#------------------------------------------------------------------------------
#$Date: 2021-05-11 07:49:45 +0300 (Tue, 11 May 2021) $
#$Revision: 265086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022377
loop_
_publ_author_name
'Hong, Stephanie J.'
'Li, Jun'
'Subramanian, Mas A.'
_publ_section_title
;
Crystal structure refinement of magnesium zinc divanadate, MgZnV2O7, from
powder X-ray diffraction data
;
_journal_coeditor_code WM5602
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 588
_journal_page_last 591
_journal_paper_doi 10.1107/S2056989021004503
_journal_volume 77
_journal_year 2021
_chemical_formula_analytical MgZnV2O7
_chemical_formula_iupac 'Mg Zn V2 O7'
_chemical_formula_moiety 'Mg Zn V2 O7'
_chemical_formula_structural MgZnV2O7
_chemical_formula_sum 'Mg O7 V2 Zn'
_chemical_formula_weight 303.56
_chemical_name_common 'magnesium zinc divanadium oxide'
_chemical_name_systematic
;
Magnesium zinc divanadate
;
_space_group_IT_number 12
_space_group_name_Hall '-C 2y'
_space_group_name_H-M_alt 'C 1 2/m 1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90.0
_cell_angle_beta 98.5748(5)
_cell_angle_gamma 90.0
_cell_formula_units_Z 6
_cell_length_a 10.32882(7)
_cell_length_b 8.50126(5)
_cell_length_c 9.30814(6)
_cell_measurement_temperature 298
_cell_volume 808.193(9)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_data_collection
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_data_reduction
;
X'Pert HighScore Plus (PANalytical, 2011)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and CRYSTALS (Betteridge et al.,
2003)
;
_diffrn_ambient_temperature 298
_diffrn_detector 'PIXcel 3D 2x2'
_diffrn_measurement_device_type 'PANalytical Empyrean'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu k\a~1~'
_diffrn_radiation_wavelength 1.5405
_diffrn_source 'sealed X-ray tube'
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_diffrn 3.743
_exptl_crystal_description powder
_exptl_crystal_F_000 864.0
_pd_block_id
2020-11-15T11:35|MZVO_KA1|Stephanie_Jinhwa_Hong|
_pd_calc_method 'Rietveld Refinement'
_pd_char_colour yellow
_pd_meas_2theta_range_inc 0.01313
_pd_meas_2theta_range_max 119.99101
_pd_meas_2theta_range_min 5.0116
_pd_meas_number_of_points 8758
_pd_meas_scan_method step
_pd_phase_name MgZnV2O7
_pd_proc_2theta_range_inc 0.01313
_pd_proc_2theta_range_max 119.99101
_pd_proc_2theta_range_min 5.0116
_pd_proc_info_datetime 2021-03-28T22:01:26
_pd_proc_info_excluded_regions
;
The background is too high at low angles and there was no Bragg's peaks.
;
_pd_proc_ls_background_function
; GSAS Background function number 1 with 32 terms.
Shifted Chebyshev function of 1st kind
1: 684.144 2: -705.826 3: 591.845 4: -383.442
5: 271.953 6: -144.446 7: 80.6035 8: -57.5987
9: 36.6287 10: -27.9916 11: 15.1285 12: -11.9775
13: 12.8819 14: -10.6721 15: 7.66251 16: -8.35018
17: 1.44025 18: -5.00721 19: 5.78817 20: -2.82870
21: 1.93935 22: -1.83947 23: 4.15929 24: 0.506732
25: -0.182215 26: 0.162584 27: 4.98669 28: 0.850932
29: -0.614188 30: -2.46723 31: 3.10631 32: 3.29784
;
_pd_proc_ls_peak_cutoff 0.00200
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.72861 h= 1.000 k= 1.000 l= 1.000
Prefered orientation correction range: Min= 0.62193, Max= 1.62737
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl.
Cryst.,32,281-289.
#1(GU) = 3.306 #2(GV) = 0.000 #3(GW) = 0.000
#4(GP) = 1.565 #5(LX) = 2.176 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = -0.5558 #9(sfec) = 0.00
#10(S/L) = 0.0005 #11(H/L) = 0.0005 #12(eta) = 0.7500
#13(S400 ) = 0.0E+00 #14(S040 ) = 0.0E+00 #15(S004 ) = 0.0E+00
#16(S220 ) = 0.0E+00 #17(S202 ) = 0.0E+00 #18(S022 ) = 0.0E+00
#19(S301 ) = 0.0E+00 #20(S103 ) = 0.0E+00 #21(S121 ) = 0.0E+00
Peak tails are ignored where the intensity is below 0.0020 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor 0.0545
_pd_proc_ls_prof_wR_expected 0.0423
_pd_proc_ls_prof_wR_factor 0.0763
_pd_proc_number_of_points 8758
_pd_spec_mounting 'dispersed powder'
_pd_spec_mount_mode reflection
_pd_spec_shape irregular
_pd_spec_size_axial 24.9
_pd_spec_size_equat 24.9
_pd_spec_size_thick 0.05
_refine_ls_goodness_of_fit_all 1.81
_refine_ls_matrix_type full
_refine_ls_number_parameters 40
_refine_ls_number_restraints 0
_refine_ls_shift/su_max 0.03
_refine_ls_shift/su_mean 0.00
_reflns_number_total 656
_cod_data_source_file wm5602sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 808.193(10)
_cod_original_sg_symbol_H-M 'C 2/m'
_cod_original_formula_sum 'Mg Zn V2 O7'
_cod_database_code 2022377
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 -x,-y,-z
4 +x,-y,+z
5 +x+1/2,+y+1/2,+z
6 -x+1/2,+y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mg Mg1 0.3477(3) 0.8175(3) 0.2035(3) 0.0069(3) Uiso 0.508(4) 8
Mg Mg2 0.0 0.8191(5) 0.5 0.0069(3) Uiso 0.484(7) 4
Zn Zn1 0.3477(3) 0.8175(3) 0.2035(3) 0.0069(3) Uiso 0.492(4) 8
Zn Zn2 0.0 0.8191(5) 0.5 0.0069(3) Uiso 0.516(7) 4
V V1 0.0517(4) 0.0 0.1885(4) 0.0069(3) Uiso 1.0 4
V V2 0.3777(4) 0.0 0.8892(4) 0.0069(3) Uiso 1.0 4
V V3 0.6962(4) 0.0 0.4938(4) 0.0069(3) Uiso 1.0 4
O O1 0.4041(12) 0.0 0.6850(12) 0.0070(8) Uiso 1.0 4
O O2 0.0 0.0 0.0 0.0070(8) Uiso 1.0 2
O O3 0.0123(9) 0.1586(10) 0.7538(9) 0.0070(8) Uiso 1.0 8
O O4 0.2787(9) 0.1666(10) 0.8864(9) 0.0070(8) Uiso 1.0 8
O O5 0.3613(10) 0.1678(11) 0.4382(10) 0.0070(8) Uiso 1.0 8
O O6 0.1338(13) 0.0 0.5091(13) 0.0070(8) Uiso 1.0 4
O O7 0.4380(14) 0.0 0.1072(12) 0.0070(8) Uiso 1.0 4
O O8 0.2081(15) 0.0 0.2045(13) 0.0070(8) Uiso 1.0 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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg 6.0 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840
0.000 0.000 International_Tables_Vol_C
Zn 6.0 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000 58.7097 1.30410
0.000 0.000 International_Tables_Vol_C
V 12.0 10.2971 6.86570 7.35110 0.43850 2.07030 26.8938 2.05710 102.478 1.21990
0.000 0.000 International_Tables_Vol_C
O 42.0 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080
0.000 0.000 International_Tables_Vol_C
loop_
_audit_creation_method
'from EXP file using GSAS2CIF'
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
_geom_angle_publ_flag
Mg1 Mg1 Mg2 4_575 . 7_566 111.37(6) n
Mg1 Mg1 O3 4_575 . 6_556 133.1(3) n
Mg1 Mg1 O4 4_575 . 6_556 131.7(3) n
Mg1 Mg1 O5 4_575 . 4_565 86.7(2) n
Mg1 Mg1 O7 4_575 . 1_565 41.8(3) n
Mg1 Mg1 O8 4_575 . 1_565 42.9(3) n
Mg2 Mg1 O3 7_566 . 6_556 47.5(3) n
Mg2 Mg1 O4 7_566 . 6_556 110.4(3) n
Mg2 Mg1 O5 7_566 . 4_565 36.9(3) n
Mg2 Mg1 O7 7_566 . 1_565 116.7(3) n
Mg2 Mg1 O8 7_566 . 1_565 120.7(4) n
O3 Mg1 O4 6_556 . 6_556 93.5(3) n
O3 Mg1 O5 6_556 . 4_565 84.3(3) n
O3 Mg1 O7 6_556 . 1_565 103.6(5) n
O3 Mg1 O8 6_556 . 1_565 167.9(4) n
O4 Mg1 O5 6_556 . 4_565 114.4(4) n
O4 Mg1 O7 6_556 . 1_565 128.8(4) n
O4 Mg1 O8 6_556 . 1_565 94.1(4) n
O5 Mg1 O7 4_565 . 1_565 115.1(4) n
O5 Mg1 O8 4_565 . 1_565 84.0(5) n
O7 Mg1 O8 1_565 . 1_565 78.8(4) n
Mg1 Mg2 Mg1 7_566 . 8_465 137.26(13) n
Mg1 Mg2 Mg2 7_566 . 3_576 111.37(6) n
Mg1 Mg2 O3 7_566 . 3_566 147.6(2) n
Mg1 Mg2 O3 7_566 . 4_565 38.2(2) n
Mg1 Mg2 O5 7_566 . 5_455 105.2(3) n
Mg1 Mg2 O5 7_566 . 6_556 42.0(3) n
Mg1 Mg2 O6 7_566 . 1_565 89.7(3) n
Mg1 Mg2 O6 7_566 . 2_566 123.3(3) n
Mg1 Mg2 Mg2 8_465 . 3_576 111.37(6) n
Mg1 Mg2 O3 8_465 . 3_566 38.2(2) n
Mg1 Mg2 O3 8_465 . 4_565 147.6(2) n
Mg1 Mg2 O5 8_465 . 5_455 42.0(3) n
Mg1 Mg2 O5 8_465 . 6_556 105.2(3) n
Mg1 Mg2 O6 8_465 . 1_565 123.3(3) n
Mg1 Mg2 O6 8_465 . 2_566 89.7(3) n
Mg2 Mg2 O3 3_576 . 3_566 85.4(2) n
Mg2 Mg2 O3 3_576 . 4_565 85.4(2) n
Mg2 Mg2 O5 3_576 . 5_455 131.3(3) n
Mg2 Mg2 O5 3_576 . 6_556 131.3(3) n
Mg2 Mg2 O6 3_576 . 1_565 41.7(3) n
Mg2 Mg2 O6 3_576 . 2_566 41.7(3) n
O3 Mg2 O3 3_566 . 4_565 170.8(4) n
O3 Mg2 O5 3_566 . 5_455 80.2(3) n
O3 Mg2 O5 3_566 . 6_556 106.1(4) n
O3 Mg2 O6 3_566 . 1_565 85.2(4) n
O3 Mg2 O6 3_566 . 2_566 87.9(4) n
O3 Mg2 O5 4_565 . 5_455 106.1(4) n
O3 Mg2 O5 4_565 . 6_556 80.2(3) n
O3 Mg2 O6 4_565 . 1_565 87.9(4) n
O3 Mg2 O6 4_565 . 2_566 85.2(4) n
O5 Mg2 O5 5_455 . 6_556 97.3(5) n
O5 Mg2 O6 5_455 . 1_565 164.7(4) n
O5 Mg2 O6 5_455 . 2_566 91.2(4) n
O5 Mg2 O6 6_556 . 1_565 91.2(4) n
O5 Mg2 O6 6_556 . 2_566 164.7(4) n
O6 Mg2 O6 1_565 . 2_566 83.5(6) n
O3 Zn1 O4 6_556 . 6_556 93.5(3) n
O3 Zn1 O5 6_556 . 4_565 84.3(3) n
O3 Zn1 O7 6_556 . 1_565 103.6(5) n
O3 Zn1 O8 6_556 . 1_565 167.9(4) n
O4 Zn1 O5 6_556 . 4_565 114.4(4) n
O4 Zn1 O7 6_556 . 1_565 128.8(4) n
O4 Zn1 O8 6_556 . 1_565 94.1(4) n
O5 Zn1 O7 4_565 . 1_565 115.1(4) n
O5 Zn1 O8 4_565 . 1_565 84.0(5) n
O7 Zn1 O8 1_565 . 1_565 78.8(4) n
O5 Zn2 O5 5_455 . 6_556 97.3(5) n
O5 Zn2 O6 5_455 . 1_565 164.7(4) n
O5 Zn2 O6 5_455 . 2_566 91.2(4) n
O5 Zn2 O6 6_556 . 1_565 91.2(4) n
O5 Zn2 O6 6_556 . 2_566 164.7(4) n
O6 Zn2 O6 1_565 . 2_566 83.5(6) n
O2 V1 O3 1_555 . 2_556 104.6(3) n
O2 V1 O3 1_555 . 3_556 104.6(3) n
O2 V1 O8 1_555 . 1_555 104.2(5) n
O3 V1 O3 2_556 . 3_556 111.9(8) n
O3 V1 O8 2_556 . 1_555 115.1(4) n
O3 V1 O8 3_556 . 1_555 115.1(4) n
O1 V2 O4 1_555 . 1_555 98.7(4) n
O1 V2 O4 1_555 . 4_555 98.7(4) n
O1 V2 O7 1_555 . 1_556 154.4(6) n
O1 V2 O7 1_555 . 2_656 74.5(5) n
O4 V2 O4 1_555 . 4_555 108.5(7) n
O4 V2 O7 1_555 . 1_556 96.1(4) n
O4 V2 O7 1_555 . 2_656 125.7(3) n
O4 V2 O7 4_555 . 1_556 96.1(4) n
O4 V2 O7 4_555 . 2_656 125.7(3) n
O7 V2 O7 1_556 . 2_656 79.9(7) n
O1 V3 O5 2_656 . 2_656 99.1(4) n
O1 V3 O5 2_656 . 3_656 99.1(4) n
O1 V3 O6 2_656 . 2_656 114.7(7) n
O5 V3 O5 2_656 . 3_656 113.8(8) n
O5 V3 O6 2_656 . 2_656 114.2(4) n
O5 V3 O6 3_656 . 2_656 114.2(4) n
V2 O1 V3 1_555 . 2_656 138.0(7) n
V1 O2 V1 1_555 . 2_555 180.0 n
Mg1 O3 Mg2 6_546 . 3_566 94.3(4) n
Mg1 O3 Zn1 6_546 . 6_546 0.0 n
Mg1 O3 V1 6_546 . 2_556 145.2(5) n
Mg2 O3 Zn1 3_566 . 6_546 94.3(4) n
Mg2 O3 V1 3_566 . 2_556 115.7(4) n
Zn1 O3 V1 6_546 . 2_556 145.2(5) n
Mg1 O4 Zn1 6_546 . 6_546 0.0 n
Mg1 O4 V2 6_546 . 1_555 154.6(5) n
Zn1 O4 V2 6_546 . 1_555 154.6(5) n
Mg1 O5 Mg2 4_565 . 5_545 101.1(5) n
Mg1 O5 Zn1 4_565 . 4_565 0.0 n
Mg1 O5 Zn2 4_565 . 5_545 101.1(5) n
Mg1 O5 V3 4_565 . 2_656 116.7(5) n
Mg2 O5 Zn1 5_545 . 4_565 101.1(5) n
Mg2 O5 Zn2 5_545 . 5_545 0.0 n
Mg2 O5 V3 5_545 . 2_656 136.5(5) n
Zn1 O5 Zn2 4_565 . 5_545 101.1(5) n
Zn1 O5 V3 4_565 . 2_656 116.7(5) n
Zn2 O5 V3 5_545 . 2_656 136.5(5) n
Mg2 O6 Mg2 1_545 . 3_566 96.5(6) n
Mg2 O6 Zn2 1_545 . 1_545 0.0 n
Mg2 O6 Zn2 1_545 . 3_566 96.5(6) n
Mg2 O6 V3 1_545 . 2_656 131.6(3) n
Mg2 O6 Zn2 3_566 . 1_545 96.5(6) n
Mg2 O6 Zn2 3_566 . 3_566 0.0 n
Mg2 O6 V3 3_566 . 2_656 131.6(3) n
Zn2 O6 Zn2 1_545 . 3_566 96.5(6) n
Zn2 O6 V3 1_545 . 2_656 131.6(3) n
Zn2 O6 V3 3_566 . 2_656 131.6(3) n
Mg1 O7 Mg1 1_545 . 4_565 96.4(6) n
Mg1 O7 Zn1 1_545 . 1_545 0.0 n
Mg1 O7 Zn1 1_545 . 4_565 96.4(6) n
Mg1 O7 V2 1_545 . 1_554 109.8(4) n
Mg1 O7 V2 1_545 . 2_656 120.3(4) n
Mg1 O7 Zn1 4_565 . 1_545 96.4(6) n
Mg1 O7 Zn1 4_565 . 4_565 0.0 n
Mg1 O7 V2 4_565 . 1_554 109.8(4) n
Mg1 O7 V2 4_565 . 2_656 120.3(4) n
Zn1 O7 Zn1 1_545 . 4_565 96.4(6) n
Zn1 O7 V2 1_545 . 1_554 109.8(4) n
Zn1 O7 V2 1_545 . 2_656 120.3(4) n
Zn1 O7 V2 4_565 . 1_554 109.8(4) n
Zn1 O7 V2 4_565 . 2_656 120.3(4) n
V2 O7 V2 1_554 . 2_656 100.1(7) n
Mg1 O8 Mg1 1_545 . 4_565 94.1(7) n
Mg1 O8 Zn1 1_545 . 1_545 0.0 n
Mg1 O8 Zn1 1_545 . 4_565 94.1(7) n
Mg1 O8 V1 1_545 . 1_555 132.7(3) n
Mg1 O8 Zn1 4_565 . 1_545 94.1(7) n
Mg1 O8 Zn1 4_565 . 4_565 0.0 n
Mg1 O8 V1 4_565 . 1_555 132.7(3) n
Zn1 O8 Zn1 1_545 . 4_565 94.1(7) n
Zn1 O8 V1 1_545 . 1_555 132.7(3) n
Zn1 O8 V1 4_565 . 1_555 132.7(3) n
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
_geom_bond_publ_flag
Mg1 Mg1 . 4_575 3.104(6) n
Mg1 Mg2 . 7_566 3.185(3) n
Mg1 Zn1 . 4_575 3.104(6) n
Mg1 Zn2 . 7_566 3.185(3) n
Mg1 V3 . 2_666 3.307(5) n
Mg1 O3 . 6_556 1.975(10) y
Mg1 O4 . 6_556 1.929(9) y
Mg1 O5 . 4_565 2.172(10) y
Mg1 O7 . 1_565 2.081(11) y
Mg1 O8 . 1_565 2.120(11) y
Mg2 Mg1 . 7_566 3.185(3) n
Mg2 Mg1 . 8_465 3.185(3) n
Mg2 Mg2 . 3_576 3.076(9) n
Mg2 Zn1 . 7_566 3.185(3) n
Mg2 Zn1 . 8_465 3.185(3) n
Mg2 Zn2 . 3_576 3.076(9) n
Mg2 O3 . 3_566 2.354(8) y
Mg2 O3 . 4_565 2.354(8) y
Mg2 O5 . 5_455 1.948(10) y
Mg2 O5 . 6_556 1.948(10) y
Mg2 O6 . 1_565 2.061(10) y
Mg2 O6 . 2_566 2.061(10) y
Zn1 Mg1 . 4_575 3.104(6) n
Zn1 Mg2 . 7_566 3.185(3) n
Zn1 Zn1 . 4_575 3.104(6) n
Zn1 O3 . 6_556 1.975(10) n
Zn1 O4 . 6_556 1.929(9) n
Zn1 O5 . 4_565 2.172(10) n
Zn1 O7 . 1_565 2.081(11) n
Zn1 O8 . 1_565 2.120(11) n
Zn2 Mg1 . 7_566 3.185(3) n
Zn2 Mg1 . 8_465 3.185(3) n
Zn2 Mg2 . 3_576 3.076(9) n
Zn2 Zn2 . 3_576 3.076(9) n
Zn2 O3 . 3_566 2.354(8) n
Zn2 O3 . 4_565 2.354(8) n
Zn2 O5 . 5_455 1.948(10) n
Zn2 O5 . 6_556 1.948(10) n
Zn2 O6 . 1_565 2.061(10) n
Zn2 O6 . 2_566 2.061(10) n
V1 O2 . 1_555 1.757(4) y
V1 O3 . 2_556 1.628(10) y
V1 O3 . 3_556 1.628(10) y
V1 O8 . 1_555 1.599(15) y
V2 V2 . 2_657 3.014(6) n
V2 O1 . 1_555 1.959(12) y
V2 O4 . 1_555 1.745(9) y
V2 O4 . 4_555 1.745(9) y
V2 O7 . 1_556 2.032(11) y
V2 O7 . 2_656 1.898(15) y
V3 Mg1 . 2_646 3.307(5) n
V3 Mg1 . 3_666 3.307(5) n
V3 O1 . 2_656 1.824(10) y
V3 O5 . 2_656 1.703(10) y
V3 O5 . 3_656 1.703(10) y
V3 O6 . 2_656 1.760(15) y
O1 V2 . 1_555 1.959(12) n
O1 V3 . 2_656 1.824(10) n
O2 V1 . 1_555 1.757(4) n
O2 V1 . 2_555 1.757(4) n
O3 Mg1 . 6_546 1.975(10) n
O3 Mg2 . 3_566 2.354(8) n
O3 Zn1 . 6_546 1.975(10) n
O3 Zn2 . 3_566 2.354(8) n
O3 V1 . 2_556 1.628(10) n
O4 Mg1 . 6_546 1.929(9) n
O4 Zn1 . 6_546 1.929(9) n
O4 V2 . 1_555 1.745(9) n
O5 Mg1 . 4_565 2.172(10) n
O5 Mg2 . 5_545 1.948(10) n
O5 Zn1 . 4_565 2.172(10) n
O5 Zn2 . 5_545 1.948(10) n
O5 V3 . 2_656 1.703(10) n
O6 Mg2 . 1_545 2.061(10) n
O6 Mg2 . 3_566 2.061(10) n
O6 Zn2 . 1_545 2.061(10) n
O6 Zn2 . 3_566 2.061(10) n
O6 V3 . 2_656 1.760(15) n
O7 Mg1 . 1_545 2.081(11) n
O7 Mg1 . 4_565 2.081(11) n
O7 Zn1 . 1_545 2.081(11) n
O7 Zn1 . 4_565 2.081(11) n
O7 V2 . 1_554 2.032(11) n
O7 V2 . 2_656 1.898(15) n
O8 Mg1 . 1_545 2.120(11) n
O8 Mg1 . 4_565 2.120(11) n
O8 Zn1 . 1_545 2.120(11) n
O8 Zn1 . 4_565 2.120(11) n
O8 V1 . 1_555 1.599(15) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 21501.99219 . 12361.0
0.0 21266.47266 . 11932.0
0.0 21033.24023 . 11688.0
0.0 20802.22461 . 11516.0
0.0 20573.45703 . 11271.0
0.0 20346.91406 . 10903.0
0.0 20122.58789 . 10652.0
0.0 19900.46875 . 10515.0
0.0 19680.53906 . 9955.0
0.0 19462.82031 . 9968.0
0.0 19247.27734 . 9745.0
0.0 19033.87109 . 9515.0
0.0 18822.64844 . 9005.0
0.0 18613.58594 . 9013.0
0.0 18406.64453 . 8681.0
0.0 18201.84180 . 8594.0
0.0 17999.15625 . 8760.0
0.0 17798.57227 . 8116.0
0.0 17600.09375 . 8306.0
0.0 17403.70117 . 8066.0
0.0 17209.37891 . 7915.0
0.0 17017.08984 . 7778.0
0.0 16826.87695 . 7657.0
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0.0 16452.54492 . 7307.0
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0.0 16086.24512 . 7185.0
0.0 15906.08398 . 7065.0
0.0 15727.90137 . 7016.0
0.0 15551.67383 . 6935.0
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0.0 15205.04688 . 6767.0
0.0 15034.63672 . 6585.0
0.0 14866.12402 . 6562.0
0.0 14699.51172 . 6550.0
0.0 14534.77734 . 6525.0
0.0 14371.91504 . 6326.0
0.0 14210.89258 . 6349.0
0.0 14051.73047 . 6268.0
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0.0 13738.86035 . 6038.0
0.0 13585.14355 . 6015.0
0.0 13433.18457 . 5937.0
0.0 13283.01563 . 6026.0
0.0 13134.60547 . 5798.0
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0.0 8303.93652 . 4773.0
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0.0 8049.51855 . 4744.0
0.0 7966.99072 . 4683.0
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0.0 7726.07910 . 4711.0
0.0 7647.95068 . 4795.0
0.0 7570.89453 . 4483.0
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0.0 6991.52246 . 4678.0
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0.0003367 3079.09937 3079.09937 2970.0
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0.0003459 2782.90308 2782.90308 2891.0
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0.000353 2673.67920 2673.67920 2830.0
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0.002506 345.92477 400.62796 399.0
0.002488 346.42419 406.03656 402.0
0.002475 346.99103 407.47021 404.0
0.002770 347.62668 404.62408 361.0
0.002415 348.33499 398.70117 414.0
0.002433 349.11841 391.29736 411.0
0.002445 349.98328 383.77457 409.0
0.003012 350.93036 376.99225 332.0
0.002646 351.96362 371.63071 378.0
0.002899 353.08951 367.79630 345.0
0.002577 354.30795 365.46051 388.0
0.002538 355.62653 364.40753 394.0
0.002941 357.04550 364.36887 340.0
0.002770 358.57495 365.07538 361.0
0.002591 360.21323 366.27307 386.0
0.002646 361.96851 367.72101 378.0
0.002717 363.84332 369.27744 368.0
. . . 370.0
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
0 0 1 o 605.962 727.137 180.00 9.20410 2.30
1 1 0 o 262.376 192.489 180.00 6.53396 1.22
1 1 -1 o 238.435 38.360 0.00 5.58534 0.57
2 0 0 o 1744.524 1674.437 0.00 5.10668 2.02
1 1 1 o 5339.514 4969.132 180.00 5.10312 21.73
2 0 -1 o 1770.134 1573.516 180.00 4.77785 1.05
0 0 2 o 39.627 208.372 180.00 4.60205 0.00
0 2 0 o 16953.941 18426.141 0.00 4.25063 16.33
2 0 1 o 615.412 373.668 0.00 4.20722 0.62
1 1 -2 o 2166.513 1693.324 180.00 3.94374 3.17
0 2 1 o 2682.725 1637.957 0.00 3.85899 4.05
2 0 -2 o 5096.617 913.239 0.00 3.70435 2.20
1 1 2 o 806.170 781.456 180.00 3.60411 1.75
2 2 0 o 911.201 130.756 0.00 3.26698 1.03
2 0 2 o 5304.229 6227.638 180.00 3.19028 4.72
2 2 -1 o 127763.22 134539.45 0.00 3.17576 100.00
3 1 0 o 62899.00 70841.80 0.00 3.16045 58.87
3 1 -1 o 109.854 90.525 0.00 3.12495 0.08
0 2 2 o 5004.354 4467.936 0.00 3.12250 5.26
0 0 3 o 177128.17 172509.42 180.00 3.06803 76.89
2 2 1 o 2592.659 999.799 180.00 2.99019 3.24
1 1 -3 o 14858.944 15074.992 180.00 2.88501 9.70
3 1 1 o 1434.474 1408.631 180.00 2.86963 1.37
2 0 -3 o 11619.218 9195.802 0.00 2.82221 2.96
2 2 -2 o 537.372 406.690 180.00 2.79267 0.28
3 1 -2 o 3650.372 2746.861 0.00 2.79182 1.86
1 3 0 o 1289.874 211.080 180.00 2.73060 0.89
1 1 3 o 4380.208 4213.231 0.00 2.68049 3.80
1 3 -1 o 782.186 251.976 180.00 2.64675 0.45
1 3 1 o 18461.660 18998.543 0.00 2.58983 12.02
4 0 -1 o 1818.939 2219.777 0.00 2.56073 0.45
4 0 0 o 2745.601 2532.655 180.00 2.55334 0.74
2 2 2 o 46977.78 40100.31 180.00 2.55156 46.94
0 2 3 o 3918.647 2160.654 180.00 2.48771 3.06
2 0 3 o 2966.668 2697.979 180.00 2.47221 0.94
3 1 2 o 806.800 335.039 180.00 2.45170 0.65
1 3 -2 o 8492.153 7969.393 180.00 2.39053 3.46
4 0 -2 o 6732.294 6443.053 0.00 2.38893 0.96
3 1 -3 o 21058.014 22041.674 180.00 2.37153 7.10
4 0 1 o 18446.111 19087.045 180.00 2.37104 4.76
2 2 -3 o 1276.616 182.072 0.00 2.35117 0.52
1 3 2 o 16010.110 13620.969 180.00 2.30830 10.14
0 0 4 o 26962.234 19203.160 0.00 2.30102 6.08
1 1 -4 o -0.990 0.199 180.00 2.23830 0.00
2 0 -4 o 52973.86 38946.29 0.00 2.22587 8.27
4 2 -1 o 366.308 184.546 0.00 2.19345 0.13
4 2 0 o 1898.437 1271.679 180.00 2.18880 0.89
3 3 0 o 26612.486 25248.650 180.00 2.17799 11.20
3 3 -1 o 215.122 4.041 180.00 2.16626 0.08
2 2 3 o 3406.737 3538.539 0.00 2.13704 2.04
0 4 0 o 40311.00 33836.652 0.00 2.12532 7.89
4 0 -3 o 5544.227 4656.253 180.00 2.12450 0.70
1 1 4 o 46522.01 43014.03 0.00 2.10828 22.01
4 0 2 o 2138.270 1959.206 0.00 2.10361 0.44
4 2 -2 o 7778.307 6210.603 180.00 2.08256 1.97
1 3 -3 o 703.991 478.048 180.00 2.08135 0.33
3 3 1 o 9436.109 9627.962 0.00 2.07555 4.67
0 4 1 o 682.122 381.884 0.00 2.07083 0.25
4 2 1 o 238.487 106.172 0.00 2.07068 0.14
3 1 3 o 15875.613 16240.478 180.00 2.06327 8.53
3 3 -2 o 5128.187 3062.407 0.00 2.04554 1.48
0 2 4 o 3112.978 2035.210 180.00 2.02355 1.12
5 1 -1 o 16112.810 9700.699 0.00 2.00223 4.92
1 3 3 o 1605.353 1059.234 180.00 2.00051 0.73
3 1 -4 o 958.152 376.712 180.00 1.99634 0.26
2 0 4 o 5545.801 5284.211 180.00 1.98971 1.15
5 1 0 o 3374.011 3417.007 0.00 1.98614 1.08
2 2 -4 o 49637.09 47785.18 180.00 1.97187 12.92
2 4 0 o 44.100 25.221 0.00 1.96217 0.02
2 4 -1 o 49472.55 42489.15 0.00 1.94186 14.61
0 4 2 o 1539.785 1725.776 0.00 1.92949 0.53
5 1 -2 o 83.844 86.912 0.00 1.92809 0.02
4 2 -3 o 0.778 2.102 180.00 1.90036 0.00
3 3 2 o 8752.218 9272.694 0.00 1.89982 4.21
2 4 1 o 28.161 40.756 180.00 1.89701 0.01
5 1 1 o 1864.164 1907.930 0.00 1.88590 0.62
4 2 2 o 6377.199 6404.523 180.00 1.88536 2.73
3 3 -3 o 2245.092 2055.888 0.00 1.86178 0.43
4 0 -4 o 882.525 321.514 180.00 1.85218 0.08
2 4 -2 o -4.642 28.330 0.00 1.84346 0.00
0 0 5 o 2669.111 1569.834 180.00 1.84082 0.42
4 0 3 o 8879.129 8459.812 0.00 1.83281 1.64
2 0 -5 o 11705.261 7525.332 180.00 1.82050 1.18
1 1 -5 o 12610.938 11452.396 0.00 1.81768 3.33
2 2 4 o 167.176 203.509 180.00 1.80206 0.10
1 3 -4 o 3949.494 3645.064 0.00 1.79520 0.97
5 1 -3 o 7048.255 5385.534 0.00 1.78984 1.29
2 4 2 o 6659.187 8953.022 180.00 1.76876 2.52
3 1 4 o 18507.127 18049.227 0.00 1.74861 6.59
0 4 3 o 10948.227 11738.431 180.00 1.74707 3.31
5 1 2 o 15055.878 14454.316 180.00 1.73438 5.15
1 1 5 o 3862.698 4237.579 0.00 1.72931 1.29
1 3 4 o 6998.107 6932.722 180.00 1.72600 2.09
6 0 -1 o 87.321 31.706 180.00 1.72034 0.01
6 0 0 o 27163.496 26731.830 0.00 1.70223 2.76
3 3 3 o 23680.811 21911.332 0.00 1.70104 9.08
4 2 -4 o 4397.324 4491.174 0.00 1.69798 0.71
2 4 -3 o 1036.295 1055.402 0.00 1.69775 0.22
3 1 -5 o 467.413 339.821 180.00 1.69604 0.09
0 2 5 o 12293.885 10526.436 180.00 1.68922 3.07
4 2 3 o 78.449 32.219 0.00 1.68302 0.04
6 0 -2 o 1187.414 1131.125 0.00 1.68010 0.10
1 5 0 o 431.015 538.837 180.00 1.67717 0.09
2 2 -5 o 14799.781 10117.698 0.00 1.67347 2.68
5 3 -1 o 191884.11 159640.19 0.00 1.66635 38.44
3 3 -4 o 21147.930 15427.826 180.00 1.66295 3.55
1 5 -1 o 171.802 150.156 0.00 1.65717 0.03
5 3 0 o 1668.372 1491.282 180.00 1.65704 0.36
2 0 5 o 4396.218 5728.588 0.00 1.65482 0.74
1 5 1 o 16679.895 13494.245 180.00 1.64292 3.48
4 4 -1 o 83.311 110.408 0.00 1.63542 0.02
4 4 0 o 3259.843 2899.355 180.00 1.63349 0.78
6 0 1 o 33950.227 28343.934 180.00 1.63092 3.76
5 1 -4 o 1266.773 1078.785 180.00 1.62451 0.26
5 3 -2 o 2823.152 1709.511 0.00 1.62288 0.49
2 4 3 o 60.511 45.963 0.00 1.61164 0.02
4 0 -5 o 9018.566 7458.067 180.00 1.61155 0.56
5 3 1 o 1504.628 1002.029 180.00 1.59748 0.36
4 0 4 o 36797.86 34666.371 0.00 1.59514 5.05
6 2 -1 o 1038.884 1000.657 180.00 1.59468 0.18
6 0 -3 o 37683.64 31640.389 180.00 1.59262 2.45
1 5 -2 o 2116.413 2383.034 0.00 1.58835 0.30
4 4 -2 o 229.118 328.421 0.00 1.58788 0.05
4 4 1 o 1788.547 4008.119 180.00 1.58259 0.56
6 2 0 o 10710.813 13517.662 180.00 1.58022 1.94
5 1 3 o -0.653 5.988 180.00 1.56686 0.00
1 5 2 o 210.591 179.692 0.00 1.56352 0.04
6 2 -2 o 1690.212 1047.016 0.00 1.56247 0.26
0 4 4 o 4.559 2.992 180.00 1.56125 0.00
1 3 -5 o 37043.51 34412.684 0.00 1.55537 6.73
2 2 5 o 16639.896 10833.113 0.00 1.54208 4.32
5 3 -3 o 5605.345 5481.468 0.00 1.53783 0.82
2 4 -4 o 15327.110 15548.299 180.00 1.53715 2.54
0 0 6 o 12195.135 8605.849 0.00 1.53402 1.08
2 0 -6 o 8667.508 6140.190 180.00 1.53351 0.63
1 1 -6 o 44510.12 28239.244 0.00 1.52615 7.35
6 0 2 o 27.926 2.258 180.00 1.52428 0.01
6 2 1 o 536.298 422.625 0.00 1.52269 0.10
3 5 0 o 57473.88 57504.11 0.00 1.52110 10.48
3 5 -1 o 180.955 121.703 0.00 1.51710 0.03
3 3 4 o 6836.111 4327.064 180.00 1.51144 1.87
4 2 -5 o 24308.375 20309.734 0.00 1.50688 2.95
3 1 5 o 331.487 420.373 180.00 1.50278 0.10
4 4 -3 o 199.403 254.615 180.00 1.50254 0.03
5 3 2 o 39895.13 50392.86 180.00 1.50222 9.93
1 3 5 o 57084.91 67032.30 0.00 1.49892 12.83
4 4 2 o 1274.929 656.171 180.00 1.49509 0.34
4 2 4 o 1028.678 426.089 0.00 1.49344 0.37
6 2 -3 o 319.607 31.485 180.00 1.49137 0.06
1 5 -3 o 14705.247 11623.699 180.00 1.48704 2.41
3 5 1 o 3355.542 2730.280 180.00 1.48492 0.65
6 0 -4 o 175.447 75.394 0.00 1.47788 0.01
3 3 -5 o 8718.283 5388.809 180.00 1.47710 1.13
3 5 -2 o 1559.257 999.806 0.00 1.47381 0.24
1 1 6 o 3694.088 2251.442 180.00 1.46269 0.69
3 1 -6 o 11862.584 7602.246 0.00 1.46181 1.47
5 1 -5 o 2575.525 1194.538 180.00 1.45973 0.27
1 5 3 o 7468.438 4796.872 0.00 1.45670 1.49
7 1 -1 o 96.558 20.717 0.00 1.45374 0.02
2 4 4 o 3730.359 2088.558 180.00 1.45251 0.96
0 2 6 o 9367.435 3532.036 0.00 1.44293 1.69
2 2 -6 o 57.407 12.202 0.00 1.44251 0.01
7 1 0 o 216.494 40.814 180.00 1.43803 0.03
6 2 2 o 13200.960 11775.719 0.00 1.43481 2.72
7 1 -2 o 42546.89 34681.953 0.00 1.43387 5.12
5 3 -4 o 135251.13 98238.11 180.00 1.42913 15.01
0 6 0 o 219808.13 157466.94 0.00 1.41688 16.11
3 5 2 o 591.286 435.641 180.00 1.41641 0.11
2 0 6 o 24106.719 13424.217 0.00 1.41229 2.10
4 0 -6 o 39690.64 22828.205 0.00 1.41111 2.06
5 1 4 o 4624.777 1960.390 180.00 1.40606 1.00
6 0 3 o 7552.816 5163.213 180.00 1.40241 0.68
3 5 -3 o 45029.30 32154.357 180.00 1.40044 5.51
0 6 1 o 259.875 191.724 180.00 1.40038 0.03
4 0 5 o 4238.158 2691.728 180.00 1.39763 0.37
4 4 -4 o 1709.873 818.066 0.00 1.39634 0.20
6 2 -4 o 12940.023 5831.846 180.00 1.39591 1.33
0 4 5 o 5471.058 3757.061 180.00 1.39145 0.96
7 1 1 o 27886.912 25306.781 180.00 1.38998 4.39
5 3 3 o 8991.086 8449.675 0.00 1.38940 1.90
4 4 3 o 1451.827 1109.733 0.00 1.38798 0.37
2 4 -5 o 4486.029 1880.591 0.00 1.38261 0.59
7 1 -3 o 2197.529 889.008 0.00 1.38250 0.23
1 5 -4 o 4026.001 1056.967 180.00 1.37143 0.56
2 6 0 o 2722.266 421.116 0.00 1.36530 0.38
1 3 -6 o 755.243 19.811 0.00 1.36078 0.14
2 6 -1 o 1187.801 110.444 180.00 1.35840 0.17
6 0 -5 o 6914.641 3686.811 0.00 1.35450 0.31
0 6 2 o 12.614 5.010 180.00 1.35415 0.00
3 3 5 o 6397.259 5408.761 180.00 1.34413 1.37
2 6 1 o 92.311 74.845 0.00 1.34278 0.01
2 2 6 o 4270.393 4579.480 180.00 1.34025 0.66
1 5 4 o 28590.211 30805.236 0.00 1.33983 4.89
4 2 -6 o 18.368 15.071 0.00 1.33924 0.02
6 4 -1 o 293.800 135.077 180.00 1.33717 0.04
6 2 3 o 13216.423 16562.252 0.00 1.33179 2.45
6 4 0 o 2162.823 1730.815 180.00 1.32861 0.31
3 5 3 o 21319.697 17520.029 180.00 1.32805 4.13
4 2 5 o 47700.67 38480.45 0.00 1.32770 9.60
2 6 -2 o 359.011 368.698 0.00 1.32338 0.04
2 0 -7 o 700.309 2013.527 180.00 1.32182 0.02
7 1 2 o 649.427 891.610 0.00 1.31853 0.08
6 4 -2 o 1245.741 1114.229 0.00 1.31801 0.14
1 3 6 o 1476.025 1166.566 0.00 1.31522 0.23
0 0 7 o 35721.48 28329.051 180.00 1.31487 2.20
3 3 -6 o 6198.602 4731.867 0.00 1.31458 0.76
1 1 -7 o 904.707 693.247 0.00 1.31349 0.11
5 3 -5 o 3586.781 3033.866 0.00 1.31307 0.30
5 5 -1 o 1400.581 248.382 0.00 1.31134 0.25
3 1 6 o 37.488 20.147 0.00 1.31062 0.01
3 5 -4 o 24.333 7.443 0.00 1.30968 0.01
5 1 -6 o 6926.207 4714.754 180.00 1.30936 0.61
7 1 -4 o 3003.264 2010.718 0.00 1.30898 0.28
7 3 -1 o 62.379 53.064 0.00 1.30870 0.00
5 5 0 o 2066.881 2300.021 0.00 1.30679 0.27
2 4 5 o 2508.632 3527.593 0.00 1.30570 0.52
7 3 0 o 30.236 132.880 0.00 1.29720 0.00
2 6 2 o 98.119 2353.731 180.00 1.29491 0.17
7 3 -2 o -343.308 572.847 0.00 1.29415 0.04
6 4 1 o 72.494 378.116 180.00 1.29386 0.02
8 0 -1 o 16499.498 17427.771 180.00 1.29103 0.80
6 2 -5 o 797.078 736.284 180.00 1.29056 0.06
5 5 -2 o 224.512 230.756 0.00 1.28984 0.03
0 6 3 o 44332.76 53141.57 180.00 1.28633 5.72
4 4 -5 o 6430.737 4789.399 0.00 1.28413 0.62
8 0 -2 o 75.910 73.518 180.00 1.28037 0.00
6 0 4 o 81617.63 79559.99 0.00 1.28025 6.65
3 1 -7 o 197.278 272.605 180.00 1.27837 0.01
5 5 1 o 1500.845 2244.872 0.00 1.27697 0.21
8 0 0 o 3556.031 4551.579 0.00 1.27667 0.18
4 4 4 o 3288.657 2373.870 0.00 1.27578 0.76
6 4 -3 o 6216.431 5122.493 180.00 1.27449 0.63
5 3 4 o 481.553 424.126 180.00 1.27360 0.13
2 6 -3 o 1602.856 2914.894 0.00 1.26626 0.17
1 1 7 o 3479.313 5567.017 180.00 1.26589 0.47
2 2 -7 o 6329.540 7788.837 0.00 1.26220 0.63
5 1 5 o 1359.590 1811.631 0.00 1.26198 0.26
7 3 1 o 3609.325 5815.798 180.00 1.26160 0.72
0 2 7 o -37.003 13.207 0.00 1.25614 0.00
7 3 -3 o 26.411 462.028 0.00 1.25601 0.00
1 5 -5 o 88.866 1460.279 0.00 1.25516 0.08
4 0 -7 o 6031.765 5115.467 0.00 1.24711 0.25
8 0 -3 o 254.897 336.200 0.00 1.24646 0.01
5 5 -3 o 2328.419 3529.252 0.00 1.24588 0.22
0 4 6 o 6224.590 7050.765 0.00 1.24385 0.89
2 4 -6 o 188.544 237.936 180.00 1.24359 0.02
4 6 -1 o 307.111 439.890 0.00 1.23975 0.04
8 0 1 o 8376.084 11118.468 0.00 1.23966 0.49
4 6 0 o 747.452 942.570 180.00 1.23891 0.09
6 4 2 o 4192.904 5648.021 0.00 1.23865 0.72
4 0 6 o 2988.337 1964.404 180.00 1.23610 0.23
8 2 -1 o 23808.617 18767.383 0.00 1.23531 2.33
6 0 -6 o 23128.990 17673.264 0.00 1.23478 0.84
7 1 3 o 62.312 48.029 0.00 1.23426 0.01
3 5 4 o 14133.745 18934.777 0.00 1.23173 2.41
2 0 7 o 3064.928 2320.318 0.00 1.22983 0.21
2 6 3 o 1820.140 1506.907 180.00 1.22930 0.23
5 5 2 o 2699.800 1576.311 180.00 1.22672 0.56
8 2 -2 o 2397.073 1912.888 0.00 1.22596 0.22
6 2 4 o 841.964 604.758 0.00 1.22585 0.22
1 5 5 o 13.517 11.585 0.00 1.22492 0.03
7 1 -5 o 22362.287 25044.221 180.00 1.22384 1.67
8 2 0 o 6667.467 7699.283 180.00 1.22271 0.71
4 6 -2 o 5648.152 3353.471 0.00 1.21866 0.49
4 6 1 o 10296.891 8981.423 180.00 1.21626 1.26
6 4 -4 o 6116.767 3400.391 180.00 1.21336 0.52
3 5 -5 o 86.895 35.621 0.00 1.21293 0.01
7 3 2 o 1205.673 1212.436 180.00 1.20745 0.12
0 6 4 o 5575.703 5833.544 0.00 1.20649 0.62
1 7 0 o 34.310 19.725 0.00 1.20597 0.00
1 3 -7 o 1101.308 1149.956 180.00 1.20358 0.11
3 3 6 o 962.050 647.135 180.00 1.20137 0.14
5 3 -6 o 1007.865 411.771 180.00 1.20040 0.09
7 3 -4 o 7028.119 3228.226 0.00 1.20011 0.55
1 7 -1 o 162.165 36.216 180.00 1.19847 0.02
4 2 -7 o 22.080 17.698 180.00 1.19667 0.00
8 2 -3 o 5395.987 3953.312 0.00 1.19609 0.45
2 6 -4 o 10970.369 9720.054 0.00 1.19526 1.02
8 0 -4 o 6376.567 5031.333 0.00 1.19446 0.21
1 7 1 o 941.937 871.880 0.00 1.19305 0.10
8 2 1 o 424.592 74.652 0.00 1.19008 0.06
4 2 6 o 135.858 370.287 0.00 1.18694 0.02
5 5 -4 o 386.200 275.887 0.00 1.18594 0.04
6 2 -6 o 2696.616 2088.252 0.00 1.18577 0.24
8 0 2 o 6525.756 5919.905 0.00 1.18552 0.36
2 2 7 o 837.424 226.203 0.00 1.18138 0.12
4 6 -3 o 5017.247 1744.629 180.00 1.17877 0.44
5 1 -7 o 2604.976 803.183 0.00 1.17779 0.21
3 3 -7 o 16589.092 12540.565 0.00 1.17639 1.34
2 4 6 o 8.185 3.863 0.00 1.17627 0.00
4 4 -6 o 3079.123 2535.189 0.00 1.17558 0.28
4 6 2 o 449.374 453.669 0.00 1.17517 0.05
1 7 -2 o 6672.832 7337.445 180.00 1.17165 0.68
6 4 3 o 5901.927 6506.208 0.00 1.17054 0.99
4 4 5 o 22965.285 12879.503 0.00 1.16776 4.14
1 3 7 o 1847.477 1433.574 0.00 1.16664 0.23
6 0 5 o 227.719 142.177 0.00 1.16612 0.02
5 3 5 o 1448.625 1093.885 0.00 1.16357 0.23
5 5 3 o 1953.419 1468.036 180.00 1.16295 0.26
1 7 2 o 1261.863 1604.178 180.00 1.16158 0.14
2 0 -8 o 435.757 1576.141 0.00 1.16008 0.00
3 1 7 o 7841.655 9270.502 180.00 1.15846 1.02
2 6 4 o 2268.619 1850.343 180.00 1.15415 0.30
1 1 -8 o 145.961 29.811 180.00 1.15200 0.02
0 0 8 o 1314.947 1091.437 0.00 1.15051 0.07
8 2 -4 o 28416.854 25468.762 180.00 1.14992 1.99
7 1 4 o 4915.226 5190.081 0.00 1.14612 0.68
1 5 -6 o 28457.264 30428.762 0.00 1.14601 2.90
3 7 0 o 8017.563 6291.193 0.00 1.14386 0.88
6 4 -5 o 31.585 11.877 180.00 1.14225 0.00
3 7 -1 o 7.608 3.332 0.00 1.14216 0.00
8 2 2 o 4103.524 2752.603 180.00 1.14194 0.46
7 3 3 o 390.438 311.047 180.00 1.14174 0.05
9 1 -1 o -105.232 713.631 180.00 1.13695 0.00
5 1 6 o -238.099 325.883 180.00 1.13694 0.00
3 5 5 o -48.411 7.941 180.00 1.13601 0.00
7 1 -6 o 93.008 1747.520 0.00 1.13571 0.00
7 3 -5 o 3582.500 3402.026 0.00 1.13348 0.20
3 1 -8 o 513.353 908.603 0.00 1.13267 0.05
9 1 -2 o -22.716 95.819 180.00 1.13194 0.00
8 0 -5 o 8662.596 6606.001 180.00 1.13100 0.28
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