#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1111 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200017.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_7200017 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 2020-10-21T13:57 _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 94.7902(27) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.6442(3) _cell_length_b 11.6134(4) _cell_length_c 4.07822(22) _cell_measurement_pressure 2.276e7(5) _cell_measurement_temperature 293 _cell_volume 219.19(2) _computing_data_reduction Fit2D _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _diffrn_ambient_pressure 2.276e7(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 5.9953 _exptl_crystal_description 'white powder' _pd_block_id 2020-10-21T13:57|clau1_019rietveld||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 2020-10-21T13:57 _pd_proc_ls_background_function ; Background function: "chebyschev" function with 15 terms: 755.3(9), 400(4), -193(16), -692(31), 2.11(8)e3, 6.38(6)e3, -1.331(10)e4, -23835(12), 3.657(5)e4, 4.032(5)e4, -5.012(9)e4, -3.210(4)e4, 3.382(11)e4, 9.81(6)e3, -8.97(11)e3, ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 6 Coefficients: 0:0:C(6,6) = 0.110(18); 0:0:C(4,4) = 0.347(17); 0:0:C(6,-2) = 0.062(22); 0:0:C(2,-2) = 0.051(12); 0:0:C(4,-4) = -0.146(16); 0:0:C(2,2) = 0.402(12); 0:0:C(4,0) = -0.377(15); 0:0:C(6,-6) = -0.140(22); 0:0:C(6,4) = -0.240(21); 0:0:C(4,2) = -0.378(16); 0:0:C(6,2) = -0.051(21); 0:0:C(6,-4) = 0.086(16); 0:0:C(6,0) = -0.057(19); 0:0:C(2,0) = -0.274(11); 0:0:C(4,-2) = -0.084(18); ; _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 4.22(25)e3, -6.6(4)e2, 29.9(18), 3.26(29), 8(7), 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 0.00884 _pd_proc_ls_prof_wR_expected 0.03534 _pd_proc_ls_prof_wR_factor 0.01352 _refine_ls_goodness_of_fit_all 0.390 _refine_ls_matrix_type full _refine_ls_number_parameters 57 _refine_ls_R_Fsqd_factor 0.03647 _refine_ls_shift/su_max 0.0014 _refine_ls_wR_factor_obs 0.01360 _reflns_d_resolution_high 1.075 _reflns_d_resolution_low 5.807 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min -3 _reflns_number_total 184 _cod_data_source_file d0ce01401j3.cif _cod_data_source_block clau1_019rietveld _cod_original_cell_volume 219.188(9) _cod_database_code 7200017 _refine_ls_r_f_factor 0.02254 _gsas_proc_ls_prof_r_b_factor 0.01478 _gsas_proc_ls_prof_wr_b_factor 0.02477 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 0.2825(7) 0.08471(22) 0.0748(6) 1.000 Uiso 0.0079(12) 4 As2 As 0.3174(5) 0.35722(27) 0.0292(6) 1.000 Uiso 0.0079 4 O3 O 0.4602(17) 0.2186(3) 0.100(3) 1.000 Uiso 0.0079 4 O4 O 0.6514(18) 0.4239(10) 0.1564(14) 1.000 Uiso 0.0079 4 O5 O -0.0801(15) 0.1221(15) 0.1234(13) 1.000 Uiso 0.0079 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 103.2(6) 1_555 1_555 4_454 yes O3 As1 O5 102.9(6) 1_555 1_555 1_555 yes O4 As1 O5 82.4(3) 4_454 1_555 1_555 yes O3 As2 O4 92.5(5) 1_555 1_555 1_555 yes O3 As2 O5 98.7(9) 1_555 1_555 4_554 yes O4 As2 O5 85.3(3) 1_555 1_555 4_554 yes As1 O3 As2 129.2(4) 1_555 1_555 1_555 yes As1 O4 As2 118.7(4) 4_555 1_555 1_555 yes As1 O5 As2 118.0(4) 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 1.759(4) 1_555 1_555 yes As1 O4 1.766(4) 1_555 4_454 yes As1 O5 1.766(4) 1_555 1_555 yes As2 O3 1.756(4) 1_555 1_555 yes As2 O4 1.772(4) 1_555 1_555 yes As2 O5 1.776(4) 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 108.56238 0 0 0 0.01320 105.6742 0 0 0 0.02201 105.97122 0 0 0 0.03081 105.56593 0 0 0 0.03961 104.96508 0 0 0 0.04841 104.65704 0 0 0 0.05721 105.29057 0 0 0 0.06602 105.11808 0 0 0 0.07482 103.98846 0 0 0 0.08362 104.24463 0 0 0 0.09242 105.46873 0 0 0 0.10122 107.29554 0 0 0 0.11003 107.96948 0 0 0 0.11883 107.0472 0 0 0 0.12763 104.48574 0 0 0 0.13643 103.19267 0 0 0 0.14523 102.83678 0 0 0 0.15404 104.03154 0 0 0 0.16284 104.47717 0 0 0 0.17164 104.15057 0 0 0 0.18044 103.72358 0 0 0 0.18925 103.85849 0 0 0 0.19805 105.15442 0 0 0 0.20685 105.01537 0 0 0 0.21565 105.968 0 0 0 0.22445 106.26803 0 0 0 0.23326 106.13245 0 0 0 0.24206 105.22614 0 0 0 0.25086 106.50852 0 0 0 0.25966 108.46779 0 0 0 0.26846 109.12488 0 0 0 0.27727 108.71268 0 0 0 0.28607 107.92706 0 0 0 0.29487 108.36202 0 0 0 0.30367 108.22986 0 0 0 0.31248 108.66679 0 0 0 0.32128 109.46313 0 0 0 0.33008 109.67529 0 0 0 0.33888 109.07983 0 0 0 0.34768 108.38263 0 0 0 0.35649 107.09619 0 0 0 0.36529 108.1059 0 0 0 0.37409 109.16544 0 0 0 0.38289 108.87514 0 0 0 0.39169 107.41896 0 0 0 0.40050 108.30423 0 0 0 0.40930 108.33077 0 0 0 0.41810 108.9987 0 0 0 0.42690 108.36639 0 0 0 0.43570 108.7835 0 0 0 0.44451 108.49641 0 0 0 0.45331 108.39822 0 0 0 0.46211 107.88007 0 0 0 0.47091 106.55833 0 0 0 0.47972 105.7188 0 0 0 0.48852 105.49575 0 0 0 0.49732 106.89581 0 0 0 0.50612 108.09106 0 0 0 0.51492 109.19527 0 0 0 0.52373 109.0592 0 0 0 0.53253 108.81855 0 0 0 0.54133 108.06443 0 0 0 0.55013 107.89927 0 0 0 0.55893 108.15273 0 0 0 0.56774 108.01586 0 0 0 0.57654 108.08515 0 0 0 0.58534 108.16534 0 0 0 0.59414 108.79286 0 0 0 0.60295 108.73172 0 0 0 0.61175 109.3441 0 0 0 0.62055 109.23632 0 0 0 0.62935 109.54756 0 0 0 0.63815 109.21485 0 0 0 0.64696 109.76171 0 0 0 0.65576 110.06131 0 0 0 0.66456 109.8401 0 0 0 0.67336 109.17464 0 0 0 0.68216 109.00216 0 0 0 0.69097 109.36903 0 0 0 0.69977 109.47163 0 0 0 0.70857 109.49057 0 0 0 0.71737 109.74869 0 0 0 0.72617 110.48663 0 0 0 0.73498 111.29036 0 0 0 0.74378 111.62447 0 0 0 0.75258 112.07484 0 0 0 0.76138 111.79097 0 0 0 0.77019 110.94129 0 0 0 0.77899 110.97435 0 0 0 0.78779 110.52331 0 0 0 0.79659 110.92474 0 0 0 0.80539 111.47697 0 0 0 0.81420 111.99084 0 0 0 0.82300 112.37794 0 0 0 0.83180 112.68162 0 0 0 0.84060 112.51654 0 0 0 0.84940 111.78715 0 0 0 0.85821 111.91814 0 0 0 0.86701 112.55602 0 0 0 0.87581 112.92494 0 0 0 0.88461 115.36749 0 0 0 0.89342 118.6445 0 0 0 0.90222 120.14384 0 0 0 0.91102 118.90803 0 0 0 0.91982 117.75785 0 0 0 0.92862 118.01474 0 0 0 0.93743 121.45532 0 0 0 0.94623 123.98097 0 0 0 0.95503 122.92755 0 0 0 0.96383 122.21278 0 0 0 0.97263 122.72551 0 0 0 0.98144 123.03294 0 0 0 0.99024 120.52274 0 0 0 0.99904 120.08214 0 0 0 1.00784 126.18934 0 0 0 1.01664 135.66315 0 0 0 1.02545 142.14484 0 0 0 1.03425 147.70758 0 0 0 1.04305 154.46144 0 0 0 1.05185 163.95624 0 0 0 1.06066 170.81859 0 0 0 1.06946 179.97771 0 0 0 1.07826 186.25085 0 0 0 1.08706 193.48955 0 0 0 1.09586 201.90025 0 0 0 1.10467 211.20804 0 0 0 1.11347 219.45697 0 0 0 1.12227 222.81032 0 0 0 1.13107 227.93521 0 0 0 1.13987 233.0925 0 0 0 1.14868 237.89064 0 0 0 1.15748 240.06522 0 0 0 1.16628 243.15536 0 0 0 1.17508 245.53215 0 0 0 1.18389 248.54057 0 0 0 1.19269 250.54649 0 0 0 1.20149 252.23708 0 0 0 1.21029 254.10089 0 0 0 1.21909 257.23276 0 0 0 1.22790 259.42291 0 0 0 1.23670 261.24231 0 0 0 1.24550 262.78534 0 0 0 1.25430 264.02039 0 0 0 1.26310 265.04105 0 0 0 1.27191 267.46884 0 0 0 1.28071 268.97409 0 0 0 1.28951 270.77603 0 0 0 1.29831 272.65717 0 0 0 1.30711 274.66806 0 0 0 1.31592 276.59204 0 0 0 1.32472 277.87219 0 0 0 1.33352 279.36658 0 0 0 1.34232 280.59698 0 0 0 1.35113 282.2045 0 0 0 1.35993 282.97086 0 0 0 1.36873 284.23499 0 0 0 1.37753 285.79773 0 0 0 1.38633 285.92947 0 0 0 1.39514 287.48331 0 0 0 1.40394 289.66061 0 0 0 1.41274 292.53033 0 0 0 1.42154 293.87546 0 0 0 1.43034 295.62833 0 0 0 1.43915 296.63855 0 0 0 1.44795 297.39929 0 0 0 1.45675 297.19385 0 0 0 1.46555 297.46436 0 0 0 1.47436 299.14066 0 0 0 1.48316 299.81219 0 0 0 1.49196 301.11853 0 0 0 1.50076 302.27142 0 0 0 1.50956 303.52789 0 0 0 1.51837 304.08112 0 0 0 1.52717 305.91843 0 0 0 1.53597 307.10663 0 0 0 1.54477 307.21542 0 0 0 1.55357 307.75229 0 0 0 1.56238 308.46198 0 0 0 1.57118 310.55145 0 0 0 1.57998 311.30072 0 0 0 1.58878 312.66324 0 0 0 1.59758 313.84073 0 0 0 1.60639 313.57449 0 0 0 1.61519 313.90109 0 0 0 1.62399 313.4866 0 0 0 1.63279 314.01312 0 0 0 1.64160 315.49997 0 0 0 1.65040 318.01117 0 0 0 1.65920 319.57394 0 0 0 1.66800 319.33362 0 0 0 1.67680 319.76901 0 0 0 1.68561 320.42084 0 0 0 1.69441 321.11548 0 0 0 1.70321 320.80215 0 0 0 1.71201 321.09598 0 0 0 1.72081 321.63541 0 0 0 1.72962 322.35751 0 0 0 1.73842 323.64246 0 0 0 1.74722 325.13721 0 0 0 1.75602 325.22614 0 0 0 1.76483 325.54529 0 0 0 1.77363 326.57944 0 0 0 1.78243 327.90549 0 0 0 1.79123 328.71548 0 0 0 1.80003 330.42813 0 0 0 1.80884 331.76727 0 0 0 1.81764 333.18085 0 0 0 1.82644 332.49985 0 0 0 1.83524 332.20316 0 0 0 1.84404 333.39069 0 0 0 1.85285 334.56439 0 0 0 1.86165 334.85904 0 0 0 1.87045 334.9162 0 0 0 1.87925 336.22888 0 0 0 1.88805 337.54303 0 0 0 1.89686 338.13904 0 0 0 1.90566 337.87711 0 0 0 1.91446 337.71198 0 0 0 1.92326 338.07932 0 0 0 1.93207 339.65204 0 0 0 1.94087 340.68033 0 0 0 1.94967 341.42838 0 0 0 1.95847 341.95377 0 0 0 1.96727 342.80417 0 0 0 1.97608 344.26532 0 0 0 1.98488 345.21179 0 0 0 1.99368 345.69003 0 0 0 2.00248 344.48111 0 0 0 2.01128 344.45081 0 0 0 2.02009 344.95255 0 0 0 2.02889 345.73465 0 0 0 2.03769 346.81924 0 0 0 2.04649 347.60388 0 0 0 2.05530 347.91705 0 0 0 2.06410 348.96286 0 0 0 2.07290 350.52271 0 0 0 2.08170 350.97763 0 0 0 2.09050 350.97253 0 0 0 2.09931 351.86859 0 0 0 2.10811 352.92886 0 0 0 2.11691 353.86075 0 0 0 2.12571 354.25446 0 0 0 2.13451 354.91083 0 0 0 2.14332 355.14755 0 0 0 2.15212 354.93558 0 0 0 2.16092 355.26569 0 0 0 2.16972 355.5488 0 0 0 2.17852 356.71915 0 0 0 2.18733 357.6514 0 0 0 2.19613 358.64273 0 0 0 2.20493 358.43832 0 0 0 2.21373 358.50073 0 0 0 2.22254 359.46487 0 0 0 2.23134 359.63742 0 0 0 2.24014 359.61542 0 0 0 2.24894 359.42627 0 0 0 2.25774 361.082 0 0 0 2.26655 362.0722 0 0 0 2.27535 362.5563 0 0 0 2.28415 362.04303 0 0 0 2.29295 362.85272 0 0 0 2.30175 363.77109 0 0 0 2.31056 364.27588 0 0 0 2.31936 364.09268 0 0 0 2.32816 364.01651 0 0 0 2.33696 364.1445 0 0 0 2.34576 365.38766 0 0 0 2.35457 365.42361 0 0 0 2.36337 365.61145 0 0 0 2.37217 365.69547 0 0 0 2.38097 365.96899 0 0 0 2.38978 366.54834 0 0 0 2.39858 367.36111 0 0 0 2.40738 368.09573 0 0 0 2.41618 369.35849 0 0 0 2.42498 370.32367 0 0 0 2.43379 370.40619 0 0 0 2.44259 370.16882 0 0 0 2.45139 369.71555 0 0 0 2.46019 370.70825 0 0 0 2.46899 370.81497 0 0 0 2.47780 371.84085 0 0 0 2.48660 372.93991 0 0 0 2.49540 374.32193 0 0 0 2.50420 374.49155 0 0 0 2.51301 373.53775 0 0 0 2.52181 374.52402 0 0 0 2.53061 375.63147 0 0 0 2.53941 376.45126 0 0 0 2.54821 376.08768 0 0 0 2.55702 376.11267 0 0 0 2.56582 376.62494 0 0 0 2.57462 376.21097 0 0 0 2.58342 376.46164 0 0 0 2.59222 377.10486 0 0 0 2.60103 378.33478 0 0 0 2.60983 378.5639 0 0 0 2.61863 378.73813 0 0 0 2.62743 378.26874 0 0 0 2.63624 377.7854 0 0 0 2.64504 378.57562 0 0 0 2.65384 380.07611 0 0 0 2.66264 381.43893 0 0 0 2.67144 381.04312 0 0 0 2.68025 380.21259 0 0 0 2.68905 380.73941 0 0 0 2.69785 381.46912 0 0 0 2.70665 382.32593 0 0 0 2.71545 383.14056 0 0 0 2.72426 383.13873 379.011328 378.971041 0.002610021 2.73306 382.76907 379.78406 379.743471 0.002612541 2.74186 383.63635 380.532925 380.492029 0.002606635 2.75066 384.48676 381.293856 381.217455 0.00260087 2.75946 384.62067 381.997289 381.920448 0.002599964 2.76827 384.23489 382.679047 382.601762 0.002602575 2.77707 383.99188 383.339798 383.262063 0.002604222 2.78587 384.16998 383.980206 383.902016 0.002603014 2.79467 384.70386 384.600931 384.522281 0.002599402 2.80348 385.25647 385.202631 385.123515 0.002595673 2.81228 385.34119 385.78593 385.706344 0.002595103 2.82108 386.28696 386.351436 386.271373 0.002588749 2.82988 386.5632 386.899728 386.819182 0.002586899 2.83868 387.95575 387.431426 387.350391 0.002577614 2.84749 388.46155 387.947081 387.865552 0.002574257 2.85629 387.96848 388.447248 388.365219 0.002577529 2.86509 388.11322 388.932464 388.849928 0.002576568 2.87389 388.61722 389.403258 389.320209 0.002573226 2.88269 389.47055 389.860156 389.776587 0.002567588 2.89150 389.53058 390.30366 390.219564 0.002567193 2.90030 389.07483 390.734255 390.649625 0.0025702 2.90910 389.11581 391.152403 391.067233 0.002569929 2.91790 389.57867 391.558598 391.472881 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8.87694 620.57715 615.837096 605.812507 0.001611403 8.88574 621.59015 616.113264 606.214885 0.001608777 8.89454 622.16718 616.401393 606.616537 0.001607285 8.90334 622.72162 616.70119 607.017558 0.001605854 8.91215 623.53625 617.012409 607.417896 0.001603756 8.92095 624.07806 617.334785 607.817557 0.001602364 8.92975 625.04657 617.66844 608.216499 0.001599881 8.93855 626.74335 618.013574 608.614817 0.001595549 8.94736 628.6239 618.370699 609.01246 0.001590776 8.95616 630.19122 618.741441 609.40939 0.00158682 8.96496 631.56018 619.126937 609.805699 0.00158338 8.97376 631.84589 619.531055 610.201349 0.001582664 8.98256 631.73859 619.959095 610.596287 0.001582933 8.99137 632.62164 620.4203 610.990612 0.001580724 9.00017 633.87567 620.922765 611.38428 0.001577596 9.00897 634.33124 621.477425 611.777254 0.001576463 9.01777 634.74902 622.095988 612.169618 0.001575426 9.02657 634.987 622.786337 612.561333 0.001574835 9.03538 634.50433 623.543452 612.952403 0.001576033 9.04418 633.80835 624.350243 613.34279 0.001577764 9.05298 633.53528 625.160488 613.732579 0.001578444 9.06178 634.04962 625.89297 614.121731 0.001577164 9.07058 634.58478 626.451206 614.51021 0.001575834 9.07939 634.34314 626.790683 614.898099 0.001576434 9.08819 633.45892 626.959841 615.285362 0.001578634 9.09699 633.04321 627.055621 615.671962 0.001579671 9.10579 633.94067 627.158762 616.057981 0.001577435 9.11460 635.27173 627.314407 616.443385 0.00157413 9.12340 635.59393 627.540818 616.828137 0.001573332 9.13220 635.08936 627.840455 617.212319 0.001574582 9.14100 635.2962 628.206904 617.595895 0.001574069 9.14980 635.4903 628.630097 617.978832 0.001573588 9.15861 635.55835 629.099513 618.361209 0.00157342 9.16741 635.37317 629.605526 618.742994 0.001573878 9.17621 636.16595 630.14034 619.124188 0.001571917 9.18501 635.82855 630.70055 619.504757 0.001572751 9.19381 636.40948 631.282607 619.884784 0.001571315 9.20262 637.21558 631.886023 620.264233 0.001569328 9.21142 637.3985 632.510109 620.643071 0.001568877 9.22022 637.04193 633.155838 621.021378 0.001569755 9.22902 636.9325 633.823757 621.39912 0.001570025 9.23782 637.77301 634.515051 621.776258 0.001567956 9.24663 639.26379 635.230979 622.152888 0.001564299 9.25543 640.7757 635.973419 622.528962 0.001560608 9.26423 641.73096 636.744235 622.904447 0.001558285 9.27303 642.40948 637.546275 623.279431 0.00155664 9.28184 643.90771 638.381327 623.653882 0.001553018 9.29064 646.02991 639.252594 624.027795 0.001547916 9.29944 647.45789 640.163041 624.401138 0.001544502 9.30824 648.09723 641.116787 624.773999 0.001542978 9.31704 649.8598 642.117926 625.146346 0.001538793 9.32585 651.45483 643.171186 625.518131 0.001535026 9.33465 652.79535 644.28211 625.88945 0.001531874 9.34345 652.7655 645.457158 626.260265 0.001531944 9.35225 653.10596 646.702614 626.630542 0.001531145 9.36105 653.50757 648.027251 627.000363 0.001530204 9.36986 654.04388 649.44029 627.369695 0.001528949 9.37866 654.01001 650.952339 627.738505 0.001529029 9.38746 654.08344 652.576203 628.106873 0.001528857 9.39626 654.3067 654.326323 628.474767 0.001528335 9.40507 654.58789 656.219819 628.842193 0.001527679 9.41387 655.21368 658.276271 629.209118 0.00152622 9.42267 657.13678 660.519921 629.575622 0.001521753 9.43147 658.48444 662.978553 629.941673 0.001518639 9.44027 659.95862 665.685265 630.30724 0.001515247 9.44908 661.82013 668.681021 630.672401 0.001510985 9.45788 664.65979 672.013987 631.037126 0.001504529 9.46668 667.89874 675.742827 631.401381 0.001497233 9.47548 672.04559 679.941178 631.765249 0.001487994 9.48428 676.39166 684.698652 632.128695 0.001478433 9.49309 682.00647 690.128022 632.49169 0.001466262 9.50189 688.46442 696.375951 632.854312 0.001452508 9.51069 695.73956 703.636337 633.21653 0.001437319 9.51949 705.60449 712.179594 633.578349 0.001417225 9.52829 717.61603 722.403806 633.939739 0.001393503 9.53710 732.2373 734.933248 634.300779 0.001365677 9.54590 751.05536 750.763774 634.661437 0.00133146 9.55470 773.87524 771.492743 635.021682 0.001292198 9.56350 805.11115 799.611762 635.381594 0.001242065 9.57231 841.88342 838.774105 635.741141 0.001187813 9.58111 894.09491 893.911876 636.100289 0.001118449 9.58991 959.77979 971.043272 636.459128 0.001041906 9.59871 1057.0414 1076.459792 636.817616 0.000946037 9.60751 1179.1586 1215.322567 637.175721 0.000848062 9.61632 1350.7588 1389.601494 637.533531 0.000740325 9.62512 1549.6805 1594.961882 637.891014 0.000645294 9.63392 1773.7401 1816.110836 638.248169 0.00056378 9.64272 2013.6271 2020.928249 638.604965 0.000496616 9.65152 2215.0542 2160.440153 638.961488 0.000451456 9.66033 2299.6125 2187.95902 639.317709 0.000434856 9.66913 2205.0627 2092.934021 639.673583 0.000453502 9.67793 1978.5713 1910.234562 640.029202 0.000505415 9.68673 1704.8386 1691.781147 640.384532 0.000586566 9.69553 1457.0741 1477.822223 640.739541 0.000686307 9.70434 1248.2084 1290.11523 641.094308 0.000801148 9.71314 1091.6411 1136.992091 641.448803 0.000916052 9.72194 975.85358 1018.723839 641.802995 0.001024744 9.73074 894.49359 931.189872 642.156963 0.001117951 9.73955 836.17139 868.37219 642.510676 0.001195927 9.74835 794.72589 824.005051 642.86414 0.001258295 9.75715 764.63739 792.643572 643.217324 0.001307809 9.76595 741.72894 770.07899 643.570306 0.001348201 9.77475 723.79999 753.36004 643.923057 0.001381597 9.78356 710.18542 740.545698 644.275546 0.001408083 9.79236 700.49335 730.414076 644.627851 0.001427565 9.80116 692.67035 722.209993 644.979942 0.001443688 9.80996 686.82452 715.455483 645.331787 0.001455976 9.81876 682.35394 709.834481 645.683466 0.001465515 9.82757 678.51965 705.127849 646.034948 0.001473797 9.83637 675.81329 701.174666 646.386202 0.001479699 9.84517 673.73956 697.851203 646.737307 0.001484253 9.85397 671.26831 695.061802 647.088231 0.001489717 9.86278 669.09528 692.730864 647.438981 0.001494555 9.87158 667.96503 690.79798 647.789527 0.001497084 9.88038 667.81866 689.215256 648.139945 0.001497412 9.88918 667.84833 687.944836 648.490206 0.001497346 9.89798 667.323 686.957471 648.84028 0.001498525 9.90679 666.79089 686.230785 649.190243 0.001499721 9.91559 666.9566 685.749096 649.540065 0.001499348 9.92439 667.24207 685.503052 649.889713 0.001498706 9.93319 667.71722 685.489663 650.239275 0.00149764 9.94199 667.99408 685.713854 650.588709 0.001497019 9.95080 669.17682 686.189726 650.937985 0.001494373 9.95960 670.177 686.944149 651.287188 0.001492143 9.96840 671.6554 688.019147 651.636288 0.001488859 9.97720 673.39276 689.475048 651.985281 0.001485017 9.98600 676.60938 691.39043 652.334138 0.001477958 9.99481 680.14453 693.859974 652.682943 0.001470276 10.00361 684.33984 696.984823 653.031678 0.001461262 10.01241 688.27429 700.861507 653.380262 0.001452909 10.02121 694.51605 705.570218 653.728849 0.001439852 10.03002 703.13007 711.152803 654.077326 0.001422212 10.03882 713.70575 717.595327 654.4257 0.001401138 10.04762 725.70526 724.832057 654.774093 0.00137797 10.05642 739.22339 732.87608 655.122391 0.001352771 10.06522 755.41852 742.208821 655.470641 0.00132377 10.07403 774.83289 754.149256 655.818846 0.001290601 10.08283 797.89044 770.777077 656.167052 0.001253305 10.09163 825.87793 794.50373 656.515184 0.001210833 10.10043 859.65509 827.665246 656.863248 0.001163257 10.10923 898.21252 872.12156 657.211367 0.001113322 10.11804 941.62445 928.639821 657.559427 0.001061995 10.12684 993.9259 996.102728 657.907473 0.001006111 10.13564 1053.3035 1070.218934 658.25551 0.000949394 10.14444 1108.2172 1141.712582 658.603581 0.00090235 10.15325 1163.2589 1195.475645 658.951574 0.000859654 10.16205 1180.8492 1215.29029 659.299611 0.000846848 10.17085 1178.3505 1194.816138 659.647698 0.000848644 10.17965 1141.0355 1143.524414 659.99572 0.000876397 10.18845 1087.1301 1078.850291 660.34384 0.000919853 10.19726 1026.8461 1015.814328 660.691944 0.000973856 10.20606 978.21716 963.534683 661.040116 0.001022268 10.21486 937.21509 926.400202 661.388241 0.001066991 10.22366 912.35596 905.549927 661.736444 0.001096063 10.23246 899.10315 899.854441 662.084727 0.001112219 10.24127 892.38318 906.212109 662.432977 0.001120595 10.25007 892.1524 919.495358 662.781356 0.001120885 10.25887 896.63757 932.312465 663.129751 0.001115278 10.26767 898.46655 936.253978 663.478204 0.001113007 10.27647 892.651 925.802851 663.82672 0.001120259 10.28528 877.75574 901.975535 664.175303 0.001139269 10.29408 854.56525 870.654391 664.523958 0.001170186 10.30288 830.4469 837.993678 664.872687 0.001204171 10.31168 805.94257 807.991285 665.221536 0.001240783 10.32048 788.11176 782.60747 665.570388 0.001268856 10.32929 774.76001 762.42939 665.919407 0.001290722 10.33809 767.1344 747.272005 666.268478 0.001303553 10.34689 761.30872 736.537626 666.617643 0.001313528 10.35569 758.9801 729.499177 666.966906 0.001317558 10.36450 759.00623 725.520034 667.316272 0.001317512 10.37330 763.04108 724.190946 667.665783 0.001310545 10.38210 769.48346 725.404524 668.015324 0.001299573 10.39090 776.19214 729.365047 668.365058 0.001288341 10.39971 785.06824 736.52713 668.714869 0.001273775 10.40851 795.21313 747.48258 669.06476 0.001257525 10.41731 805.17847 762.794129 669.414853 0.001241961 10.42611 816.16516 782.726658 669.765034 0.001225242 10.43491 828.09778 806.975605 670.115345 0.001207587 10.44371 842.05212 834.200944 670.465788 0.001187575 10.45252 859.83978 861.435222 670.816408 0.001163007 10.46132 879.64288 883.547924 671.167128 0.001136825 10.47012 890.84576 894.237952 671.51795 0.001122529 10.47892 893.93958 889.531931 671.868998 0.001118644 10.48773 881.79852 871.013366 672.220154 0.001134046 10.49653 859.30042 844.436952 672.571462 0.001163737 10.50533 831.1272 815.713658 672.922924 0.001203185 10.51413 802.8667 788.758212 673.274543 0.001245537 10.52293 776.55054 765.527958 673.626321 0.001287746 10.53174 756.43549 746.698524 673.978262 0.00132199 10.54054 740.0437 732.151622 674.330409 0.001351272 10.54934 728.1087 721.347024 674.682642 0.001373421 10.55814 718.58588 713.54202 675.035126 0.001391622 10.56695 710.87573 707.990577 675.387743 0.001406716 10.57575 705.67865 704.045008 675.740534 0.001417076 10.58455 701.63831 701.201717 676.093503 0.001425236 10.59335 698.57709 699.104039 676.446651 0.001431481 10.60215 696.18182 697.512528 676.800021 0.001436406 10.61096 694.59692 696.275366 677.153494 0.001439684 10.61976 693.47626 695.295659 677.507234 0.00144201 10.62856 692.39117 694.511977 677.861121 0.00144427 10.63736 691.30804 693.883456 678.215199 0.001446533 10.64616 690.04553 693.381115 678.569468 0.00144918 10.65497 689.28027 692.983896 678.923931 0.001450789 10.66377 689.16083 692.675223 679.27859 0.00145104 10.67257 689.58984 692.442229 679.633446 0.001450137 10.68137 689.79163 692.27443 679.988541 0.001449713 10.69017 689.23206 692.163235 680.343796 0.00145089 10.69898 688.70728 692.101656 680.699253 0.001451996 10.70778 688.39856 692.083764 681.054914 0.001452647 10.71658 688.97351 692.104808 681.41078 0.001451435 10.72538 689.74182 692.160654 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34.85199 210.85001 0 0 0 34.86079 207.8324 0 0 0 34.86960 216.90982 0 0 0 34.87840 236.61421 0 0 0 34.88720 238.01364 0 0 0 34.89600 233.89912 0 0 0 34.90481 217.75348 0 0 0 34.91361 204.72871 0 0 0 34.92241 199.39238 0 0 0 34.93121 196.8707 0 0 0 34.94001 203.18672 0 0 0 34.94882 206.40349 0 0 0 34.95762 208.6832 0 0 0 34.96642 210.57689 0 0 0 34.97522 207.85495 0 0 0 34.98402 206.27777 0 0 0 34.99283 211.4664 0 0 0 35.00163 215.19148 0 0 0 35.01043 210.60207 0 0 0 35.01923 195.37401 0 0 0 35.02804 188.96242 0 0 0 35.03684 199.17041 0 0 0 35.04564 208.14981 0 0 0 35.05444 208.65622 0 0 0 35.06324 206.5952 0 0 0 35.07205 205.52773 0 0 0 35.08085 206.45195 0 0 0 35.08965 204.70157 0 0 0 35.09845 205.22362 0 0 0 35.10725 213.26903 0 0 0 35.11606 213.59482 0 0 0 35.12486 209.23 0 0 0 35.13366 198.68068 0 0 0 35.14246 203.75021 0 0 0 35.15126 213.43677 0 0 0 35.16007 215.52328 0 0 0 35.16887 216.19958 0 0 0 35.17767 206.95207 0 0 0 35.18647 204.57703 0 0 0 35.19528 212.98026 0 0 0 35.20408 219.01569 0 0 0 loop_ _gsas_i100_meas 2.04 16.17 10.10 0.52 8.85 1.25 100.00 12.21 65.20 30.43 84.20 27.07 2.27 0.48 72.01 92.65 1.70 57.90 23.99 25.90 7.57 0.00 2.58 8.37 4.82 64.87 4.44 59.62 9.44 1.24 1.36 0.01 0.21 6.89 2.85 0.16 10.26 5.37 7.97 30.57 35.91 11.23 9.43 0.03 8.18 1.23 0.00 0.91 22.65 0.68 8.63 10.30 0.74 21.48 9.71 11.99 1.19 6.17 10.52 0.09 20.23 11.59 0.16 0.58 2.61 1.96 3.55 3.68 5.24 1.22 5.55 1.99 1.40 18.07 0.09 1.32 0.04 6.63 4.74 0.59 2.98 9.82 0.01 16.24 0.61 18.21 17.84 30.47 3.92 1.59 1.11 9.28 5.98 0.75 1.54 3.64 7.43 3.91 0.06 0.56 1.57 2.86 3.05 1.64 0.00 23.36 1.00 2.52 0.67 8.83 2.76 25.01 2.66 17.47 5.04 3.80 2.66 0.04 0.02 0.13 0.98 1.49 0.29 0.97 0.08 8.59 16.37 2.74 1.09 3.18 0.01 0.02 0.01 0.07 2.60 4.22 0.10 0.59 0.80 0.47 4.68 0.00 0.02 14.36 9.63 0.05 1.82 0.22 11.49 0.34 2.00 2.71 0.22 0.66 0.17 1.96 2.59 3.23 7.16 1.08 4.45 0.92 1.22 2.13 1.97 0.05 2.87 0.69 3.79 1.40 1.86 1.15 0.15 3.92 0.02 0.05 0.29 0.73 0.48 0.26 0.04 0.43 0.00 0.04