.33 363.33 9.66 o -3 3 10 1350.56 1390.19 10.93 o -2 3 10 344.47 346.02 10.75 o -3 2 10 343.48 332.16 11.06 o -1 3 10 140.82 140.63 10.29 o 1 2 10 141.56 143.60 10.13 o 0 3 10 1473.48 1517.42 10.77 o -4 4 10 357.80 365.96 11.84 o -3 4 10 362.09 377.38 11.38 o -4 3 10 364.36 358.20 11.07 o -2 4 10 888.61 931.92 11.55 o 2 2 10 910.45 867.42 9.98 o -1 4 10 347.41 352.61 11.38 o 1 3 10 345.65 362.90 10.91 o 0 4 10 137.17 135.33 11.07 o -5 5 10 117.01 106.01 16.52 o -4 5 10 748.28 709.02 12.94 o -5 4 10 726.39 741.19 10.60 o -3 5 10 272.08 283.27 12.15 o -5 3 10 274.64 273.76 10.60 o -2 5 10 157.18 152.76 12.47 o 2 3 10 155.84 166.48 10.60 o -1 5 10 656.86 618.15 12.79 o 1 4 10 641.23 670.60 11.70 o 0 5 10 305.55 294.45 14.33 o 0 0 11 15.85 31.47 17.45 < -1 1 11 77.80 100.99 11.84 o 0 1 11 155.70 163.12 12.00 o -2 2 11 48.01 45.03 11.22 o -1 2 11 12.73 7.95 12.00 < 1 1 11 12.66 9.35 12.15 < 0 2 11 31.53 38.80 11.06 o -3 3 11 6.09 10.28 14.02 < -2 3 11 73.16 77.30 12.47 o -3 2 11 75.06 89.30 11.38 o -1 3 11 153.54 157.82 12.78 o 1 2 11 150.59 141.93 10.91 o 0 3 11 7.28 4.83 15.74 < 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 0.723(2) 1 0 0 0 1 0 0 0 1 2 0.277(2) -1 0 0 0 -1 0 0 0 1