LMucko/crystallography-open-database huggingface dataset:
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000454
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C2 H2 Mg O2'
_chemical_formula_weight         82.343
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           156
_space_group_name_Hall           'P 3 -2"'
_space_group_name_H-M_alt        'P 3 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   2.711740
_cell_length_b                   2.711740
_cell_length_c                   28.824400
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     183.564
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_bc
_cod_depositor_comments
'Releasing structure 3000454 into public domain as published material.'
_cod_original_cell_volume        183.563786
_cod_original_formula_sum        'Mg O2 H2 C2'
_cod_database_code               3000454
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000455
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H6 Mg3 O6'
_chemical_formula_weight         270.241
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.054750
_cell_length_b                   5.054750
_cell_length_c                   38.824200
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.078
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_L_c01
_cod_depositor_comments
'Releasing structure 3000455 into public domain as published material.'
_cod_original_cell_volume        859.077807
_cod_original_formula_sum        'Mg3 O6 H6 C8'
_cod_database_code               3000455
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000456
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H6 Mg3 O6'
_chemical_formula_weight         270.241
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.054920
_cell_length_b                   5.054920
_cell_length_c                   38.818501
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.009
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_L_c02
_cod_depositor_comments
'Releasing structure 3000456 into public domain as published material.'
_cod_original_cell_volume        859.009555
_cod_original_formula_sum        'Mg3 O6 H6 C8'
_cod_database_code               3000456
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000457
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H6 Mg3 O6'
_chemical_formula_weight         270.241
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.054890
_cell_length_b                   5.054890
_cell_length_c                   38.844898
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.583
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_L_c03
_cod_depositor_comments
'Releasing structure 3000457 into public domain as published material.'
_cod_original_cell_volume        859.583489
_cod_original_formula_sum        'Mg3 O6 H6 C8'
_cod_database_code               3000457
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders
Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor; Journal of Applied Crystallography 55 (2022) 484–502; doi:10.1107/S1600576722003594

data_2300705
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Mg6 Si4 O18 H8'
_chemical_formula_sum            'H8 Mg6 O18 Si4'
_chemical_formula_weight         554.22
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3418(6)
_cell_length_b                   9.1166(15)
_cell_length_c                   14.697(2)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_volume                     714.06(17)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0759
_pd_proc_ls_prof_wR_factor       0.1032
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, white'
_cod_data_source_file            00NMScopy.cif
_cod_data_source_block           Mg3Si2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Mg6 Si4 O18 H8'
_cod_database_code               2300705
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders
Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor; Journal of Applied Crystallography 55 (2022) 484–502; doi:10.1107/S1600576722003594

data_2300706
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Ni2 Mg4 Si4 O18 H8'
_chemical_formula_sum            'H8 Mg4 Ni2 O18 Si4'
_chemical_formula_weight         616.99
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3444(6)
_cell_length_b                   9.1074(14)
_cell_length_c                   14.7086(11)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_volume                     714.02(15)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0299
_pd_proc_ls_prof_wR_factor       0.0206
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, light green'
_cod_data_source_file            33NMScopy.cif
_cod_data_source_block           NiMg2Si2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ni2 Mg4 Si4 O18 H8'
_cod_database_code               2300706
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders
Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor; Journal of Applied Crystallography 55 (2022) 484–502; doi:10.1107/S1600576722003594

data_2300707
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Ni3 Mg3 Si4 O18 H8'
_chemical_formula_sum            'H8 Mg3 Ni3 O18 Si4'
_chemical_formula_weight         648.38
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3406(6)
_cell_length_b                   9.0991(15)
_cell_length_c                   14.7019(13)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_volume                     712.29(16)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0238
_pd_proc_ls_prof_wR_factor       0.0163
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, light green'
_cod_data_source_file            50NMScopy.cif
_cod_data_source_block           Ni1.5Mg1.5Si2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ni3 Mg3 Si4 O18 H8'
_cod_database_code               2300707
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders
Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor; Journal of Applied Crystallography 55 (2022) 484–502; doi:10.1107/S1600576722003594

data_2300708
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Ni4 Mg2 Si4 O18 H8'
_chemical_formula_sum            'H8 Mg2 Ni4 O18 Si4'
_chemical_formula_weight         679.77
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3415(6)
_cell_length_b                   9.1095(16)
_cell_length_c                   14.6976(11)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_volume                     713.14(16)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0267
_pd_proc_ls_prof_wR_factor       0.0184
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, light green'
_cod_data_source_file            67NMScopy.cif
_cod_data_source_block           Ni2MgSi2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ni4 Mg2 Si4 O18 H8'
_cod_database_code               2300708
Structure refinement, microstrains and crystallite sizes of Mg-Ni-phyllosilicate nanoscroll powders
Levin, Aleksandr; Khrapova, Ekaterina; Kozlov, Daniil; Krasilin, Andrei; Gusarov, Victor; Journal of Applied Crystallography 55 (2022) 484–502; doi:10.1107/S1600576722003594

data_2300709
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Ni6 Si4 O18 H8'
_chemical_formula_sum            'H8 Ni6 O18 Si4'
_chemical_formula_weight         742.55
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3411(8)
_cell_length_b                   9.0924(17)
_cell_length_c                   14.6494(19)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_measurement_theta_max      55
_cell_volume                     708.87(19)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0225
_pd_proc_ls_prof_wR_factor       0.0156
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, green'
_cod_data_source_file            100NMScopy.cif
_cod_data_source_block           Ni3Si2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ni6 Si4 O18 H8'
_cod_database_code               2300709
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000458
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H5 Al Mg2 O6'
_chemical_formula_weight         272.720
_chemical_name_common            'Al-bearing Brucite Graphene heterojunction'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.034800
_cell_length_b                   5.034800
_cell_length_c                   39.130699
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.039
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data_2.cif
_cod_data_source_block           BAlG-L_b01
_cod_depositor_comments
'Releasing structure 3000458 into public domain as published material.'
_cod_original_cell_volume        859.038633
_cod_original_formula_sum        'Mg2 Al O6 H5 C8'
_cod_database_code               3000458
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000459
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H5 Al Mg2 O6'
_chemical_formula_weight         272.720
_chemical_name_common            'Al-bearing Brucite Graphene heterojunction'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.034600
_cell_length_b                   5.034600
_cell_length_c                   39.133801
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.038
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data_2.cif
_cod_data_source_block           BAlG-L_b02
_cod_depositor_comments
'Releasing structure 3000459 into public domain as published material.'
_cod_original_cell_volume        859.038372
_cod_original_formula_sum        'Mg2 Al O6 H5 C8'
_cod_database_code               3000459
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000460
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C8 H5 Al Mg2 O6'
_chemical_formula_weight         272.720
_chemical_name_common            'Al-bearing Brucite Graphene heterojunction'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   5.034920
_cell_length_b                   5.034920
_cell_length_c                   39.128799
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     859.038
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data_2.cif
_cod_data_source_block           BAlG-L_b03
_cod_depositor_comments
'Releasing structure 3000460 into public domain as published material.'
_cod_original_cell_volume        859.037931
_cod_original_formula_sum        'Mg2 Al O6 H5 C8'
_cod_database_code               3000460