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#\#CIF_1.1 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2020 2.1' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Journal of Materials Chemistry A' _journal_year 2026 _journal_volume 14 _journal_issue 27 _journal_page_first 17355 _journal_page_last 17365 _journal_paper_doi http://dx.doi.org/10.1039/D6TA00458J _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Qu, Fengjin' _publ_contact_author_address ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China ; _publ_contact_author_email qufj@ihep.ac.cn _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;(3 + 2)D modulation governs vacancy ordering and oxide-ion transport in \g-type BIMEVOX conductors ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Yue, Yajun' ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China School of Chemistry South China Normal University Guangzhou 510006, Guangdong China; Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China; ; 'Qu, Fengjin' ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China ; 'Dziegielewska, Aleksandra' ;Faculty of Physics Warsaw University of Technology ul. Koszykowa 75 00-662 Warsaw Poland ; 'Koedtruad, Anucha' ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China ; 'Zheng, Qifeng' ;School of Chemistry South China Normal University Guangzhou 510006, Guangdong China ; 'Kan, Wang Hay' ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China ; 'Hull, Stephen' ;Science and Technology Facilities Council ISIS Facility Rutherford Appleton Laboratory Chilton, Didcot, Oxon OX11 OQX U.K. ; 'Malys, Marcin' ;Faculty of Physics Warsaw University of Technology ul. Koszykowa 75 00-662 Warsaw Poland ; 'Krynski, Marcin' ;Faculty of Physics Warsaw University of Technology ul. Koszykowa 75 00-662 Warsaw Poland ; 'Krok, Franciszek' ;Faculty of Physics Warsaw University of Technology ul. Koszykowa 75 00-662 Warsaw Poland ; 'Honda, Takashi' ;Institute of Materials Structure Science High Energy Accelerator Research Organization (KEK) Tsukuba Ibaraki 305-0801 Japan ; 'Torii, Shuki' ;Institute of Materials Structure Science High Energy Accelerator Research Organization (KEK) Tsukuba Ibaraki 305-0801 Japan ; 'Petricek, Vaclav' ;Department of Structure Analysis Institute of Physics of the Czech Academy of Sciences Na Slovance 2 182 00 Prague 8 Czech Republic ; 'Abrahams, Isaac' ;Department of Chemistry Queen Mary University of London Mile End Road London, E1 4NS U.K. ; 'Miao, Ping' ;Spallation Neutron Source Science Center China Spallation Neutron Source Dongguan, Guangdong, 523803 China Institute of High Energy Physics Chinese Academy of Sciences Beijing, 100049 People's Republic of China ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Bi2 Cu0.1 O5.35 V0.9' _chemical_formula_weight 560.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4/mmm' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,-x2,x3,-x4+1/2,-x5+1/2 3 -x2,x1,x3,-x5,x4+1/2 4 x2,-x1,x3,x5+1/2,-x4 5 -x1,x2,-x3,x5+1/2,x4+1/2 6 x1,-x2,-x3,-x5,-x4 7 x2,x1,-x3,x4,-x5+1/2 8 -x2,-x1,-x3,-x4+1/2,x5 9 -x1,-x2,-x3,-x4,-x5 10 x1,x2,-x3,x4+1/2,x5+1/2 11 x2,-x1,-x3,x5,-x4+1/2 12 -x2,x1,-x3,-x5+1/2,x4 13 x1,-x2,x3,-x5+1/2,-x4+1/2 14 -x1,x2,x3,x5,x4 15 -x2,-x1,x3,-x4,x5+1/2 16 x2,x1,x3,x4+1/2,-x5 17 x1+1/2,x2+1/2,x3+1/2,x4+1/2,x5+1/2 18 -x1+1/2,-x2+1/2,x3+1/2,-x4,-x5 19 -x2+1/2,x1+1/2,x3+1/2,-x5+1/2,x4 20 x2+1/2,-x1+1/2,x3+1/2,x5,-x4+1/2 21 -x1+1/2,x2+1/2,-x3+1/2,x5,x4 22 x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2 23 x2+1/2,x1+1/2,-x3+1/2,x4+1/2,-x5 24 -x2+1/2,-x1+1/2,-x3+1/2,-x4,x5+1/2 25 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-x5+1/2 26 x1+1/2,x2+1/2,-x3+1/2,x4,x5 27 x2+1/2,-x1+1/2,-x3+1/2,x5+1/2,-x4 28 -x2+1/2,x1+1/2,-x3+1/2,-x5,x4+1/2 29 x1+1/2,-x2+1/2,x3+1/2,-x5,-x4 30 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 31 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5 32 x2+1/2,x1+1/2,x3+1/2,x4,-x5+1/2 _cell_length_a 3.92370(15) _cell_length_b 3.92370(15) _cell_length_c 15.4019(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 237.119(17) _cell_formula_units_Z 2 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.364450 0.364450 0.000000 2 -0.364450 0.364450 0.000000 _cell_measurement_reflns_used 3358 _cell_measurement_theta_min 5.25 _cell_measurement_theta_max 29.79 _cell_measurement_temperature 288 _cell_special_details ? _exptl_crystal_density_diffrn 7.8467 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 469 _exptl_crystal_type_of_structure mod _exptl_absorpt_coefficient_mu 78.142 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? #_exptl_crystal_mosaicity ? #_exptl_crystal_mosaic_method ? _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.045 _exptl_absorpt_correction_T_max 1 _exptl_special_details ? #======================================================================= # 7. EXPERIMENTAL DATA _diffrn_ambient_temperature 288 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_details ? _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4054 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 173254 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 29.83 _diffrn_reflns_theta_full 29.83 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.1421 _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_limit_index_m_2_min -3 _diffrn_reflns_limit_index_m_2_max 3 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe 'x-ray' #_diffrn_reflns_av_sunetI_over_netI 0.0166 #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 1874 _reflns_number_gt 1277 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0609 _refine_ls_wR_factor_gt 0.1976 _refine_ls_R_factor_all 0.0875 _refine_ls_wR_factor_ref 0.2263 _refine_ls_goodness_of_fit_ref 1.5306 _refine_ls_goodness_of_fit_gt 1.6370 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1874 _refine_ls_number_parameters 134 _refine_ls_number_restraints 0 _refine_ls_number_constraints 27 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.094474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0356 _refine_ls_shift/su_mean 0.0082 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 380(80) _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' V 0.3005 0.5294 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro system (CCD 43.105a (release 11-01-2024))' _computing_cell_refinement 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_data_reduction 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.5 0.5 0.33147(12) Uani 0.0323(4) 4 1 d . . . Cu1 Cu 0 0 0.5 Uani 0.0449(15) 2 0.9 d . . . V1 V 0 0 0.5 Uani 0.0449(15) 2 0.1 d . . . O1 O 0.5 0 0.25 Uani 0.026(2) 4 1 d . . . O2 O 0 0.5 0.444(3) Uani 0.080(8) 8 0.5 d . . . O3 O 0 0 0.4043(16) Uani 0.080(6) 4 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 Bi 0.0369(6) 0.0369(6) 0.0232(7) 0 0 0 Cu1 Cu 0.059(3) 0.059(3) 0.017(2) 0 0 0 V1 V 0.059(3) 0.059(3) 0.017(2) 0 0 0 O1 O 0.018(3) 0.018(3) 0.044(6) 0 0 0 O2 O 0.061(12) 0.109(15) 0.071(13) 0 0 0 O3 O 0.107(11) 0.107(11) 0.027(9) 0 0 0 #oop_ #_atom_site_anharmonic_ADP_atom_site_label #_atom_site_anharmonic_ADP_tens_elem #_atom_site_anharmonic_ADP_coeff #Bi1 C111 0 #Bi1 C112 0 #Bi1 C113 0.0055(4) #Bi1 C122 0 #Bi1 C123 0 #Bi1 C133 0 #Bi1 C222 0 #Bi1 C223 0.0055(4) #Bi1 C233 0 #Bi1 C333 0.00006(6) #Cu1 C111 0 #Cu1 C112 0 #Cu1 C113 0 #Cu1 C122 0 #Cu1 C123 0 #Cu1 C133 0 #Cu1 C222 0 #Cu1 C223 0 #Cu1 C233 0 #Cu1 C333 0 #V1 C111 0 #V1 C112 0 #V1 C113 0 #V1 C122 0 #V1 C123 0 #V1 C133 0 #V1 C222 0 #V1 C223 0 #V1 C233 0 #V1 C333 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff _atom_site_Fourier_wave_vector_q2_coeff 1 1 0 2 0 1 3 1 1 4 1 -1 5 2 1 6 1 -2 7 1 2 8 -2 1 9 2 0 10 0 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Cu1 0.9 V1 0.1 O2 0.5 O3 0.5 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Bi1_1 Bi1 1 Bi1_2 Bi1 2 Bi1_3 Bi1 3 Bi1_4 Bi1 4 Bi1_5 Bi1 5 Bi1_6 Bi1 6 Bi1_7 Bi1 7 Bi1_8 Bi1 8 Bi1_9 Bi1 9 Bi1_10 Bi1 10 Cu1_1 Cu1 1 Cu1_2 Cu1 2 Cu1_3 Cu1 3 Cu1_4 Cu1 4 Cu1_5 Cu1 5 Cu1_6 Cu1 6 Cu1_7 Cu1 7 Cu1_8 Cu1 8 Cu1_9 Cu1 9 Cu1_10 Cu1 10 V1_1 V1 1 V1_2 V1 2 V1_3 V1 3 V1_4 V1 4 V1_5 V1 5 V1_6 V1 6 V1_7 V1 7 V1_8 V1 8 V1_9 V1 9 V1_10 V1 10 O1_1 O1 1 O1_2 O1 2 O1_3 O1 3 O1_4 O1 4 O1_5 O1 5 O1_6 O1 6 O1_7 O1 7 O1_8 O1 8 O1_9 O1 9 O1_10 O1 10 O2_1 O2 1 O2_2 O2 2 O2_3 O2 3 O2_4 O2 4 O2_5 O2 5 O2_6 O2 6 O2_7 O2 7 O2_8 O2 8 O2_9 O2 9 O2_10 O2 10 O3_1 O3 1 O3_2 O3 2 O3_3 O3 3 O3_4 O3 4 O3_5 O3 5 O3_6 O3 6 O3_7 O3 7 O3_8 O3 8 O3_9 O3 9 O3_10 O3 10 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Bi1_1 0 0 Bi1_2 0 0 Bi1_3 0 0 Bi1_4 0 0 Bi1_5 0 0 Bi1_6 0 0 Bi1_7 0 0 Bi1_8 0 0 Bi1_9 0 0 Bi1_10 0 0 Cu1_1 0 0 Cu1_2 0 0 Cu1_3 -0.29(3) 0 Cu1_4 0.29(3) 0 Cu1_5 0 0 Cu1_6 0 0 Cu1_7 0 0 Cu1_8 0 0 Cu1_9 -0.16(2) 0 Cu1_10 -0.16(2) 0 V1_1 0 0 V1_2 0 0 V1_3 0.29(3) 0 V1_4 -0.29(3) 0 V1_5 0 0 V1_6 0 0 V1_7 0 0 V1_8 0 0 V1_9 0.16(2) 0 V1_10 0.16(2) 0 O1_1 0 0 O1_2 0 0 O1_3 0 0 O1_4 0 0 O1_5 0 0 O1_6 0 0 O1_7 0 0 O1_8 0 0 O1_9 0 0 O1_10 0 0 O2_1 0 -0.129(12) O2_2 0 -0.129(12) O2_3 0.07(2) 0 O2_4 0.05(2) 0 O2_5 0 -0.021(13) O2_6 0 -0.173(16) O2_7 0 -0.021(13) O2_8 0 -0.173(16) O2_9 0.016(11) 0 O2_10 0.016(11) 0 O3_1 0 0 O3_2 0 0 O3_3 0.045(19) 0 O3_4 -0.045(19) 0 O3_5 0 -0.131(13) O3_6 0 0.131(13) O3_7 0 -0.131(13) O3_8 0 0.131(13) O3_9 -0.005(18) 0 O3_10 -0.005(18) 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Bi1_x_1 Bi1 x 1 Bi1_y_1 Bi1 y 1 Bi1_z_1 Bi1 z 1 Bi1_x_2 Bi1 x 2 Bi1_y_2 Bi1 y 2 Bi1_z_2 Bi1 z 2 Bi1_x_3 Bi1 x 3 Bi1_y_3 Bi1 y 3 Bi1_z_3 Bi1 z 3 Bi1_x_4 Bi1 x 4 Bi1_y_4 Bi1 y 4 Bi1_z_4 Bi1 z 4 Bi1_x_5 Bi1 x 5 Bi1_y_5 Bi1 y 5 Bi1_z_5 Bi1 z 5 Bi1_x_6 Bi1 x 6 Bi1_y_6 Bi1 y 6 Bi1_z_6 Bi1 z 6 Bi1_x_7 Bi1 x 7 Bi1_y_7 Bi1 y 7 Bi1_z_7 Bi1 z 7 Bi1_x_8 Bi1 x 8 Bi1_y_8 Bi1 y 8 Bi1_z_8 Bi1 z 8 Bi1_x_9 Bi1 x 9 Bi1_y_9 Bi1 y 9 Bi1_z_9 Bi1 z 9 Bi1_x_10 Bi1 x 10 Bi1_y_10 Bi1 y 10 Bi1_z_10 Bi1 z 10 Cu1_x_1 Cu1 x 1 Cu1_y_1 Cu1 y 1 Cu1_z_1 Cu1 z 1 Cu1_x_2 Cu1 x 2 Cu1_y_2 Cu1 y 2 Cu1_z_2 Cu1 z 2 Cu1_x_3 Cu1 x 3 Cu1_y_3 Cu1 y 3 Cu1_z_3 Cu1 z 3 Cu1_x_4 Cu1 x 4 Cu1_y_4 Cu1 y 4 Cu1_z_4 Cu1 z 4 Cu1_x_5 Cu1 x 5 Cu1_y_5 Cu1 y 5 Cu1_z_5 Cu1 z 5 Cu1_x_6 Cu1 x 6 Cu1_y_6 Cu1 y 6 Cu1_z_6 Cu1 z 6 Cu1_x_7 Cu1 x 7 Cu1_y_7 Cu1 y 7 Cu1_z_7 Cu1 z 7 Cu1_x_8 Cu1 x 8 Cu1_y_8 Cu1 y 8 Cu1_z_8 Cu1 z 8 Cu1_x_9 Cu1 x 9 Cu1_y_9 Cu1 y 9 Cu1_z_9 Cu1 z 9 Cu1_x_10 Cu1 x 10 Cu1_y_10 Cu1 y 10 Cu1_z_10 Cu1 z 10 V1_x_1 V1 x 1 V1_y_1 V1 y 1 V1_z_1 V1 z 1 V1_x_2 V1 x 2 V1_y_2 V1 y 2 V1_z_2 V1 z 2 V1_x_3 V1 x 3 V1_y_3 V1 y 3 V1_z_3 V1 z 3 V1_x_4 V1 x 4 V1_y_4 V1 y 4 V1_z_4 V1 z 4 V1_x_5 V1 x 5 V1_y_5 V1 y 5 V1_z_5 V1 z 5 V1_x_6 V1 x 6 V1_y_6 V1 y 6 V1_z_6 V1 z 6 V1_x_7 V1 x 7 V1_y_7 V1 y 7 V1_z_7 V1 z 7 V1_x_8 V1 x 8 V1_y_8 V1 y 8 V1_z_8 V1 z 8 V1_x_9 V1 x 9 V1_y_9 V1 y 9 V1_z_9 V1 z 9 V1_x_10 V1 x 10 V1_y_10 V1 y 10 V1_z_10 V1 z 10 O1_x_1 O1 x 1 O1_y_1 O1 y 1 O1_z_1 O1 z 1 O1_x_2 O1 x 2 O1_y_2 O1 y 2 O1_z_2 O1 z 2 O1_x_3 O1 x 3 O1_y_3 O1 y 3 O1_z_3 O1 z 3 O1_x_4 O1 x 4 O1_y_4 O1 y 4 O1_z_4 O1 z 4 O1_x_5 O1 x 5 O1_y_5 O1 y 5 O1_z_5 O1 z 5 O1_x_6 O1 x 6 O1_y_6 O1 y 6 O1_z_6 O1 z 6 O1_x_7 O1 x 7 O1_y_7 O1 y 7 O1_z_7 O1 z 7 O1_x_8 O1 x 8 O1_y_8 O1 y 8 O1_z_8 O1 z 8 O1_x_9 O1 x 9 O1_y_9 O1 y 9 O1_z_9 O1 z 9 O1_x_10 O1 x 10 O1_y_10 O1 y 10 O1_z_10 O1 z 10 O2_x_1 O2 x 1 O2_y_1 O2 y 1 O2_z_1 O2 z 1 O2_x_2 O2 x 2 O2_y_2 O2 y 2 O2_z_2 O2 z 2 O2_x_3 O2 x 3 O2_y_3 O2 y 3 O2_z_3 O2 z 3 O2_x_4 O2 x 4 O2_y_4 O2 y 4 O2_z_4 O2 z 4 O2_x_5 O2 x 5 O2_y_5 O2 y 5 O2_z_5 O2 z 5 O2_x_6 O2 x 6 O2_y_6 O2 y 6 O2_z_6 O2 z 6 O2_x_7 O2 x 7 O2_y_7 O2 y 7 O2_z_7 O2 z 7 O2_x_8 O2 x 8 O2_y_8 O2 y 8 O2_z_8 O2 z 8 O2_x_9 O2 x 9 O2_y_9 O2 y 9 O2_z_9 O2 z 9 O2_x_10 O2 x 10 O2_y_10 O2 y 10 O2_z_10 O2 z 10 O3_x_1 O3 x 1 O3_y_1 O3 y 1 O3_z_1 O3 z 1 O3_x_2 O3 x 2 O3_y_2 O3 y 2 O3_z_2 O3 z 2 O3_x_3 O3 x 3 O3_y_3 O3 y 3 O3_z_3 O3 z 3 O3_x_4 O3 x 4 O3_y_4 O3 y 4 O3_z_4 O3 z 4 O3_x_5 O3 x 5 O3_y_5 O3 y 5 O3_z_5 O3 z 5 O3_x_6 O3 x 6 O3_y_6 O3 y 6 O3_z_6 O3 z 6 O3_x_7 O3 x 7 O3_y_7 O3 y 7 O3_z_7 O3 z 7 O3_x_8 O3 x 8 O3_y_8 O3 y 8 O3_z_8 O3 z 8 O3_x_9 O3 x 9 O3_y_9 O3 y 9 O3_z_9 O3 z 9 O3_x_10 O3 x 10 O3_y_10 O3 y 10 O3_z_10 O3 z 10 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bi1_x_1 0.00366(12) 0 Bi1_y_1 -0.00366(12) 0 Bi1_z_1 0 0 Bi1_x_2 -0.00366(12) 0 Bi1_y_2 -0.00366(12) 0 Bi1_z_2 0 0 Bi1_x_3 0 0 Bi1_y_3 0 0.0124(3) Bi1_z_3 -0.00236(6) 0 Bi1_x_4 0 -0.0124(3) Bi1_y_4 0 0 Bi1_z_4 0.00236(6) 0 Bi1_x_5 0.00519(14) 0 Bi1_y_5 0.00203(12) 0 Bi1_z_5 0 -0.00116(3) Bi1_x_6 -0.00203(12) 0 Bi1_y_6 0.00519(14) 0 Bi1_z_6 0 0.00116(3) Bi1_x_7 -0.00519(14) 0 Bi1_y_7 0.00203(12) 0 Bi1_z_7 0 -0.00116(3) Bi1_x_8 0.00203(12) 0 Bi1_y_8 0.00519(14) 0 Bi1_z_8 0 0.00116(3) Bi1_x_9 0 0.00015(12) Bi1_y_9 0 0.00015(12) Bi1_z_9 -0.00024(4) 0 Bi1_x_10 0 -0.00015(12) Bi1_y_10 0 0.00015(12) Bi1_z_10 -0.00024(4) 0 Cu1_x_1 0 0 Cu1_y_1 0 0 Cu1_z_1 0 0 Cu1_x_2 0 0 Cu1_y_2 0 0 Cu1_z_2 0 0 Cu1_x_3 0 0 Cu1_y_3 0 -0.0206(11) Cu1_z_3 0 0 Cu1_x_4 0 0.0206(11) Cu1_y_4 0 0 Cu1_z_4 0 0 Cu1_x_5 0 0 Cu1_y_5 0 0 Cu1_z_5 0 -0.00048(12) Cu1_x_6 0 0 Cu1_y_6 0 0 Cu1_z_6 0 0.00048(12) Cu1_x_7 0 0 Cu1_y_7 0 0 Cu1_z_7 0 -0.00048(12) Cu1_x_8 0 0 Cu1_y_8 0 0 Cu1_z_8 0 0.00048(12) Cu1_x_9 0 -0.0015(6) Cu1_y_9 0 -0.0015(6) Cu1_z_9 0 0 Cu1_x_10 0 0.0015(6) Cu1_y_10 0 -0.0015(6) Cu1_z_10 0 0 V1_x_1 0 0 V1_y_1 0 0 V1_z_1 0 0 V1_x_2 0 0 V1_y_2 0 0 V1_z_2 0 0 V1_x_3 0 0 V1_y_3 0 -0.0206(11) V1_z_3 0 0 V1_x_4 0 0.0206(11) V1_y_4 0 0 V1_z_4 0 0 V1_x_5 0 0 V1_y_5 0 0 V1_z_5 0 -0.00048(12) V1_x_6 0 0 V1_y_6 0 0 V1_z_6 0 0.00048(12) V1_x_7 0 0 V1_y_7 0 0 V1_z_7 0 -0.00048(12) V1_x_8 0 0 V1_y_8 0 0 V1_z_8 0 0.00048(12) V1_x_9 0 -0.0015(6) V1_y_9 0 -0.0015(6) V1_z_9 0 0 V1_x_10 0 0.0015(6) V1_y_10 0 -0.0015(6) V1_z_10 0 0 O1_x_1 -0.0082(9) 0 O1_y_1 0.0082(9) 0 O1_z_1 0 -0.0009(4) O1_x_2 0.0082(9) 0 O1_y_2 0.0082(9) 0 O1_z_2 0 -0.0009(4) O1_x_3 0 0 O1_y_3 0 0.0065(13) O1_z_3 0.0020(4) 0 O1_x_4 0 -0.0065(13) O1_y_4 0 0 O1_z_4 0.0020(4) 0 O1_x_5 -0.0028(8) 0 O1_y_5 -0.0002(8) 0 O1_z_5 0 0.0037(3) O1_x_6 0.0002(8) 0 O1_y_6 -0.0028(8) 0 O1_z_6 0 0.0037(3) O1_x_7 0.0028(8) 0 O1_y_7 -0.0002(8) 0 O1_z_7 0 0.0037(3) O1_x_8 -0.0002(8) 0 O1_y_8 -0.0028(8) 0 O1_z_8 0 0.0037(3) O1_x_9 0 -0.0027(7) O1_y_9 0 -0.0027(7) O1_z_9 0 0 O1_x_10 0 0.0027(7) O1_y_10 0 -0.0027(7) O1_z_10 0 0 O2_x_1 -0.016(7) 0 O2_y_1 -0.041(5) 0 O2_z_1 0 -0.0084(19) O2_x_2 0.016(7) 0 O2_y_2 -0.041(5) 0 O2_z_2 0 -0.0084(19) O2_x_3 0 0 O2_y_3 0 -0.068(11) O2_z_3 0.013(3) 0 O2_x_4 0 0.015(8) O2_y_4 0 0 O2_z_4 0.0005(18) 0 O2_x_5 0.013(4) 0 O2_y_5 0.013(4) 0 O2_z_5 0 0.0015(11) O2_x_6 0.005(4) 0 O2_y_6 0.048(6) 0 O2_z_6 0 -0.012(3) O2_x_7 -0.013(4) 0 O2_y_7 0.013(4) 0 O2_z_7 0 0.0015(11) O2_x_8 -0.005(4) 0 O2_y_8 0.048(6) 0 O2_z_8 0 -0.012(3) O2_x_9 0 -0.003(5) O2_y_9 0 0.006(5) O2_z_9 -0.0011(10) 0 O2_x_10 0 0.003(5) O2_y_10 0 0.006(5) O2_z_10 -0.0011(10) 0 O3_x_1 -0.062(6) 0 O3_y_1 0.062(6) 0 O3_z_1 0 0 O3_x_2 0.062(6) 0 O3_y_2 0.062(6) 0 O3_z_2 0 0 O3_x_3 0 0 O3_y_3 0 0.032(7) O3_z_3 -0.0005(12) 0 O3_x_4 0 -0.032(7) O3_y_4 0 0 O3_z_4 0.0005(12) 0 O3_x_5 -0.031(4) 0 O3_y_5 -0.015(5) 0 O3_z_5 0 0.0052(12) O3_x_6 0.015(5) 0 O3_y_6 -0.031(4) 0 O3_z_6 0 -0.0052(12) O3_x_7 0.031(4) 0 O3_y_7 -0.015(5) 0 O3_z_7 0 0.0052(12) O3_x_8 -0.015(5) 0 O3_y_8 -0.031(4) 0 O3_z_8 0 -0.0052(12) O3_x_9 0 0.029(5) O3_y_9 0 0.029(5) O3_z_9 0.0034(11) 0 O3_x_10 0 -0.029(5) O3_y_10 0 0.029(5) O3_z_10 0.0034(11) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Bi1_U11_1 Bi1 U11 1 Bi1_U22_1 Bi1 U22 1 Bi1_U33_1 Bi1 U33 1 Bi1_U12_1 Bi1 U12 1 Bi1_U13_1 Bi1 U13 1 Bi1_U23_1 Bi1 U23 1 Bi1_U11_2 Bi1 U11 2 Bi1_U22_2 Bi1 U22 2 Bi1_U33_2 Bi1 U33 2 Bi1_U12_2 Bi1 U12 2 Bi1_U13_2 Bi1 U13 2 Bi1_U23_2 Bi1 U23 2 Bi1_U11_3 Bi1 U11 3 Bi1_U22_3 Bi1 U22 3 Bi1_U33_3 Bi1 U33 3 Bi1_U12_3 Bi1 U12 3 Bi1_U13_3 Bi1 U13 3 Bi1_U23_3 Bi1 U23 3 Bi1_U11_4 Bi1 U11 4 Bi1_U22_4 Bi1 U22 4 Bi1_U33_4 Bi1 U33 4 Bi1_U12_4 Bi1 U12 4 Bi1_U13_4 Bi1 U13 4 Bi1_U23_4 Bi1 U23 4 Bi1_U11_5 Bi1 U11 5 Bi1_U22_5 Bi1 U22 5 Bi1_U33_5 Bi1 U33 5 Bi1_U12_5 Bi1 U12 5 Bi1_U13_5 Bi1 U13 5 Bi1_U23_5 Bi1 U23 5 Bi1_U11_6 Bi1 U11 6 Bi1_U22_6 Bi1 U22 6 Bi1_U33_6 Bi1 U33 6 Bi1_U12_6 Bi1 U12 6 Bi1_U13_6 Bi1 U13 6 Bi1_U23_6 Bi1 U23 6 Bi1_U11_7 Bi1 U11 7 Bi1_U22_7 Bi1 U22 7 Bi1_U33_7 Bi1 U33 7 Bi1_U12_7 Bi1 U12 7 Bi1_U13_7 Bi1 U13 7 Bi1_U23_7 Bi1 U23 7 Bi1_U11_8 Bi1 U11 8 Bi1_U22_8 Bi1 U22 8 Bi1_U33_8 Bi1 U33 8 Bi1_U12_8 Bi1 U12 8 Bi1_U13_8 Bi1 U13 8 Bi1_U23_8 Bi1 U23 8 Bi1_U11_9 Bi1 U11 9 Bi1_U22_9 Bi1 U22 9 Bi1_U33_9 Bi1 U33 9 Bi1_U12_9 Bi1 U12 9 Bi1_U13_9 Bi1 U13 9 Bi1_U23_9 Bi1 U23 9 Bi1_U11_10 Bi1 U11 10 Bi1_U22_10 Bi1 U22 10 Bi1_U33_10 Bi1 U33 10 Bi1_U12_10 Bi1 U12 10 Bi1_U13_10 Bi1 U13 10 Bi1_U23_10 Bi1 U23 10 Cu1_U11_1 Cu1 U11 1 Cu1_U22_1 Cu1 U22 1 Cu1_U33_1 Cu1 U33 1 Cu1_U12_1 Cu1 U12 1 Cu1_U13_1 Cu1 U13 1 Cu1_U23_1 Cu1 U23 1 Cu1_U11_2 Cu1 U11 2 Cu1_U22_2 Cu1 U22 2 Cu1_U33_2 Cu1 U33 2 Cu1_U12_2 Cu1 U12 2 Cu1_U13_2 Cu1 U13 2 Cu1_U23_2 Cu1 U23 2 Cu1_U11_3 Cu1 U11 3 Cu1_U22_3 Cu1 U22 3 Cu1_U33_3 Cu1 U33 3 Cu1_U12_3 Cu1 U12 3 Cu1_U13_3 Cu1 U13 3 Cu1_U23_3 Cu1 U23 3 Cu1_U11_4 Cu1 U11 4 Cu1_U22_4 Cu1 U22 4 Cu1_U33_4 Cu1 U33 4 Cu1_U12_4 Cu1 U12 4 Cu1_U13_4 Cu1 U13 4 Cu1_U23_4 Cu1 U23 4 Cu1_U11_5 Cu1 U11 5 Cu1_U22_5 Cu1 U22 5 Cu1_U33_5 Cu1 U33 5 Cu1_U12_5 Cu1 U12 5 Cu1_U13_5 Cu1 U13 5 Cu1_U23_5 Cu1 U23 5 Cu1_U11_6 Cu1 U11 6 Cu1_U22_6 Cu1 U22 6 Cu1_U33_6 Cu1 U33 6 Cu1_U12_6 Cu1 U12 6 Cu1_U13_6 Cu1 U13 6 Cu1_U23_6 Cu1 U23 6 Cu1_U11_7 Cu1 U11 7 Cu1_U22_7 Cu1 U22 7 Cu1_U33_7 Cu1 U33 7 Cu1_U12_7 Cu1 U12 7 Cu1_U13_7 Cu1 U13 7 Cu1_U23_7 Cu1 U23 7 Cu1_U11_8 Cu1 U11 8 Cu1_U22_8 Cu1 U22 8 Cu1_U33_8 Cu1 U33 8 Cu1_U12_8 Cu1 U12 8 Cu1_U13_8 Cu1 U13 8 Cu1_U23_8 Cu1 U23 8 Cu1_U11_9 Cu1 U11 9 Cu1_U22_9 Cu1 U22 9 Cu1_U33_9 Cu1 U33 9 Cu1_U12_9 Cu1 U12 9 Cu1_U13_9 Cu1 U13 9 Cu1_U23_9 Cu1 U23 9 Cu1_U11_10 Cu1 U11 10 Cu1_U22_10 Cu1 U22 10 Cu1_U33_10 Cu1 U33 10 Cu1_U12_10 Cu1 U12 10 Cu1_U13_10 Cu1 U13 10 Cu1_U23_10 Cu1 U23 10 V1_U11_1 V1 U11 1 V1_U22_1 V1 U22 1 V1_U33_1 V1 U33 1 V1_U12_1 V1 U12 1 V1_U13_1 V1 U13 1 V1_U23_1 V1 U23 1 V1_U11_2 V1 U11 2 V1_U22_2 V1 U22 2 V1_U33_2 V1 U33 2 V1_U12_2 V1 U12 2 V1_U13_2 V1 U13 2 V1_U23_2 V1 U23 2 V1_U11_3 V1 U11 3 V1_U22_3 V1 U22 3 V1_U33_3 V1 U33 3 V1_U12_3 V1 U12 3 V1_U13_3 V1 U13 3 V1_U23_3 V1 U23 3 V1_U11_4 V1 U11 4 V1_U22_4 V1 U22 4 V1_U33_4 V1 U33 4 V1_U12_4 V1 U12 4 V1_U13_4 V1 U13 4 V1_U23_4 V1 U23 4 V1_U11_5 V1 U11 5 V1_U22_5 V1 U22 5 V1_U33_5 V1 U33 5 V1_U12_5 V1 U12 5 V1_U13_5 V1 U13 5 V1_U23_5 V1 U23 5 V1_U11_6 V1 U11 6 V1_U22_6 V1 U22 6 V1_U33_6 V1 U33 6 V1_U12_6 V1 U12 6 V1_U13_6 V1 U13 6 V1_U23_6 V1 U23 6 V1_U11_7 V1 U11 7 V1_U22_7 V1 U22 7 V1_U33_7 V1 U33 7 V1_U12_7 V1 U12 7 V1_U13_7 V1 U13 7 V1_U23_7 V1 U23 7 V1_U11_8 V1 U11 8 V1_U22_8 V1 U22 8 V1_U33_8 V1 U33 8 V1_U12_8 V1 U12 8 V1_U13_8 V1 U13 8 V1_U23_8 V1 U23 8 V1_U11_9 V1 U11 9 V1_U22_9 V1 U22 9 V1_U33_9 V1 U33 9 V1_U12_9 V1 U12 9 V1_U13_9 V1 U13 9 V1_U23_9 V1 U23 9 V1_U11_10 V1 U11 10 V1_U22_10 V1 U22 10 V1_U33_10 V1 U33 10 V1_U12_10 V1 U12 10 V1_U13_10 V1 U13 10 V1_U23_10 V1 U23 10 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Bi1_U11_1 0 0.00290(17) Bi1_U22_1 0 -0.00290(17) Bi1_U33_1 0 0 Bi1_U12_1 0 0 Bi1_U13_1 0.00136(10) 0 Bi1_U23_1 -0.00136(10) 0 Bi1_U11_2 0 0.00290(17) Bi1_U22_2 0 -0.00290(17) Bi1_U33_2 0 0 Bi1_U12_2 0 0 Bi1_U13_2 -0.00136(10) 0 Bi1_U23_2 -0.00136(10) 0 Bi1_U11_3 0.00506(15) 0 Bi1_U22_3 -0.00059(16) 0 Bi1_U33_3 0.00029(17) 0 Bi1_U12_3 0 0 Bi1_U13_3 0 0 Bi1_U23_3 0 0.00453(15) Bi1_U11_4 0.00059(16) 0 Bi1_U22_4 -0.00506(15) 0 Bi1_U33_4 -0.00029(17) 0 Bi1_U12_4 0 0 Bi1_U13_4 0 -0.00453(15) Bi1_U23_4 0 0 Bi1_U11_5 0 -0.00511(13) Bi1_U22_5 0 0.00704(13) Bi1_U33_5 0 0.00240(12) Bi1_U12_5 0 -0.00162(8) Bi1_U13_5 0.00315(9) 0 Bi1_U23_5 -0.00190(8) 0 Bi1_U11_6 0 -0.00704(13) Bi1_U22_6 0 0.00511(13) Bi1_U33_6 0 -0.00240(12) Bi1_U12_6 0 -0.00162(8) Bi1_U13_6 0.00190(8) 0 Bi1_U23_6 0.00315(9) 0 Bi1_U11_7 0 -0.00511(13) Bi1_U22_7 0 0.00704(13) Bi1_U33_7 0 0.00240(12) Bi1_U12_7 0 0.00162(8) Bi1_U13_7 -0.00315(9) 0 Bi1_U23_7 -0.00190(8) 0 Bi1_U11_8 0 -0.00704(13) Bi1_U22_8 0 0.00511(13) Bi1_U33_8 0 -0.00240(12) Bi1_U12_8 0 0.00162(8) Bi1_U13_8 -0.00190(8) 0 Bi1_U23_8 0.00315(9) 0 Bi1_U11_9 -0.00793(13) 0 Bi1_U22_9 -0.00793(13) 0 Bi1_U33_9 -0.00160(14) 0 Bi1_U12_9 0.00397(13) 0 Bi1_U13_9 0 0.00102(9) Bi1_U23_9 0 0.00102(9) Bi1_U11_10 -0.00793(13) 0 Bi1_U22_10 -0.00793(13) 0 Bi1_U33_10 -0.00160(14) 0 Bi1_U12_10 -0.00397(13) 0 Bi1_U13_10 0 -0.00102(9) Bi1_U23_10 0 0.00102(9) Cu1_U11_1 0 0 Cu1_U22_1 0 0 Cu1_U33_1 0 0 Cu1_U12_1 0 0 Cu1_U13_1 0.0000(5) 0 Cu1_U23_1 0.0000(5) 0 Cu1_U11_2 0 0 Cu1_U22_2 0 0 Cu1_U33_2 0 0 Cu1_U12_2 0 0 Cu1_U13_2 0.0000(5) 0 Cu1_U23_2 0.0000(5) 0 Cu1_U11_3 0.0125(15) 0 Cu1_U22_3 0.0122(16) 0 Cu1_U33_3 -0.0015(8) 0 Cu1_U12_3 0 0 Cu1_U13_3 0 0 Cu1_U23_3 0 0 Cu1_U11_4 -0.0122(16) 0 Cu1_U22_4 -0.0125(15) 0 Cu1_U33_4 0.0015(8) 0 Cu1_U12_4 0 0 Cu1_U13_4 0 0 Cu1_U23_4 0 0 Cu1_U11_5 0 0 Cu1_U22_5 0 0 Cu1_U33_5 0 0 Cu1_U12_5 0 0 Cu1_U13_5 -0.0016(5) 0 Cu1_U23_5 0.0008(4) 0 Cu1_U11_6 0 0 Cu1_U22_6 0 0 Cu1_U33_6 0 0 Cu1_U12_6 0 0 Cu1_U13_6 -0.0008(4) 0 Cu1_U23_6 -0.0016(5) 0 Cu1_U11_7 0 0 Cu1_U22_7 0 0 Cu1_U33_7 0 0 Cu1_U12_7 0 0 Cu1_U13_7 0.0016(5) 0 Cu1_U23_7 0.0008(4) 0 Cu1_U11_8 0 0 Cu1_U22_8 0 0 Cu1_U33_8 0 0 Cu1_U12_8 0 0 Cu1_U13_8 0.0008(4) 0 Cu1_U23_8 -0.0016(5) 0 Cu1_U11_9 0.0004(8) 0 Cu1_U22_9 0.0004(8) 0 Cu1_U33_9 0.0001(8) 0 Cu1_U12_9 0.0030(7) 0 Cu1_U13_9 0 0 Cu1_U23_9 0 0 Cu1_U11_10 0.0004(8) 0 Cu1_U22_10 0.0004(8) 0 Cu1_U33_10 0.0001(8) 0 Cu1_U12_10 -0.0030(7) 0 Cu1_U13_10 0 0 Cu1_U23_10 0 0 V1_U11_1 0 0 V1_U22_1 0 0 V1_U33_1 0 0 V1_U12_1 0 0 V1_U13_1 0.0000(5) 0 V1_U23_1 0.0000(5) 0 V1_U11_2 0 0 V1_U22_2 0 0 V1_U33_2 0 0 V1_U12_2 0 0 V1_U13_2 0.0000(5) 0 V1_U23_2 0.0000(5) 0 V1_U11_3 0.0125(15) 0 V1_U22_3 0.0122(16) 0 V1_U33_3 -0.0015(8) 0 V1_U12_3 0 0 V1_U13_3 0 0 V1_U23_3 0 0 V1_U11_4 -0.0122(16) 0 V1_U22_4 -0.0125(15) 0 V1_U33_4 0.0015(8) 0 V1_U12_4 0 0 V1_U13_4 0 0 V1_U23_4 0 0 V1_U11_5 0 0 V1_U22_5 0 0 V1_U33_5 0 0 V1_U12_5 0 0 V1_U13_5 -0.0016(5) 0 V1_U23_5 0.0008(4) 0 V1_U11_6 0 0 V1_U22_6 0 0 V1_U33_6 0 0 V1_U12_6 0 0 V1_U13_6 -0.0008(4) 0 V1_U23_6 -0.0016(5) 0 V1_U11_7 0 0 V1_U22_7 0 0 V1_U33_7 0 0 V1_U12_7 0 0 V1_U13_7 0.0016(5) 0 V1_U23_7 0.0008(4) 0 V1_U11_8 0 0 V1_U22_8 0 0 V1_U33_8 0 0 V1_U12_8 0 0 V1_U13_8 0.0008(4) 0 V1_U23_8 -0.0016(5) 0 V1_U11_9 0.0004(8) 0 V1_U22_9 0.0004(8) 0 V1_U33_9 0.0001(8) 0 V1_U12_9 0.0030(7) 0 V1_U13_9 0 0 V1_U23_9 0 0 V1_U11_10 0.0004(8) 0 V1_U22_10 0.0004(8) 0 V1_U33_10 0.0001(8) 0 V1_U12_10 -0.0030(7) 0 V1_U13_10 0 0 V1_U23_10 0 0 #oop_ #_atom_site_anharmonic_ADP_Fourier_atom_site_label #_atom_site_anharmonic_ADP_Fourier_tens_elem #_atom_site_anharmonic_ADP_Fourier_wave_vector_seq_id #_atom_site_anharmonic_ADP_Fourier_param_cos #_atom_site_anharmonic_ADP_Fourier_param_sin #Bi1 C111 1 0.0080(16) 0 #Bi1 C112 1 0.0003(8) 0 #Bi1 C113 1 0 -0.0024(3) #Bi1 C122 1 -0.0003(8) 0 #Bi1 C123 1 0 0 #Bi1 C133 1 0.00013(5) 0 #Bi1 C222 1 -0.0080(16) 0 #Bi1 C223 1 0 0.0024(3) #Bi1 C233 1 -0.00013(5) 0 #Bi1 C333 1 0 0 #Bi1 C111 2 -0.0080(16) 0 #Bi1 C112 2 0.0003(8) 0 #Bi1 C113 2 0 -0.0024(3) #Bi1 C122 2 0.0003(8) 0 #Bi1 C123 2 0 0 #Bi1 C133 2 -0.00013(5) 0 #Bi1 C222 2 -0.0080(16) 0 #Bi1 C223 2 0 0.0024(3) #Bi1 C233 2 -0.00013(5) 0 #Bi1 C333 2 0 0 #Bi1 C111 3 0 0 #Bi1 C112 3 0 -0.0047(15) #Bi1 C113 3 0.0020(3) 0 #Bi1 C122 3 0 0 #Bi1 C123 3 0 0 #Bi1 C133 3 0 0 #Bi1 C222 3 0 -0.006(3) #Bi1 C223 3 0.0018(3) 0 #Bi1 C233 3 0 0.00001(8) #Bi1 C333 3 0.00011(4) 0 #Bi1 C111 4 0 0.006(3) #Bi1 C112 4 0 0 #Bi1 C113 4 -0.0018(3) 0 #Bi1 C122 4 0 0.0047(15) #Bi1 C123 4 0 0 #Bi1 C133 4 0 -0.00001(8) #Bi1 C222 4 0 0 #Bi1 C223 4 -0.0020(3) 0 #Bi1 C233 4 0 0 #Bi1 C333 4 -0.00011(4) 0 #Bi1 C111 5 0.0113(19) 0 #Bi1 C112 5 -0.0002(8) 0 #Bi1 C113 5 0 -0.0002(2) #Bi1 C122 5 -0.0135(9) 0 #Bi1 C123 5 0 -0.00172(13) #Bi1 C133 5 0.00025(6) 0 #Bi1 C222 5 -0.0063(15) 0 #Bi1 C223 5 0 0.0018(2) #Bi1 C233 5 -0.00013(5) 0 #Bi1 C333 5 0 0.00007(2) #Bi1 C111 6 0.0063(15) 0 #Bi1 C112 6 -0.0135(9) 0 #Bi1 C113 6 0 -0.0018(2) #Bi1 C122 6 0.0002(8) 0 #Bi1 C123 6 0 -0.00172(13) #Bi1 C133 6 0.00013(5) 0 #Bi1 C222 6 0.0113(19) 0 #Bi1 C223 6 0 0.0002(2) #Bi1 C233 6 0.00025(6) 0 #Bi1 C333 6 0 -0.00007(2) #Bi1 C111 7 -0.0113(19) 0 #Bi1 C112 7 -0.0002(8) 0 #Bi1 C113 7 0 -0.0002(2) #Bi1 C122 7 0.0135(9) 0 #Bi1 C123 7 0 0.00172(13) #Bi1 C133 7 -0.00025(6) 0 #Bi1 C222 7 -0.0063(15) 0 #Bi1 C223 7 0 0.0018(2) #Bi1 C233 7 -0.00013(5) 0 #Bi1 C333 7 0 0.00007(2) #Bi1 C111 8 -0.0063(15) 0 #Bi1 C112 8 -0.0135(9) 0 #Bi1 C113 8 0 -0.0018(2) #Bi1 C122 8 -0.0002(8) 0 #Bi1 C123 8 0 0.00172(13) #Bi1 C133 8 -0.00013(5) 0 #Bi1 C222 8 0.0113(19) 0 #Bi1 C223 8 0 0.0002(2) #Bi1 C233 8 0.00025(6) 0 #Bi1 C333 8 0 -0.00007(2) #Bi1 C111 9 0 0.0083(15) #Bi1 C112 9 0 0.0018(9) #Bi1 C113 9 -0.0023(2) 0 #Bi1 C122 9 0 0.0018(9) #Bi1 C123 9 0.0026(2) 0 #Bi1 C133 9 0 0.00019(5) #Bi1 C222 9 0 0.0083(15) #Bi1 C223 9 -0.0023(2) 0 #Bi1 C233 9 0 0.00019(5) #Bi1 C333 9 0.00004(3) 0 #Bi1 C111 10 0 -0.0083(15) #Bi1 C112 10 0 0.0018(9) #Bi1 C113 10 -0.0023(2) 0 #Bi1 C122 10 0 -0.0018(9) #Bi1 C123 10 -0.0026(2) 0 #Bi1 C133 10 0 -0.00019(5) #Bi1 C222 10 0 0.0083(15) #Bi1 C223 10 -0.0023(2) 0 #Bi1 C233 10 0 0.00019(5) #Bi1 C333 10 0.00004(3) 0 #Cu1 C111 1 0 0 #Cu1 C112 1 0 0 #Cu1 C113 1 0 0.0019(13) #Cu1 C122 1 0 0 #Cu1 C123 1 0 0 #Cu1 C133 1 0 0 #Cu1 C222 1 0 0 #Cu1 C223 1 0 -0.0019(13) #Cu1 C233 1 0 0 #Cu1 C333 1 0 0 #Cu1 C111 2 0 0 #Cu1 C112 2 0 0 #Cu1 C113 2 0 0.0019(13) #Cu1 C122 2 0 0 #Cu1 C123 2 0 0 #Cu1 C133 2 0 0 #Cu1 C222 2 0 0 #Cu1 C223 2 0 -0.0019(13) #Cu1 C233 2 0 0 #Cu1 C333 2 0 0 #Cu1 C111 3 0 0 #Cu1 C112 3 0 -0.009(10) #Cu1 C113 3 0 0 #Cu1 C122 3 0 0 #Cu1 C123 3 0 0 #Cu1 C133 3 0 0 #Cu1 C222 3 0 0.09(2) #Cu1 C223 3 0 0 #Cu1 C233 3 0 0.0012(5) #Cu1 C333 3 0 0 #Cu1 C111 4 0 -0.09(2) #Cu1 C112 4 0 0 #Cu1 C113 4 0 0 #Cu1 C122 4 0 0.009(10) #Cu1 C123 4 0 0 #Cu1 C133 4 0 -0.0012(5) #Cu1 C222 4 0 0 #Cu1 C223 4 0 0 #Cu1 C233 4 0 0 #Cu1 C333 4 0 0 #Cu1 C111 5 0 0 #Cu1 C112 5 0 0 #Cu1 C113 5 0 0.0009(12) #Cu1 C122 5 0 0 #Cu1 C123 5 0 -0.0003(10) #Cu1 C133 5 0 0 #Cu1 C222 5 0 0 #Cu1 C223 5 0 -0.0007(12) #Cu1 C233 5 0 0 #Cu1 C333 5 0 0.00013(10) #Cu1 C111 6 0 0 #Cu1 C112 6 0 0 #Cu1 C113 6 0 0.0007(12) #Cu1 C122 6 0 0 #Cu1 C123 6 0 -0.0003(10) #Cu1 C133 6 0 0 #Cu1 C222 6 0 0 #Cu1 C223 6 0 -0.0009(12) #Cu1 C233 6 0 0 #Cu1 C333 6 0 -0.00013(10) #Cu1 C111 7 0 0 #Cu1 C112 7 0 0 #Cu1 C113 7 0 0.0009(12) #Cu1 C122 7 0 0 #Cu1 C123 7 0 0.0003(10) #Cu1 C133 7 0 0 #Cu1 C222 7 0 0 #Cu1 C223 7 0 -0.0007(12) #Cu1 C233 7 0 0 #Cu1 C333 7 0 0.00013(10) #Cu1 C111 8 0 0 #Cu1 C112 8 0 0 #Cu1 C113 8 0 0.0007(12) #Cu1 C122 8 0 0 #Cu1 C123 8 0 0.0003(10) #Cu1 C133 8 0 0 #Cu1 C222 8 0 0 #Cu1 C223 8 0 -0.0009(12) #Cu1 C233 8 0 0 #Cu1 C333 8 0 -0.00013(10) #Cu1 C111 9 0 0.011(11) #Cu1 C112 9 0 -0.022(6) #Cu1 C113 9 0 0 #Cu1 C122 9 0 -0.022(6) #Cu1 C123 9 0 0 #Cu1 C133 9 0 0.0002(3) #Cu1 C222 9 0 0.011(11) #Cu1 C223 9 0 0 #Cu1 C233 9 0 0.0002(3) #Cu1 C333 9 0 0 #Cu1 C111 10 0 -0.011(11) #Cu1 C112 10 0 -0.022(6) #Cu1 C113 10 0 0 #Cu1 C122 10 0 0.022(6) #Cu1 C123 10 0 0 #Cu1 C133 10 0 -0.0002(3) #Cu1 C222 10 0 0.011(11) #Cu1 C223 10 0 0 #Cu1 C233 10 0 0.0002(3) #Cu1 C333 10 0 0 #V1 C111 1 0 0 #V1 C112 1 0 0 #V1 C113 1 0 0.0019(13) #V1 C122 1 0 0 #V1 C123 1 0 0 #V1 C133 1 0 0 #V1 C222 1 0 0 #V1 C223 1 0 -0.0019(13) #V1 C233 1 0 0 #V1 C333 1 0 0 #V1 C111 2 0 0 #V1 C112 2 0 0 #V1 C113 2 0 0.0019(13) #V1 C122 2 0 0 #V1 C123 2 0 0 #V1 C133 2 0 0 #V1 C222 2 0 0 #V1 C223 2 0 -0.0019(13) #V1 C233 2 0 0 #V1 C333 2 0 0 #V1 C111 3 0 0 #V1 C112 3 0 -0.009(10) #V1 C113 3 0 0 #V1 C122 3 0 0 #V1 C123 3 0 0 #V1 C133 3 0 0 #V1 C222 3 0 0.09(2) #V1 C223 3 0 0 #V1 C233 3 0 0.0012(5) #V1 C333 3 0 0 #V1 C111 4 0 -0.09(2) #V1 C112 4 0 0 #V1 C113 4 0 0 #V1 C122 4 0 0.009(10) #V1 C123 4 0 0 #V1 C133 4 0 -0.0012(5) #V1 C222 4 0 0 #V1 C223 4 0 0 #V1 C233 4 0 0 #V1 C333 4 0 0 #V1 C111 5 0 0 #V1 C112 5 0 0 #V1 C113 5 0 0.0009(12) #V1 C122 5 0 0 #V1 C123 5 0 -0.0003(10) #V1 C133 5 0 0 #V1 C222 5 0 0 #V1 C223 5 0 -0.0007(12) #V1 C233 5 0 0 #V1 C333 5 0 0.00013(10) #V1 C111 6 0 0 #V1 C112 6 0 0 #V1 C113 6 0 0.0007(12) #V1 C122 6 0 0 #V1 C123 6 0 -0.0003(10) #V1 C133 6 0 0 #V1 C222 6 0 0 #V1 C223 6 0 -0.0009(12) #V1 C233 6 0 0 #V1 C333 6 0 -0.00013(10) #V1 C111 7 0 0 #V1 C112 7 0 0 #V1 C113 7 0 0.0009(12) #V1 C122 7 0 0 #V1 C123 7 0 0.0003(10) #V1 C133 7 0 0 #V1 C222 7 0 0 #V1 C223 7 0 -0.0007(12) #V1 C233 7 0 0 #V1 C333 7 0 0.00013(10) #V1 C111 8 0 0 #V1 C112 8 0 0 #V1 C113 8 0 0.0007(12) #V1 C122 8 0 0 #V1 C123 8 0 0.0003(10) #V1 C133 8 0 0 #V1 C222 8 0 0 #V1 C223 8 0 -0.0009(12) #V1 C233 8 0 0 #V1 C333 8 0 -0.00013(10) #V1 C111 9 0 0.011(11) #V1 C112 9 0 -0.022(6) #V1 C113 9 0 0 #V1 C122 9 0 -0.022(6) #V1 C123 9 0 0 #V1 C133 9 0 0.0002(3) #V1 C222 9 0 0.011(11) #V1 C223 9 0 0 #V1 C233 9 0 0.0002(3) #V1 C333 9 0 0 #V1 C111 10 0 -0.011(11) #V1 C112 10 0 -0.022(6) #V1 C113 10 0 0 #V1 C122 10 0 0.022(6) #V1 C123 10 0 0 #V1 C133 10 0 -0.0002(3) #V1 C222 10 0 0.011(11) #V1 C223 10 0 0 #V1 C233 10 0 0.0002(3) #V1 C333 10 0 0