LMucko/crystallography-open-database huggingface dataset:
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310037
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Cu0.246 Mn6.754 O12'
_chemical_formula_weight         618.8
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.403(2)
_cell_length_b                   10.403(2)
_cell_length_c                   6.3340(14)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     593.6(2)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_density_diffrn    10.3809
_exptl_crystal_F_000             876
_pd_meas_2theta_range_max        154.671
_pd_meas_2theta_range_min        1.155
_pd_meas_number_of_points        1536
_pd_proc_2theta_range_max        139.991
_pd_proc_2theta_range_min        10.05
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0246
_pd_proc_ls_prof_wR_expected     0.0074
_pd_proc_ls_prof_wR_factor       0.0371
_refine_ls_number_constraints    5
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0509
_refine_ls_shift/su_mean         0.0038
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           VI
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_cell_volume        593.7(2)
_cod_original_formula_sum        'Ca1 Cu0.246 Mn5.754 Mn1 O12'
_cod_database_code               2310037
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310039
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.737 Mo0.263 O1.895'
_chemical_formula_sum            'Bi0.737 Mo0.263 O1.895'
_chemical_formula_weight         209.6
_space_group_ssg_name            F2(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.6677(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.66785(3)
_cell_length_b                   5.64098(3)
_cell_length_c                   5.45603(3)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     174.4385(16)
_exptl_crystal_density_diffrn    7.9772
_exptl_crystal_F_000             349
_pd_block_id                     bi14mo5o36_ssp_phase
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi14mo5o36_ssp_phase
_cod_original_cell_volume        174.439(2)
_cod_database_code               2310039
_jana_cell_commen_supercell_matrix_1_1 6
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310040
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.75 Mo0.25 O1.875'
_chemical_formula_sum            'Bi0.75 Mo0.25 O1.875'
_chemical_formula_weight         210.7
_space_group_ssg_name            F2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.5999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70284(2)
_cell_length_b                   5.64841(2)
_cell_length_c                   5.46579(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     176.0596(11)
_exptl_crystal_density_diffrn    7.9471
_exptl_crystal_F_000             351
_pd_block_id                     bi6mo2o15_ssp_phase
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi6mo2o15_ssp_phase
_cod_original_cell_volume        176.059(1)
_cod_database_code               2310040
_jana_cell_commen_supercell_matrix_1_1 5
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0.016
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310041
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.769 Mo0.231 O1.846'
_chemical_formula_sum            'Bi0.769 Mo0.231 O1.846'
_chemical_formula_weight         212.4
_space_group_ssg_name            F2(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.7935(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.76634(1)
_cell_length_b                   5.64745(1)
_cell_length_c                   5.46529(1)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     177.9767(5)
_exptl_crystal_density_diffrn    7.9244
_exptl_crystal_F_000             353
_pd_block_id                     bi10mo3o24_ssp_phase
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi10mo3o24_ssp_phase
_cod_original_cell_volume        177.9764(7)
_cod_database_code               2310041
_jana_cell_commen_supercell_matrix_1_1 4
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310042
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.727 Mo0.273 O1.909'
_chemical_formula_sum            'Bi0.727 Mo0.273 O1.909'
_chemical_formula_weight         208.7
_space_group_ssg_name            F2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.7498(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.64477(7)
_cell_length_b                   5.63038(6)
_cell_length_c                   5.44990(6)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     173.208(3)
_exptl_crystal_density_diffrn    7.9991
_exptl_crystal_F_000             348
_pd_block_id                     bi8mo3o21_ssp_phase
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi8mo3o21_ssp_phase
_cod_database_code               2310042
_jana_cell_commen_supercell_matrix_1_1 7
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0.011
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310045
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Cu0.113 Mn6.887 O12'
_chemical_formula_weight         617.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4312(13)
_cell_length_b                   10.4312(13)
_cell_length_c                   6.3417(9)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     597.59(14)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    10.2936
_exptl_crystal_F_000             874
_pd_meas_2theta_range_max        154.463
_pd_meas_2theta_range_min        1.155
_pd_meas_number_of_points        1534
_pd_proc_2theta_range_max        139.991
_pd_proc_2theta_range_min        10.05
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0279
_pd_proc_ls_prof_wR_expected     0.0069
_pd_proc_ls_prof_wR_factor       0.0391
_refine_ls_number_constraints    5
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0416
_refine_ls_shift/su_mean         0.0123
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2310035
_cod_data_source_file            pz5097.cif
_cod_data_source_block           V
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Cu0.113 Mn5.887 Mn1 O12'
_cod_database_code               2310045
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310047
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.75 Mo0.25 O1.875'
_chemical_formula_sum            'Bi0.75 Mo0.25 O1.875'
_chemical_formula_weight         210.7
_space_group_ssg_name            F2/m(\a0\g)0s
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.5999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70284(2)
_cell_length_b                   5.64841(2)
_cell_length_c                   5.46579(2)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     176.0596(11)
_exptl_crystal_density_diffrn    7.9471
_exptl_crystal_F_000             351
_pd_block_id                     bi6mo2o15_ssp_phase
_cod_duplicate_entry             2310040
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi6mo2o15_ssp_phase
_cod_original_cell_volume        176.059(1)
_cod_database_code               2310047
_jana_cell_commen_supercell_matrix_1_1 5
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0.016
Structure refinement and superspace description of the system Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and 6)
Bereciartua, P. J.; Zuñiga, F. J.; Perez-Mato, J. M.; Petříček, V.; Vila, E.; Castro, A.; Rodríguez-Carvajal, J.; Doyle, S.; Acta Crystallographica Section B 68 (2012) 323–340; doi:10.1107/S0108768112017478

data_2310048
_publ_section_title
;
 Structure refinement and superspace description of the system
 Bi~2(<i>n~+2)</i>Mo~<i>n~</i>O~6(<i>n~+1)</i> (<i>n</i> = 3, 4, 5 and
 6)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               340
_journal_paper_doi               10.1107/S0108768112017478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'Bi0.769 Mo0.231 O1.846'
_chemical_formula_sum            'Bi0.769 Mo0.231 O1.846'
_chemical_formula_weight         212.4
_space_group_ssg_name            F2(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 89.7935(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.76634(1)
_cell_length_b                   5.64745(1)
_cell_length_c                   5.46529(1)
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     177.9767(5)
_exptl_crystal_density_diffrn    7.9244
_exptl_crystal_F_000             353
_pd_block_id                     bi10mo3o24_ssp_phase
_cod_duplicate_entry             2310041
_cod_data_source_file            sn5110.cif
_cod_data_source_block           bi10mo3o24_ssp_phase
_cod_original_cell_volume        177.9764(7)
_cod_database_code               2310048
_jana_cell_commen_supercell_matrix_1_1 4
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 -0.5
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 1
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1.5
_jana_cell_commen_t_section_1    0
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310049
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         576.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4372(11)
_cell_length_b                   10.4372(11)
_cell_length_c                   6.3414(9)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     598.25(12)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_density_diffrn    9.5988
_exptl_crystal_F_000             873
_pd_meas_2theta_range_max        154.462
_pd_meas_2theta_range_min        1.154
_pd_meas_number_of_points        1534
_pd_proc_2theta_range_max        139.99
_pd_proc_2theta_range_min        10.049
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0073
_pd_proc_ls_prof_wR_expected     0.0065
_pd_proc_ls_prof_wR_factor       0.0104
_refine_ls_number_constraints    5
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0442
_refine_ls_shift/su_mean         0.0034
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2310034
_cod_data_source_file            pz5097.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Mn6 Mn1 O12'
_cod_database_code               2310049
Structural transformation of Sb-based high-speed phase-change material
Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru; Kubota, Yoshiki; Kifune, Kouichi; Acta Crystallographica Section B 68 (2012) 559–570; doi:10.1107/S0108768112039961

data_2310050
_publ_section_title
;
 Structural transformation of Sb-based high-speed phase-change material
;
_journal_coeditor_code           DK5006
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_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              559
_journal_page_last               570
_journal_paper_doi               10.1107/S0108768112039961
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ag0.034 In0.037 Sb0.764 Te0.165'
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_diffrn_ambient_temperature      545
_diffrn_radiation_wavelength     0.41873
_exptl_absorpt_coefficient_mu    6.297
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_pd_instr_location               ' ?'
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_refine_ls_weighting_scheme      sigma
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