#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1111 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200008.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_7200008 loop_ _publ_author_name 'Gu\'nka, Piotr A.' 'Hanfland, Michael' 'Chen, Yu-Sheng' 'Zachara, Janusz' _publ_section_title ; High-pressure and low-temperature structural study of claudetite I, a monoclinic layered As2O3 polymorph ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 638 _journal_page_last 644 _journal_paper_doi 10.1039/D0CE01401J _journal_volume 23 _journal_year 2021 _chemical_formula_moiety 'As2 O3' _chemical_formula_sum 'As2 O3' _chemical_formula_weight 197.84 _chemical_name_common 'claudetite I' _chemical_name_systematic ; arsenic(III) oxide ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_date 2020-10-21T11:14 _audit_creation_method 'created in GSAS-II' _audit_update_record ; 2020-10-22 deposited with the CCDC. 2020-12-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.593(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.0087(6) _cell_length_b 12.31139(20) _cell_length_c 4.3629(4) _cell_measurement_pressure 5.17e6(5) _cell_measurement_temperature 293 _cell_volume 268.17(4) _computing_data_reduction Fit2D _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _diffrn_ambient_pressure 5.17e6(5) _diffrn_ambient_temperature 293 _diffrn_detector 'Mar555 flat panel' _diffrn_detector_type 'Mar555 flat panel' _diffrn_measurement_device_type 'ESRF ID09A beamline' _diffrn_radiation_monochromator Si _diffrn_radiation_polarisn_ratio 0.9900 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.41421 _diffrn_source 'ESRF ID09A' _diffrn_source_type synchrotron _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.9002 _exptl_crystal_description 'white powder' _pd_block_id 2020-10-21T11:14|clau1_009rietveld||id09a _pd_calc_method 'Rietveld Refinement' _pd_meas_number_of_points 4000 _pd_phase_name claudetiteI _pd_prep_pressure 100.0(1) _pd_prep_temperature 293 _pd_proc_info_datetime 2020-10-21T11:14 _pd_proc_ls_background_function ; Background function: "chebyschev" function with 15 terms: 785.8(18), 487(8), -1.9(3)e2, -1.70(6)e3, 1.72(17)e3, 5.70(12)e3, -1.391(23)e4, -5414(29), 4.657(10)e4, -7.15(11)e3, -7.709(20)e4, 1.585(9)e4, 6.280(23)e4, -7.57(12)e3, -2.011(24)e4, ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 6 Coefficients: 0:0:C(6,6) = 0.183(25); 0:0:C(4,4) = 0.839(29); 0:0:C(6,-2) = 0.074(31); 0:0:C(2,-2) = 0.408(17); 0:0:C(4,-4) = 0.222(23); 0:0:C(2,2) = 0.763(18); 0:0:C(4,0) = 0.366(25); 0:0:C(6,-6) = -0.33(3); 0:0:C(6,4) = 0.247(31); 0:0:C(4,2) = -0.047(22); 0:0:C(6,2) = 0.129(27); 0:0:C(6,-4) = 0.020(26); 0:0:C(6,0) = 0.19(3); 0:0:C(2,0) = 0.855(19); 0:0:C(4,-2) = -0.059(20); ; _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg 4.3(6)e2, -83(11), 5.2(5), 54.90(12), 18.7(30), 0.002, Crystallite size in microns with "isotropic" model: parameters: Size, G/L mix 1.000, 1.000, Microstrain, "isotropic" model (10^6^ * delta Q/Q) parameters: Mustrain, G/L mix 1000.000, 1.000, ; _pd_proc_ls_prof_R_factor 0.01887 _pd_proc_ls_prof_wR_expected 0.03422 _pd_proc_ls_prof_wR_factor 0.03256 _refine_ls_goodness_of_fit_all 0.969 _refine_ls_matrix_type full _refine_ls_number_parameters 57 _refine_ls_R_Fsqd_factor 0.26562 _refine_ls_shift/su_max 0.0005 _refine_ls_wR_factor_obs 0.03274 _reflns_d_resolution_high 1.002 _reflns_d_resolution_low 6.156 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 12 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min -4 _reflns_number_total 276 _cod_data_source_file d0ce01401j3.cif _cod_data_source_block clau1_009rietveld _cod_original_cell_volume 268.169(18) _cod_database_code 7200008 _refine_ls_r_f_factor 0.10430 _gsas_proc_ls_prof_r_b_factor 0.04018 _gsas_proc_ls_prof_wr_b_factor 0.06293 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity As1 As 0.2645(14) 0.09326(23) 0.0464(7) 1.000 Uiso 0.0025(10) 4 As2 As 0.3387(10) 0.35418(26) 0.0156(9) 1.000 Uiso 0.0025 4 O3 O 0.424(4) 0.2191(6) 0.126(5) 1.000 Uiso 0.0025 4 O4 O 0.6423(29) 0.4145(15) 0.1541(23) 1.000 Uiso 0.0025 4 O5 O -0.0438(29) 0.1378(20) 0.1510(28) 1.000 Uiso 0.0025 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_length_neutron _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_source As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 As1 O4 110.7(10) 1_555 1_555 4_454 yes O3 As1 O5 94.0(11) 1_555 1_555 1_555 yes O4 As1 O5 91.5(7) 4_454 1_555 1_555 yes O3 As2 O4 96.8(8) 1_555 1_555 1_555 yes O3 As2 O5 102.1(14) 1_555 1_555 4_554 yes O4 As2 O5 86.8(7) 1_555 1_555 4_554 yes As1 O3 As2 132.3(9) 1_555 1_555 1_555 yes As1 O4 As2 122.1(8) 4_555 1_555 1_555 yes As1 O5 As2 129.1(9) 1_555 1_555 4_455 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag As1 O3 1.766(9) 1_555 1_555 yes As1 O4 1.773(8) 1_555 4_454 yes As1 O5 1.734(9) 1_555 1_555 yes As2 O3 1.774(9) 1_555 1_555 yes As2 O4 1.756(9) 1_555 1_555 yes As2 O5 1.743(8) 1_555 4_554 yes loop_ _pd_meas_2theta_scan _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 0.00440 101.96779 0 0 0 0.01320 103.2094 0 0 0 0.02201 103.15934 0 0 0 0.03081 103.89492 0 0 0 0.03961 107.76778 0 0 0 0.04841 108.02039 0 0 0 0.05721 107.09109 0 0 0 0.06602 103.20508 0 0 0 0.07482 103.08594 0 0 0 0.08362 104.26283 0 0 0 0.09242 106.02371 0 0 0 0.10122 106.59052 0 0 0 0.11003 107.58009 0 0 0 0.11883 109.50938 0 0 0 0.12763 109.1133 0 0 0 0.13643 108.0558 0 0 0 0.14523 106.11562 0 0 0 0.15404 105.00819 0 0 0 0.16284 106.52422 0 0 0 0.17164 107.27776 0 0 0 0.18044 108.30508 0 0 0 0.18925 108.13286 0 0 0 0.19805 109.26132 0 0 0 0.20685 109.33853 0 0 0 0.21565 108.8606 0 0 0 0.22445 107.27562 0 0 0 0.23326 106.8908 0 0 0 0.24206 106.5947 0 0 0 0.25086 107.6922 0 0 0 0.25966 108.99576 0 0 0 0.26846 108.76656 0 0 0 0.27727 107.28078 0 0 0 0.28607 106.66967 0 0 0 0.29487 107.66994 0 0 0 0.30367 108.04945 0 0 0 0.31248 109.64555 0 0 0 0.32128 111.64771 0 0 0 0.33008 112.37835 0 0 0 0.33888 112.49126 0 0 0 0.34768 112.52763 0 0 0 0.35649 111.20336 0 0 0 0.36529 109.69016 0 0 0 0.37409 109.10336 0 0 0 0.38289 109.51525 0 0 0 0.39169 109.45005 0 0 0 0.40050 109.96912 0 0 0 0.40930 110.61887 0 0 0 0.41810 110.94144 0 0 0 0.42690 110.40607 0 0 0 0.43570 111.28844 0 0 0 0.44451 111.6206 0 0 0 0.45331 112.10887 0 0 0 0.46211 111.04123 0 0 0 0.47091 110.7681 0 0 0 0.47972 110.76339 0 0 0 0.48852 110.99457 0 0 0 0.49732 111.56732 0 0 0 0.50612 111.79297 0 0 0 0.51492 111.17152 0 0 0 0.52373 109.86125 0 0 0 0.53253 109.41673 0 0 0 0.54133 109.31521 0 0 0 0.55013 109.50679 0 0 0 0.55893 109.88685 0 0 0 0.56774 110.47197 0 0 0 0.57654 110.81369 0 0 0 0.58534 111.1884 0 0 0 0.59414 111.25317 0 0 0 0.60295 112.2943 0 0 0 0.61175 112.54176 0 0 0 0.62055 112.54774 0 0 0 0.62935 112.6379 0 0 0 0.63815 112.4983 0 0 0 0.64696 111.45451 0 0 0 0.65576 110.4605 0 0 0 0.66456 109.54501 0 0 0 0.67336 108.94782 0 0 0 0.68216 108.94092 0 0 0 0.69097 109.37196 0 0 0 0.69977 109.87595 0 0 0 0.70857 110.10729 0 0 0 0.71737 109.90191 0 0 0 0.72617 109.66831 0 0 0 0.73498 109.22251 0 0 0 0.74378 109.07408 0 0 0 0.75258 110.04635 0 0 0 0.76138 112.32545 0 0 0 0.77019 113.73949 0 0 0 0.77899 114.103 0 0 0 0.78779 113.42011 0 0 0 0.79659 113.83018 0 0 0 0.80539 113.59641 0 0 0 0.81420 112.39915 0 0 0 0.82300 112.6929 0 0 0 0.83180 113.11629 0 0 0 0.84060 113.81612 0 0 0 0.84940 113.7803 0 0 0 0.85821 113.9057 0 0 0 0.86701 113.19244 0 0 0 0.87581 113.76401 0 0 0 0.88461 115.98639 0 0 0 0.89342 117.76283 0 0 0 0.90222 118.86081 0 0 0 0.91102 117.78085 0 0 0 0.91982 121.04022 0 0 0 0.92862 124.05293 0 0 0 0.93743 126.75634 0 0 0 0.94623 125.2317 0 0 0 0.95503 126.97208 0 0 0 0.96383 130.29276 0 0 0 0.97263 132.78917 0 0 0 0.98144 133.96408 0 0 0 0.99024 134.32977 0 0 0 0.99904 136.81177 0 0 0 1.00784 143.55115 0 0 0 1.01664 149.46054 0 0 0 1.02545 156.19478 0 0 0 1.03425 163.2606 0 0 0 1.04305 169.47488 0 0 0 1.05185 175.13896 0 0 0 1.06066 178.41501 0 0 0 1.06946 186.50024 0 0 0 1.07826 190.60065 0 0 0 1.08706 197.28627 0 0 0 1.09586 203.32254 0 0 0 1.10467 209.55055 0 0 0 1.11347 214.11972 0 0 0 1.12227 219.70726 0 0 0 1.13107 225.33594 0 0 0 1.13987 230.60239 0 0 0 1.14868 235.01459 0 0 0 1.15748 237.49411 0 0 0 1.16628 240.15741 0 0 0 1.17508 241.70837 0 0 0 1.18389 243.82358 0 0 0 1.19269 245.69191 0 0 0 1.20149 248.47272 0 0 0 1.21029 252.98941 0 0 0 1.21909 255.96233 0 0 0 1.22790 256.99405 0 0 0 1.23670 259.33087 0 0 0 1.24550 260.9173 0 0 0 1.25430 263.06201 0 0 0 1.26310 263.82471 0 0 0 1.27191 266.99667 0 0 0 1.28071 267.99872 0 0 0 1.28951 269.12885 0 0 0 1.29831 270.84445 0 0 0 1.30711 273.86356 0 0 0 1.31592 275.78574 0 0 0 1.32472 276.23587 0 0 0 1.33352 277.24261 0 0 0 1.34232 278.63449 0 0 0 1.35113 280.0293 0 0 0 1.35993 281.66025 0 0 0 1.36873 283.78598 0 0 0 1.37753 286.09836 0 0 0 1.38633 288.18723 0 0 0 1.39514 289.96991 0 0 0 1.40394 290.91989 0 0 0 1.41274 291.91577 0 0 0 1.42154 291.70197 0 0 0 1.43034 292.25604 0 0 0 1.43915 293.87302 0 0 0 1.44795 294.77301 0 0 0 1.45675 296.31509 0 0 0 1.46555 298.53076 0 0 0 1.47436 299.83102 0 0 0 1.48316 298.97665 0 0 0 1.49196 298.9704 0 0 0 1.50076 299.74905 0 0 0 1.50956 301.89246 0 0 0 1.51837 303.37411 0 0 0 1.52717 303.86911 0 0 0 1.53597 304.36063 0 0 0 1.54477 305.49738 0 0 0 1.55357 307.26675 0 0 0 1.56238 308.95114 0 0 0 1.57118 309.38599 0 0 0 1.57998 309.51581 0 0 0 1.58878 309.78424 0 0 0 1.59758 310.68817 0 0 0 1.60639 311.72122 0 0 0 1.61519 312.12689 0 0 0 1.62399 312.49869 0 0 0 1.63279 313.86823 0 0 0 1.64160 316.38504 0 0 0 1.65040 318.52579 0 0 0 1.65920 319.13101 0 0 0 1.66800 318.67432 0 0 0 1.67680 318.45013 0 0 0 1.68561 319.64383 0 0 0 1.69441 320.47272 0 0 0 1.70321 321.12833 0 0 0 1.71201 321.64771 0 0 0 1.72081 323.46194 0 0 0 1.72962 324.91403 0 0 0 1.73842 325.48227 0 0 0 1.74722 325.74957 0 0 0 1.75602 326.17203 0 0 0 1.76483 327.85745 0 0 0 1.77363 329.65237 0 0 0 1.78243 330.52359 0 0 0 1.79123 330.7561 0 0 0 1.80003 330.284 0 0 0 1.80884 329.66702 0 0 0 1.81764 330.50052 0 0 0 1.82644 331.68399 0 0 0 1.83524 331.88217 0 0 0 1.84404 333.2561 0 0 0 1.85285 334.75745 0 0 0 1.86165 335.79599 0 0 0 1.87045 335.52917 0 0 0 1.87925 335.73709 0 0 0 1.88805 336.33118 0 0 0 1.89686 337.16119 0 0 0 1.90566 337.63379 0 0 0 1.91446 339.16882 0 0 0 1.92326 339.267 0 0 0 1.93207 339.03989 0 0 0 1.94087 340.29684 0 0 0 1.94967 341.85181 0 0 0 1.95847 343.67188 0 0 0 1.96727 343.93246 0 0 0 1.97608 344.94315 0 0 0 1.98488 345.56821 0 0 0 1.99368 346.58371 0 0 0 2.00248 346.14841 0 0 0 2.01128 346.03674 0 0 0 2.02009 346.41888 0 0 0 2.02889 347.58981 0 0 0 2.03769 348.25378 0 0 0 2.04649 348.43735 0 0 0 2.05530 349.28015 0 0 0 2.06410 350.54077 0 0 0 2.07290 350.80176 0 0 0 2.08170 351.64276 0 0 0 2.09050 352.07037 0 0 0 2.09931 352.99109 0 0 0 2.10811 353.06464 0 0 0 2.11691 354.37366 0 0 0 2.12571 354.89447 0 0 0 2.13451 355.13739 0 0 0 2.14332 355.2605 0 0 0 2.15212 355.25055 0 0 0 2.16092 355.32922 0 0 0 2.16972 356.63989 0 0 0 2.17852 357.71951 0 0 0 2.18733 358.06689 0 0 0 2.19613 357.46478 0 0 0 2.20493 357.72693 0 0 0 2.21373 358.07718 0 0 0 2.22254 359.23505 0 0 0 2.23134 359.94928 0 0 0 2.24014 361.32806 0 0 0 2.24894 361.82953 0 0 0 2.25774 361.93445 0 0 0 2.26655 362.0636 0 0 0 2.27535 362.58942 0 0 0 2.28415 363.09741 0 0 0 2.29295 363.31931 0 0 0 2.30175 363.83215 0 0 0 2.31056 364.31177 0 0 0 2.31936 365.33292 0 0 0 2.32816 365.93069 0 0 0 2.33696 366.28009 0 0 0 2.34576 366.28577 0 0 0 2.35457 365.69659 0 0 0 2.36337 366.69736 0 0 0 2.37217 367.46582 0 0 0 2.38097 367.71896 0 0 0 2.38978 368.45633 0 0 0 2.39858 369.00833 0 0 0 2.40738 369.66779 0 0 0 2.41618 369.59628 0 0 0 2.42498 369.77988 0 0 0 2.43379 370.33765 0 0 0 2.44259 371.94159 0 0 0 2.45139 372.53818 0 0 0 2.46019 372.65265 0 0 0 2.46899 373.17596 0 0 0 2.47780 373.24734 0 0 0 2.48660 374.51877 0 0 0 2.49540 375.79111 0 0 0 2.50420 375.81592 0 0 0 2.51301 375.21521 0 0 0 2.52181 375.16428 0 0 0 2.53061 376.08188 0 0 0 2.53941 376.34348 0 0 0 2.54821 376.37473 0 0 0 2.55702 376.90085 0 0 0 2.56582 377.17062 0 0 0 2.57462 377.39328 0 0 0 2.58342 377.41663 0 0 0 2.59222 377.40387 0 0 0 2.60103 377.74109 0 0 0 2.60983 378.2373 0 0 0 2.61863 378.86713 0 0 0 2.62743 379.14578 0 0 0 2.63624 378.62518 0 0 0 2.64504 378.32437 0 0 0 2.65384 379.72125 0 0 0 2.66264 382.00757 0 0 0 2.67144 382.70703 0 0 0 2.68025 383.0054 0 0 0 2.68905 383.3541 0 0 0 2.69785 383.90106 0 0 0 2.70665 384.26035 0 0 0 2.71545 384.35397 0 0 0 2.72426 383.83798 0 0 0 2.73306 383.84131 0 0 0 2.74186 384.72223 0 0 0 2.75066 384.80847 0 0 0 2.75946 385.2171 0 0 0 2.76827 385.95822 0 0 0 2.77707 386.6377 0 0 0 2.78587 386.70834 0 0 0 2.79467 387.55362 0 0 0 2.80348 387.34277 0 0 0 2.81228 387.47815 0 0 0 2.82108 387.33936 385.372841 385.354723 0.002581715 2.82988 387.54828 385.946673 385.928413 0.002580324 2.83868 387.72095 386.506498 386.488096 0.002579175 2.84749 388.76782 387.052744 387.034197 0.002572229 2.85629 389.90207 387.585847 387.567154 0.002564747 2.86509 389.73575 388.106228 388.087387 0.002565841 2.87389 390.16516 388.614303 388.595311 0.002563017 2.88269 390.26636 389.110489 389.091345 0.002562353 2.89150 390.62775 389.595182 389.575884 0.002559982 2.90030 391.14157 390.068762 390.049309 0.002556619 2.90910 391.80429 390.531591 390.511981 0.002552295 2.91790 391.48462 390.984069 390.964299 0.002554379 2.92670 391.22284 391.426538 391.406606 0.002556088 2.93551 391.01007 391.859347 391.839252 0.002557479 2.94431 391.36267 392.282824 392.262562 0.002555175 2.95311 391.81152 392.697329 392.6769 0.002552248 2.96191 392.93997 393.103167 393.082568 0.002544918 2.97072 393.12292 393.500663 393.479892 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0.001095792 17.10692 912.98254 918.694526 895.63635 0.001095311 17.11572 914.73376 920.527291 895.731634 0.001093214 17.12452 917.02679 923.22944 895.826415 0.001090481 17.13333 921.10291 927.233769 895.920699 0.001085655 17.14213 924.7337 933.185146 896.014509 0.001081392 17.15093 930.55194 941.925802 896.107841 0.001074631 17.15973 937.88391 954.371781 896.200707 0.00106623 17.16853 949.32629 971.210311 896.293092 0.001053379 17.17734 962.26855 992.427652 896.385021 0.001039211 17.18614 982.60742 1016.753195 896.476476 0.0010177 17.19494 1001.891 1040.778938 896.567463 0.000998113 17.20374 1020.1129 1057.832864 896.658005 0.000980284 17.21254 1023.581 1060.212864 896.748098 0.000976962 17.22135 1014.7756 1046.567158 896.837755 0.00098544 17.23015 993.30121 1023.621898 896.92696 0.001006744 17.23895 976.01318 999.234214 897.015739 0.001024576 17.24775 958.03296 977.996217 897.104054 0.001043805 17.25656 947.1842 961.527191 897.191971 0.001055761 17.26536 938.43506 949.834716 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1155.9497 0 0 0 ? 1127.707 0 0 0 ? 1079.0577 0 0 0 ? 1032.8917 0 0 0 ? 1005.3322 0 0 0 ? 987.50024 0 0 0 ? 978.52783 0 0 0 ? 978.29041 0 0 0 ? 983.23596 0 0 0 ? 994.34985 0 0 0 ? 1008.6378 0 0 0 ? 1022.7202 0 0 0 ? 1032.1517 0 0 0 ? 1033.7416 0 0 0 ? 1027.6827 0 0 0 ? 1015.6374 0 0 0 ? 1000.8397 0 0 0 ? 985.29059 0 0 0 ? 970.87836 0 0 0 ? 958.85962 0 0 0 ? 949.45721 0 0 0 ? 942.05078 0 0 0 17.79349 936.36603 936.299062 901.92725 0.001067958 17.80229 932.73535 932.057597 901.997744 0.001072115 17.81109 930.0929 929.275479 902.068113 0.001075161 17.81989 927.93127 927.438016 902.138354 0.001077666 17.82869 926.4046 926.167353 902.208488 0.001079442 17.83750 925.29846 925.217463 902.27852 0.001080732 17.84630 925.22461 924.522603 902.348439 0.001080819 17.85510 925.26208 924.185392 902.418267 0.001080775 17.86390 925.46356 924.377625 902.487992 0.00108054 17.87270 926.18384 925.275481 902.557619 0.001079699 17.88151 927.45709 927.034134 902.62717 0.001078217 17.89031 929.13861 929.747793 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207.53949 0 0 0 34.42069 212.28499 0 0 0 34.42949 212.93394 0 0 0 34.43829 215.28279 0 0 0 34.44710 220.7545 0 0 0 34.45590 210.14001 0 0 0 34.46470 199.58582 0 0 0 34.47350 192.38011 0 0 0 34.48230 197.3466 0 0 0 34.49111 207.70598 0 0 0 34.49991 210.83865 0 0 0 34.50871 209.90785 0 0 0 34.51751 208.02167 0 0 0 34.52631 198.26141 0 0 0 34.53512 187.27794 0 0 0 34.54392 191.56448 0 0 0 34.55272 201.81599 0 0 0 34.56152 202.24103 0 0 0 34.57033 198.49725 0 0 0 34.57913 198.24159 0 0 0 34.58793 200.69133 0 0 0 34.59673 199.95126 0 0 0 34.60553 206.63542 0 0 0 34.61434 207.70598 0 0 0 34.62314 206.17209 0 0 0 34.63194 207.90086 0 0 0 34.64074 211.39395 0 0 0 34.64954 212.25618 0 0 0 34.65835 211.45602 0 0 0 34.66715 210.93784 0 0 0 34.67595 212.11369 0 0 0 34.68475 203.49292 0 0 0 34.69355 191.31241 0 0 0 34.70236 192.34775 0 0 0 34.71116 217.73482 0 0 0 34.71996 232.22504 0 0 0 34.72876 213.42186 0 0 0 34.73757 203.95082 0 0 0 34.74637 206.56285 0 0 0 34.75517 214.91826 0 0 0 34.76397 199.17659 0 0 0 34.77277 202.64375 0 0 0 34.78158 212.0694 0 0 0 34.79038 209.11366 0 0 0 34.79918 204.67197 0 0 0 34.80798 206.79224 0 0 0 34.81678 203.66582 0 0 0 34.82559 199.56055 0 0 0 34.83439 202.84392 0 0 0 34.84319 214.55957 0 0 0 34.85199 207.02299 0 0 0 34.86079 203.16599 0 0 0 34.86960 211.58467 0 0 0 34.87840 223.51573 0 0 0 34.88720 221.57942 0 0 0 34.89600 202.59712 0 0 0 34.90481 181.83116 0 0 0 34.91361 182.77791 0 0 0 34.92241 194.59241 0 0 0 34.93121 210.8147 0 0 0 34.94001 211.64076 0 0 0 34.94882 208.75441 0 0 0 34.95762 210.26663 0 0 0 34.96642 208.21301 0 0 0 34.97522 206.28877 0 0 0 34.98402 205.78142 0 0 0 34.99283 207.311 0 0 0 35.00163 209.59122 0 0 0 35.01043 210.80328 0 0 0 35.01923 207.59497 0 0 0 35.02804 205.31244 0 0 0 35.03684 207.29243 0 0 0 35.04564 208.89685 0 0 0 35.05444 210.23553 0 0 0 35.06324 212.22581 0 0 0 35.07205 216.02477 0 0 0 35.08085 213.68216 0 0 0 35.08965 206.30762 0 0 0 35.09845 207.01064 0 0 0 35.10725 214.6132 0 0 0 35.11606 226.77219 0 0 0 35.12486 226.32886 0 0 0 35.13366 217.11691 0 0 0 35.14246 204.13077 0 0 0 35.15126 194.02658 0 0 0 35.16007 206.10062 0 0 0 35.16887 221.23477 0 0 0 35.17767 223.52495 0 0 0 35.18647 212.55772 0 0 0 35.19528 206.85396 0 0 0 35.20408 210.51022 0 0 0 loop_ _gsas_i100_meas 0.05 13.56 3.54 3.14 4.46 0.49 8.48 10.13 5.03 100.00 12.94 0.10 12.97 0.43 9.07 33.08 0.09 17.17 3.23 5.69 1.70 0.46 1.69 -0.91 2.71 35.00 8.39 20.89 0.64 0.22 -0.28 2.95 0.08 2.53 1.52 -0.83 0.34 0.67 7.01 7.80 7.84 1.45 1.38 0.14 0.03 0.43 0.68 0.26 21.00 0.48 4.77 2.40 1.28 0.00 2.99 0.64 0.14 5.30 2.99 0.32 0.00 12.45 24.15 0.04 1.50 -1.19 1.81 2.38 -0.40 0.82 0.75 0.00 1.82 2.81 0.00 1.56 1.74 2.66 0.35 2.90 -0.25 1.35 -0.00 1.22 0.02 1.62 2.65 24.54 0.00 0.79 1.16 0.95 0.43 0.01 0.00 0.30 0.21 0.74 6.90 2.48 0.02 1.85 1.12 0.08 0.16 3.16 0.18 0.01 0.19 -0.03 0.57 0.69 0.12 0.33 0.13 0.55 -0.02 0.00 0.05 0.05 0.92 0.68 0.12 2.11 0.02 5.39 0.12 6.18 6.57 0.90 0.16 0.01 0.09 2.06 0.13 1.61 -0.00 0.72 0.97 0.17 0.17 0.61 1.79 0.01 -0.22 8.53 0.18 4.32 0.07 1.23 8.73 0.00 0.21 0.24 -0.49 0.06 -0.08 1.46 0.39 4.56 0.05 0.11 1.66 0.02 1.65 0.35 1.66 0.58 0.06 0.00 1.08 0.03 0.12 0.41 0.31 1.82 1.03 0.00 0.57 0.25 0.02 0.00 0.25 0.31 0.05 0.28 0.18 0.06 0.00 0.12 0.07 0.01 0.07 0.20 0.64 0.38 3.49 -0.01 0.09 7.65 1.39 -0.16 0.39 0.28 0.53 0.72 -0.08 0.00 0.50 0.50 0.12 1.15 0.50 0.45 1.24 5.89 0.83 1.39 -0.00 0.05 0.29 0.00 0.49 0.89 0.07 0.00 0.01 1.10 0.89 0.28 0.18 0.34 0.34 0.37 0.52 3.04 0.29 0.01 0.35 1.09 2.71 0.01 -0.00 1.03 0.15 0.11 0.21 -0.19 0.31 0.45 0.52 0.01 0.00 0.01 -0.01 0.57 0.51 0.83 0.64 0.59 2.57 0.01 0.26 0.16 0.44 0.02 0.92 0.00 0.01 0.80 -0.13 0.00 1.11 0.00 4.65 3.10