# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_single_phase
_database_code_depnum_ccdc_archive 'CCDC 2075894'
loop_
_audit_author_name
_audit_author_address
'Masayuki FUKUDA'
;University
Japan
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            CuNb2O6
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'Cu0.68043 Nb1.33333 O4'
_chemical_formula_weight         231.112
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0077 0.0074 'International Tables for Crystallography, Vol. C'
Cu Cu 0.2092 1.5056 'International Tables for Crystallography, Vol. C'
Nb Nb -1.7351 0.7456 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
_space_group_IT_number           197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   7.52516(3)
_cell_length_b                   7.52516(3)
_cell_length_c                   7.52516(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     426.135(3)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            6
_cell_measurement_temperature    300

_cell_special_details            ?

_exptl_crystal_density_diffrn    5.4035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638.40
_exptl_crystal_description       ?????

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  brown

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  Synchrotron
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.775650
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        12686
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        78.2100
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.06450
_pd_proc_ls_prof_wR_factor       0.08646
_pd_proc_ls_prof_wR_expected     0.05898
_refine_ls_R_I_factor            0.05457
_refine_ls_R_Fsqd_factor         0.04728
_refine_ls_R_factor_all          0.04297

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.4660

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1000
_pd_proc_2theta_range_max        78.2100
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Cu1 0 0.5 0.5 0.680(2) 6 b Uiso 0.0049(3) Cu
Nb1 0.25970(4) 0.25970(4) 0.25970(4) 1 8 c Uiso 0.0078(2) Nb
O1 0.9978(6) 0.3038(4) 0.1834(4) 1 24 f Uiso 0.0142(8) O


# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Nb1 3.218 ? ?
O1 O1 2.76 ? ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Nb1 Cu1 Nb1 105.2 ?
Nb1 O1 Nb1 142 ?


# 11. REFLECTIONS LIST

loop_
_pd_peak_id
_pd_peak_2theta_centroid
_pd_peak_d_spacing
_pd_peak_intensity
_rietan_i100_meas
_refln_F_cal
_pd_peak_width_2theta
1 8.359 5.32109 0.99153 7.12 39.7470 0.09647
2 8.359 5.32109 0.99153 7.12 39.7470 0.09647
3 11.832 3.76258 6.95463 49.96 185.4277 0.04739
4 11.832 3.76258 6.96257 50.02 185.4277 0.02306
5 14.505 3.07213 1.55349 11.16 56.7503 0.05283
6 14.505 3.07213 1.50685 10.83 55.5499 0.27251
7 16.764 2.66055 13.91887 99.99 296.4592 0.05109
8 16.764 2.66055 13.92012 100.00 296.4592 0.03226
9 18.759 2.37966 0.16147 1.16 31.5129 0.06184
10 18.759 2.37966 0.16147 1.16 31.5129 0.06184
11 18.759 2.37966 0.86319 6.20 72.8500 0.06184
12 18.759 2.37966 0.86319 6.20 72.8500 0.06184
13 20.568 2.17233 0.36610 2.63 69.3090 0.06577
14 20.568 2.17233 0.36610 2.63 69.3073 0.06577
15 22.236 2.01118 0.60789 4.37 54.3163 0.06945
16 22.236 2.01118 0.19363 1.39 30.6603 0.06945
17 22.236 2.01118 0.62529 4.49 55.0913 0.06945
18 22.236 2.01118 0.24402 1.75 34.4176 0.06945
19 23.793 1.88129 5.58239 40.10 326.6592 0.07293
20 23.793 1.88129 5.60633 40.27 326.6592 0.03729
21 25.260 1.77370 0.62543 4.49 53.6389 0.07624
22 25.260 1.77370 0.67457 4.85 55.7085 0.07624
23 25.260 1.77370 0.23316 1.68 49.5768 0.07624
24 25.260 1.77370 0.23316 1.68 49.5768 0.07624
25 26.651 1.68268 1.06851 7.68 122.0053 0.07941
26 26.651 1.68268 1.44157 10.36 141.7105 0.07941
27 26.651 1.68268 1.44157 10.36 141.7105 0.07941
28 26.651 1.68268 1.06851 7.68 122.0053 0.07941
29 27.977 1.60437 0.44558 3.20 54.5953 0.08246
30 27.977 1.60437 0.45533 3.27 55.1866 0.08246
31 29.249 1.53607 8.49642 61.04 266.4717 0.08541
32 29.249 1.53607 8.49587 61.03 266.4631 0.08541
33 30.471 1.47581 0.27715 1.99 48.0062 0.08827
34 30.471 1.47581 0.25098 1.80 45.6854 0.08827
35 30.471 1.47581 0.28759 2.07 48.9110 0.08827
36 30.471 1.47581 0.25697 1.85 46.2321 0.08827
37 30.471 1.47581 0.02297 0.17 17.7764 0.08827
38 30.471 1.47581 0.13683 0.98 43.3550 0.08827
39 30.471 1.47581 0.02297 0.17 17.7764 0.08827
40 30.471 1.47581 0.13683 0.98 43.3550 0.08827
41 32.793 1.37390 0.11387 0.82 31.9532 0.09376
42 32.793 1.37390 0.29065 2.09 51.0677 0.09376
43 32.793 1.37390 0.10370 0.75 30.4989 0.09376
44 32.793 1.37390 0.28397 2.04 50.4798 0.09376
45 33.900 1.33027 2.31060 16.60 229.4251 0.09642
46 33.900 1.33027 2.31060 16.60 229.4250 0.09642
47 34.977 1.29055 0.21200 1.52 55.6844 0.09901
48 34.977 1.29055 0.20685 1.49 55.0043 0.09901
49 34.977 1.29055 0.11860 0.85 56.5143 0.09901
50 34.977 1.29055 0.11860 0.85 56.5143 0.09901
51 34.977 1.29055 0.02366 0.17 25.2519 0.09901
52 34.977 1.29055 0.02366 0.17 25.2519 0.09901
53 36.025 1.25419 0.63476 4.56 89.0919 0.10156
54 36.025 1.25419 0.63643 4.57 89.2073 0.10156
55 36.025 1.25419 0.04510 0.32 41.7035 0.10156
56 36.025 1.25419 0.04510 0.32 41.7035 0.10156
57 37.047 1.22074 0.04385 0.32 25.1315 0.10407
58 37.047 1.22074 0.08798 0.63 35.5965 0.10407
59 37.047 1.22074 0.04914 0.35 26.6042 0.10407
60 37.047 1.22074 0.07545 0.54 32.9701 0.10407
61 37.047 1.22074 0.34285 2.46 64.4590 0.10407
62 37.047 1.22074 0.32197 2.31 62.4638 0.10407
63 38.046 1.18983 1.49920 10.77 201.0808 0.10653
64 38.046 1.18983 1.49920 10.77 201.0808 0.10653
65 38.046 1.18983 1.33898 9.62 190.0303 0.10653
66 38.046 1.18983 1.33898 9.62 190.0303 0.10653
67 39.023 1.16116 0.10997 0.79 40.3670 0.10896
68 39.023 1.16116 0.11317 0.81 40.9501 0.10896
69 39.023 1.16116 0.12431 0.89 42.9172 0.10896
70 39.023 1.16116 0.09939 0.71 38.3703 0.10896
71 39.980 1.13446 0.54984 3.95 86.3030 0.11135
72 39.980 1.13446 0.55040 3.95 86.3452 0.11135
73 40.919 1.10952 0.27924 2.01 56.0086 0.11371
74 40.919 1.10952 0.29817 2.14 57.8688 0.11371
75 40.919 1.10952 0.23066 1.66 50.9064 0.11371
76 40.919 1.10952 0.26560 1.91 54.6198 0.11371
77 41.839 1.08616 0.80055 5.75 187.4250 0.11605
78 41.839 1.08616 0.80361 5.77 187.7818 0.11605
79 42.744 1.06422 0.09758 0.70 35.5372 0.11836
80 42.744 1.06422 0.07990 0.57 32.1611 0.11836
81 42.744 1.06422 0.10760 0.77 37.3061 0.11836
82 42.744 1.06422 0.09229 0.66 34.5494 0.11836
83 42.744 1.06422 0.01768 0.13 21.1132 0.11836
84 42.744 1.06422 0.01768 0.13 21.1132 0.11836
85 42.744 1.06422 0.00084 0.01 4.0127 0.11836
86 42.744 1.06422 0.03327 0.24 26.0014 0.11836
87 42.744 1.06422 0.03327 0.24 26.0014 0.11836
88 42.744 1.06422 0.00084 0.01 4.0127 0.11836
89 43.634 1.04355 0.12918 0.93 57.7854 0.12064
90 43.634 1.04355 0.12918 0.93 57.7854 0.12064
91 43.634 1.04355 0.16273 1.17 64.8525 0.12064
92 43.634 1.04355 0.16273 1.17 64.8525 0.12064
93 44.509 1.02404 0.17289 1.24 57.0660 0.12291
94 44.509 1.02404 0.16342 1.17 55.4803 0.12291
95 44.509 1.02404 0.10551 0.76 45.2454 0.12291
96 44.509 1.02404 0.10802 0.78 45.7802 0.12291
97 44.509 1.02404 0.05373 0.39 29.7106 0.12291
98 44.509 1.02404 0.01601 0.12 16.1773 0.12291
99 44.509 1.02404 0.05053 0.36 28.7979 0.12291
100 44.509 1.02404 0.01072 0.08 13.2563 0.12291
101 45.370 1.00559 1.48583 10.67 173.1891 0.12516
102 45.370 1.00559 1.30070 9.34 162.0440 0.12516
103 45.370 1.00559 1.30014 9.34 162.0038 0.12516
104 45.370 1.00559 1.48597 10.68 173.1994 0.12516
105 46.220 0.98810 0.00153 0.01 7.5127 0.12739
106 46.220 0.98810 0.00459 0.03 12.9578 0.12739
107 46.220 0.98810 0.00459 0.03 12.9578 0.12739
108 46.220 0.98810 0.00153 0.01 7.5126 0.12739
109 47.883 0.95570 0.12570 0.90 51.8610 0.13180
110 47.883 0.95570 0.13155 0.95 53.0638 0.13180
111 47.883 0.95570 0.08825 0.63 41.9976 0.13180
112 47.883 0.95570 0.11108 0.80 48.7450 0.13180
113 47.883 0.95570 0.03939 0.28 28.0575 0.13180
114 47.883 0.95570 0.11999 0.86 50.6642 0.13180
115 47.883 0.95570 0.04301 0.31 29.3281 0.13180
116 47.883 0.95570 0.08992 0.65 42.3694 0.13180
117 48.698 0.94065 0.31835 2.29 149.2408 0.13398
118 48.698 0.94065 0.31835 2.29 149.2408 0.13398
119 49.504 0.92628 0.03912 0.28 31.1166 0.13616
120 49.504 0.92628 0.03494 0.25 29.3822 0.13616
121 49.504 0.92628 0.19112 1.37 60.8195 0.13616
122 49.504 0.92628 0.03967 0.29 29.9227 0.13616
123 49.504 0.92628 0.17804 1.28 58.7107 0.13616
124 49.504 0.92628 0.04580 0.33 32.1984 0.13616
125 49.504 0.92628 0.05471 0.39 35.1761 0.13616
126 49.504 0.92628 0.04816 0.35 33.0063 0.13616
127 50.300 0.91256 0.14185 1.02 60.5332 0.13832
128 50.300 0.91256 0.14338 1.03 60.8334 0.13832
129 50.300 0.91256 0.13572 0.97 75.5964 0.13832
130 50.300 0.91256 0.12124 0.87 71.4635 0.13832
131 50.300 0.91256 0.13572 0.97 75.5964 0.13832
132 50.300 0.91256 0.12124 0.87 71.4635 0.13832
133 51.086 0.89943 0.07740 0.56 45.3126 0.14047
134 51.086 0.89943 0.06459 0.46 41.3984 0.14047
135 51.086 0.89943 0.06668 0.48 42.0552 0.14047
136 51.086 0.89943 0.07252 0.52 43.8840 0.14047
137 51.864 0.88685 1.29220 9.28 171.3215 0.14261
138 51.864 0.88685 0.54386 3.91 168.2636 0.14261
139 51.864 0.88685 1.29346 9.29 171.4061 0.14261
140 51.864 0.88685 0.54386 3.91 168.2636 0.14261
141 52.634 0.87478 0.03146 0.23 28.2442 0.14475
142 52.634 0.87478 0.03494 0.25 29.7662 0.14475
143 52.634 0.87478 0.03466 0.25 29.6583 0.14475
144 52.634 0.87478 0.03076 0.22 27.8998 0.14475
145 52.634 0.87478 0.02603 0.19 36.1511 0.14475
146 52.634 0.87478 0.11832 0.85 51.9185 0.14475
147 52.634 0.87478 0.00181 0.01 9.5829 0.14475
148 52.634 0.87478 0.15423 1.11 59.2747 0.14475
149 52.634 0.87478 0.13586 0.98 55.6142 0.14475
150 52.634 0.87478 0.00181 0.01 9.5829 0.14475
151 52.634 0.87478 0.02603 0.19 36.1511 0.14475
152 52.634 0.87478 0.16203 1.16 60.7368 0.14475
153 53.396 0.86320 0.17901 1.29 63.4761 0.14688
154 53.396 0.86320 0.17999 1.29 63.6436 0.14688
155 54.151 0.85206 0.01002 0.07 15.9753 0.14900
156 54.151 0.85206 0.01754 0.13 21.1308 0.14900
157 54.151 0.85206 0.00863 0.06 14.8204 0.14900
158 54.151 0.85206 0.01406 0.10 18.8886 0.14900
159 54.898 0.84134 0.32503 2.34 126.5188 0.15112
160 54.898 0.84134 0.35580 2.56 132.3823 0.15112
161 54.898 0.84134 0.35580 2.56 132.3823 0.15112
162 54.898 0.84134 0.32503 2.34 126.5188 0.15112
163 55.639 0.83101 0.10802 0.78 54.6456 0.15323
164 55.639 0.83101 0.10176 0.73 53.0083 0.15323
165 55.639 0.83101 0.00877 0.06 20.2991 0.15323
166 55.639 0.83101 0.00056 0.00 5.3328 0.15323
167 55.639 0.83101 0.00877 0.06 20.2991 0.15323
168 55.639 0.83101 0.00056 0.00 5.3328 0.15323
169 56.373 0.82106 0.08491 0.61 48.2348 0.15534
170 56.373 0.82106 0.07656 0.55 45.7934 0.15534
171 56.373 0.82106 0.08408 0.60 47.9653 0.15534
172 56.373 0.82106 0.07573 0.54 45.5361 0.15534
173 57.101 0.81146 0.08074 0.58 49.7223 0.15745
174 57.101 0.81146 0.08394 0.60 50.7030 0.15745
175 57.101 0.81146 0.04635 0.33 36.8841 0.15745
176 57.101 0.81146 0.00905 0.07 14.8591 0.15745
177 57.101 0.81146 0.04747 0.34 37.3548 0.15745
178 57.101 0.81146 0.01573 0.11 19.6875 0.15745
179 57.101 0.81146 0.01183 0.09 17.0437 0.15745
180 57.101 0.81146 0.01754 0.13 20.7906 0.15745
181 57.101 0.81146 0.04218 0.30 35.1969 0.15745
182 57.101 0.81146 0.03912 0.28 33.8858 0.15745
183 57.823 0.80218 0.62543 4.49 135.4005 0.15955
184 57.823 0.80218 0.62585 4.50 135.4465 0.15955
185 58.540 0.79322 0.03216 0.23 30.2362 0.16166
186 58.540 0.79322 0.02923 0.21 28.8348 0.16166
187 58.540 0.79322 0.03591 0.26 31.9515 0.16166
188 58.540 0.79322 0.03397 0.24 31.0412 0.16166
189 58.540 0.79322 0.10050 0.72 51.9041 0.16166
190 58.540 0.79322 0.08199 0.59 46.8704 0.16166
191 58.540 0.79322 0.09452 0.68 50.3432 0.16166
192 58.540 0.79322 0.09118 0.66 49.4362 0.16166
193 58.540 0.79322 0.00821 0.06 19.7958 0.16166
194 58.540 0.79322 0.02979 0.21 37.8941 0.16166
195 58.540 0.79322 0.00821 0.06 19.7958 0.16166
196 58.540 0.79322 0.02979 0.21 37.8941 0.16166
197 59.956 0.77616 0.05387 0.39 37.7061 0.16586
198 59.956 0.77616 0.05262 0.38 37.2798 0.16586
199 59.956 0.77616 0.05972 0.43 39.6876 0.16586
200 59.956 0.77616 0.05819 0.42 39.1747 0.16586
201 59.956 0.77616 0.00599 0.04 11.7504 0.16586
202 59.956 0.77616 0.00654 0.05 12.2694 0.16586
203 59.956 0.77616 0.00362 0.03 9.1756 0.16586
204 59.956 0.77616 0.00432 0.03 10.0248 0.16586
205 60.657 0.76803 0.52242 3.75 120.9502 0.16797
206 60.657 0.76803 0.52521 3.77 121.2670 0.16797
207 61.353 0.76016 0.07698 0.55 48.9200 0.17007
208 61.353 0.76016 0.05819 0.42 42.5121 0.17007
209 61.353 0.76016 0.08227 0.59 50.5407 0.17007
210 61.353 0.76016 0.07016 0.50 46.7046 0.17007
211 61.353 0.76016 0.01726 0.12 22.1877 0.17007
212 61.353 0.76016 0.00097 0.01 7.9461 0.17007
213 61.353 0.76016 0.02297 0.17 25.6064 0.17007
214 61.353 0.76016 0.01364 0.10 19.7891 0.17007
215 61.353 0.76016 0.00097 0.01 7.9461 0.17007
216 61.353 0.76016 0.01935 0.14 23.5263 0.17007
217 62.045 0.75252 0.04608 0.33 56.3304 0.17218
218 62.045 0.75252 0.03619 0.26 49.8838 0.17218
219 62.045 0.75252 0.03619 0.26 49.8838 0.17218
220 62.045 0.75252 0.04608 0.33 56.3304 0.17218
221 62.045 0.75252 0.00487 0.04 23.2025 0.17218
222 62.045 0.75252 0.00487 0.04 23.2025 0.17218
223 62.731 0.74510 0.02937 0.21 33.7294 0.17428
224 62.731 0.74510 0.03049 0.22 34.3220 0.17428
225 62.731 0.74510 0.10412 0.75 56.6739 0.17428
226 62.731 0.74510 0.11289 0.81 59.0358 0.17428
227 63.414 0.73790 0.32712 2.35 110.9211 0.17640
228 63.414 0.73790 0.33645 2.42 112.4882 0.17640
229 63.414 0.73790 0.32810 2.36 111.0751 0.17640
230 63.414 0.73790 0.33784 2.43 112.7104 0.17640
231 63.414 0.73790 0.18291 1.31 106.5526 0.17640
232 63.414 0.73790 0.20797 1.49 113.6264 0.17640
233 63.414 0.73790 0.20797 1.49 113.6264 0.17640
234 63.414 0.73790 0.18291 1.31 106.5525 0.17640
235 64.093 0.73091 0.02199 0.16 28.4178 0.17851
236 64.093 0.73091 0.02826 0.20 32.1668 0.17851
237 64.093 0.73091 0.02450 0.18 29.9478 0.17851
238 64.093 0.73091 0.03021 0.22 33.2695 0.17851
239 64.093 0.73091 0.00278 0.02 14.3895 0.17851
240 64.093 0.73091 0.00153 0.01 10.6175 0.17851
241 64.093 0.73091 0.00153 0.01 10.6175 0.17851
242 64.093 0.73091 0.00278 0.02 14.3895 0.17851
243 64.768 0.72411 0.01100 0.08 33.7449 0.18063
244 64.768 0.72411 0.01058 0.08 33.0585 0.18063
245 64.768 0.72411 0.07475 0.54 45.6690 0.18063
246 64.768 0.72411 0.07447 0.54 45.5688 0.18063
247 65.439 0.71750 0.03202 0.23 31.0765 0.18275
248 65.439 0.71750 0.02617 0.19 28.0927 0.18275
249 65.439 0.71750 0.02728 0.20 28.7139 0.18275
250 65.439 0.71750 0.03146 0.23 30.8112 0.18275
251 65.439 0.71750 0.01336 0.10 19.3095 0.18275
252 65.439 0.71750 0.11623 0.83 53.9203 0.18275
253 65.439 0.71750 0.01545 0.11 20.7632 0.18275
254 65.439 0.71750 0.02812 0.20 27.9842 0.18275
255 65.439 0.71750 0.10329 0.74 50.8310 0.18275
256 65.439 0.71750 0.11943 0.86 54.6572 0.18275
257 65.439 0.71750 0.02673 0.19 27.2363 0.18275
258 65.439 0.71750 0.12709 0.91 56.3770 0.18275
259 66.770 0.70480 0.00780 0.06 16.6580 0.18701
260 66.770 0.70480 0.04246 0.30 38.8380 0.18701
261 66.770 0.70480 0.04649 0.33 40.6206 0.18701
262 66.770 0.70480 0.00974 0.07 18.7596 0.18701
263 66.770 0.70480 0.04900 0.35 41.3008 0.18701
264 66.770 0.70480 0.05944 0.43 45.5052 0.18701
265 66.770 0.70480 0.05568 0.40 44.0295 0.18701
266 66.770 0.70480 0.04260 0.31 38.5011 0.18701
267 67.431 0.69869 0.03856 0.28 39.6825 0.18915
268 67.431 0.69869 0.05192 0.37 46.0327 0.18915
269 67.431 0.69869 0.05345 0.38 46.6913 0.18915
270 67.431 0.69869 0.03981 0.29 40.3221 0.18915
271 67.431 0.69869 0.01322 0.10 30.6844 0.18915
272 67.431 0.69869 0.01573 0.11 33.4481 0.18915
273 67.431 0.69869 0.01322 0.10 30.6844 0.18915
274 67.431 0.69869 0.01573 0.11 33.4481 0.18915
275 68.089 0.69275 0.02004 0.14 29.0733 0.19130
276 68.089 0.69275 0.07726 0.56 54.9121 0.19130
277 68.089 0.69275 0.02589 0.19 33.0446 0.19130
278 68.089 0.69275 0.07378 0.53 53.6318 0.19130
279 68.089 0.69275 0.01712 0.12 26.8618 0.19130
280 68.089 0.69275 0.02353 0.17 31.4631 0.19130
281 68.744 0.68695 0.24193 1.74 97.9104 0.19345
282 68.744 0.68695 0.23553 1.69 96.5873 0.19345
283 68.744 0.68695 0.24193 1.74 97.8917 0.19345
284 68.744 0.68695 0.23567 1.69 96.6295 0.19345
285 69.395 0.68130 0.03118 0.22 35.7607 0.19561
286 69.395 0.68130 0.03591 0.26 38.3265 0.19561
287 69.395 0.68130 0.03828 0.28 39.6332 0.19561
288 69.395 0.68130 0.03522 0.25 38.0054 0.19561
289 69.395 0.68130 0.00752 0.05 17.3933 0.19561
290 69.395 0.68130 0.00640 0.05 15.9790 0.19561
291 69.395 0.68130 0.00988 0.07 19.8996 0.19561
292 69.395 0.68130 0.00821 0.06 18.1576 0.19561
293 69.395 0.68130 0.00473 0.03 17.4088 0.19561
294 69.395 0.68130 0.00181 0.01 10.7638 0.19561
295 69.395 0.68130 0.00181 0.01 10.7638 0.19561
296 69.395 0.68130 0.00473 0.03 17.4088 0.19561
297 70.691 0.67039 0.01879 0.14 23.7694 0.19996
298 70.691 0.67039 0.02255 0.16 26.0657 0.19996
299 70.691 0.67039 0.02311 0.17 26.3517 0.19996
300 70.691 0.67039 0.02520 0.18 27.5385 0.19996
301 70.691 0.67039 0.08380 0.60 48.5685 0.19996
302 70.691 0.67039 0.07990 0.57 47.4265 0.19996
303 70.691 0.67039 0.07740 0.56 46.6774 0.19996
304 70.691 0.67039 0.07211 0.52 45.0643 0.19996
305 70.691 0.67039 0.00821 0.06 14.2551 0.19996
306 70.691 0.67039 0.00571 0.04 11.8819 0.19996
307 70.691 0.67039 0.00905 0.07 15.0245 0.19996
308 70.691 0.67039 0.00710 0.05 13.3147 0.19996
309 71.334 0.66514 0.14519 1.04 88.8980 0.20214
310 71.334 0.66514 0.14519 1.04 88.8980 0.20214
311 71.976 0.66000 0.01754 0.13 32.7862 0.20434
312 71.976 0.66000 0.01197 0.09 26.9898 0.20434
313 71.976 0.66000 0.01197 0.09 26.9898 0.20434
314 71.976 0.66000 0.01754 0.13 32.7862 0.20434
315 71.976 0.66000 0.00056 0.00 5.4495 0.20434
316 71.976 0.66000 0.00445 0.03 15.2707 0.20434
317 71.976 0.66000 0.00445 0.03 15.2707 0.20434
318 71.976 0.66000 0.00056 0.00 5.4495 0.20434
319 72.615 0.65498 0.02673 0.19 32.2210 0.20655
320 72.615 0.65498 0.00710 0.05 17.1501 0.20655
321 72.615 0.65498 0.02742 0.20 32.6277 0.20655
322 72.615 0.65498 0.00766 0.06 17.8286 0.20655
323 73.251 0.65007 0.02478 0.18 32.3603 0.20876
324 73.251 0.65007 0.04482 0.32 41.6611 0.20876
325 73.251 0.65007 0.04816 0.35 43.1666 0.20876
326 73.251 0.65007 0.00209 0.01 9.2171 0.20876
327 73.251 0.65007 0.00223 0.02 9.6184 0.20876
328 73.251 0.65007 0.02199 0.16 30.5242 0.20876
329 73.251 0.65007 0.00292 0.02 10.8020 0.20876
330 73.251 0.65007 0.00320 0.02 11.2960 0.20876
331 73.251 0.65007 0.05206 0.37 44.8860 0.20876
332 73.251 0.65007 0.05276 0.38 45.2062 0.20876
333 73.251 0.65007 0.00362 0.03 11.3037 0.20876
334 73.251 0.65007 0.01865 0.13 25.6104 0.20876
335 73.251 0.65007 0.01810 0.13 25.1829 0.20876
336 73.251 0.65007 0.00209 0.01 8.5662 0.20876
337 73.886 0.64528 0.16092 1.16 85.6485 0.21099
338 73.886 0.64528 0.15925 1.14 85.1918 0.21099
339 73.886 0.64528 0.12695 0.91 103.2079 0.21099
340 73.886 0.64528 0.12264 0.88 101.4525 0.21099
341 73.886 0.64528 0.12264 0.88 101.4525 0.21099
342 73.886 0.64528 0.12695 0.91 103.2079 0.21099
343 74.519 0.64058 0.03661 0.26 41.7160 0.21323
344 74.519 0.64058 0.02436 0.18 33.9663 0.21323
345 74.519 0.64058 0.03480 0.25 40.6382 0.21323
346 74.519 0.64058 0.01991 0.14 30.7499 0.21323
347 74.519 0.64058 0.00947 0.07 19.6233 0.21323
348 74.519 0.64058 0.01155 0.08 21.6398 0.21323
349 74.519 0.64058 0.00988 0.07 20.0290 0.21323
350 74.519 0.64058 0.00807 0.06 18.0051 0.21323
351 75.149 0.63599 0.02895 0.21 36.1437 0.21548
352 75.149 0.63599 0.01837 0.13 28.7752 0.21548
353 75.149 0.63599 0.02951 0.21 36.5147 0.21548
354 75.149 0.63599 0.01879 0.14 29.1698 0.21548
355 75.778 0.63150 0.01837 0.13 28.0782 0.21775
356 75.778 0.63150 0.03090 0.22 36.4001 0.21775
357 75.778 0.63150 0.01545 0.11 25.8174 0.21775
358 75.778 0.63150 0.02923 0.21 35.4228 0.21775
359 76.405 0.62710 0.18695 1.34 90.4662 0.22003
360 76.405 0.62710 0.18583 1.34 90.1794 0.22003
361 76.405 0.62710 0.05819 0.42 88.7254 0.22003
362 76.405 0.62710 0.05819 0.42 88.7254 0.22003

# 12. start Validation Reply Form
_vrf_PLAT111_single_phase        
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PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
RESPONSE: This alert can be ruled out by our SHG measurements.
;
_vrf_PLAT112_single_phase        
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit
RESPONSE:  This alert can be ruled out by our SHG measurements.
;
_vrf_PLAT113_single_phase        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Im-3 Check
RESPONSE:  This alert can be ruled out by our SHG measurements.
;
# end Validation Reply Form
