LMucko/crystallography-open-database huggingface dataset:
Synthesis of β-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide
Strobel, Timothy A.; Kurakevych, Oleksandr O.; Kim, Duck Young; Le Godec, Yann; Crichton, Wilson; Guignard, Jérémy; Guignot, Nicolas; Cody, George D.; Oganov, Artem R.; Inorganic Chemistry 53 (2014) 7020–7027; doi:10.1021/ic500960d

data_4350825
_publ_section_title
;
 Synthesis of \b-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium
 Sesquicarbide
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7020
_journal_page_last               7027
_journal_paper_doi               10.1021/ic500960d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C3 Mg2'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.7100
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.831
_cell_length_b                   4.7000
_cell_length_c                   6.029
_cell_volume                     109.743
_cod_data_source_file            Mg2C3_beta_AC_InChem_c2m.cif
_cod_data_source_block           Mg2C3-BETA
_cod_original_sg_symbol_H-M      C2/M
_cod_original_formula_sum        Mg2C3
_cod_database_code               4350825
Development of diselenide-based fluorogenic system for the selective and sensitive detection of the Hg(II) in aqueous media.
Malankar, Gauri S.; Shelar, Divyesh S.; Butcher, Ray J.; Manjare, Sudesh T.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3911–3920; doi:10.1039/d4dt02967d

data_7717950
_publ_section_title
;
 Development of diselenide-based fluorogenic system for the selective and
 sensitive detection of the Hg(II) in aqueous media.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3911
_journal_page_last               3920
_journal_paper_doi               10.1039/d4dt02967d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C70 H70 N8 O4 Se2'
_chemical_formula_weight         1245.260
_space_group_IT_number           117
_space_group_name_Hall           'P -4 -2ab'
_space_group_name_H-M_alt        'P -4 b 2'
_symmetry_Int_Tables_number      117
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_audit_creation_date             2021-12-09
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   21.474(4)
_cell_length_b                   21.474(4)
_cell_length_c                   13.425(3)
_cell_volume                     6191(2)
_refine_ls_R_factor_all          0.048
_cod_data_source_file            d4dt02967d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7717950.cif.'
_cod_original_cell_volume        6190.7(30)
_cod_original_sg_symbol_Hall     P_-4_-2ab
_cod_database_code               7717950
Nature of Hexagonal Silicon Forming via High-Pressure Synthesis: Nanostructured Hexagonal 4H Polytype
Pandolfi, Silvia; Renero-Lecuna, Carlos; Le Godec, Yann; Baptiste, Benoit; Menguy, Nicolas; Lazzeri, Michele; Gervais, Christel; Spektor, Kristina; Crichton, Wilson A.; Kurakevych, Oleksandr O.; Nano Letters 18 (2018) 5989–5995; doi:10.1021/acs.nanolett.8b02816

data_1573832
_publ_section_title
;
 Nature of Hexagonal Silicon Forming via High-Pressure Synthesis:
 Nanostructured Hexagonal 4H Polytype
;
_journal_coden_ASTM              NALEFD
_journal_issue                   9
_journal_name_full               'Nano Letters'
_journal_page_first              5989
_journal_page_last               5995
_journal_paper_doi               10.1021/acs.nanolett.8b02816
_journal_volume                  18
_journal_year                    2018
_chemical_formula_sum            Si
_chemical_name_common            'hexagonal 4H Si-IV'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   3.79480
_cell_length_b                   3.79480
_cell_length_c                   12.70990
_cell_volume                     158.508
_cod_data_source_file            Si4HOK.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        109.743
_cod_database_code               1573832
Synthesis of Bulk BC8 Silicon Allotrope by Direct Transformation and Reduced-Pressure Chemical Pathways
Kurakevych, Oleksandr O.; Le Godec, Yann; Crichton, Wilson A.; Guignard, Jérémy; Strobel, Timothy A.; Zhang, Haidong; Liu, Hanyu; Coelho Diogo, Cristina; Polian, Alain; Menguy, Nicolas; Juhl, Stephen J.; Gervais, Christel; Inorganic Chemistry 55 (2016) 8943–8950; doi:10.1021/acs.inorgchem.6b01443

data_4350826
_publ_section_title
;
 Synthesis of Bulk BC8 Silicon Allotrope by Direct Transformation and
 Reduced-Pressure Chemical Pathways
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8943
_journal_page_last               8950
_journal_paper_doi               10.1021/acs.inorgchem.6b01443
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            Si
_chemical_name_common            'Si III_Ia-3 BC8'
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   6.621800
_cell_length_b                   6.621800
_cell_length_c                   6.621800
_cell_volume                     290.354
_cod_data_source_file            submission_COD_SiIIIBC8_Ia-3_InChem.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        290.977000
_cod_database_code               4350826
Capacitance-induced non-zero crossing hysteresis in CoWO4 thin-film resistive memory
Siddhi V Patil, Amitkumar R Patil, Tukaram D Dongale, Santosh S Sutar, Keshav Y Rajpure,; Colloids and Surfaces A: Physicochemical and Engineering Aspects' 711 (2025) 136348–; doi:10.1016/j.colsurfa.2025.136348

data_1573867
_publ_author_name
'Siddhi V Patil, Amitkumar R Patil, Tukaram D Dongale, Santosh S Sutar, Keshav Y Rajpure,'
_publ_section_title
;
 Capacitance-induced non-zero crossing hysteresis in CoWO4 thin-film
 resistive memory
;
_journal_name_full
'Colloids and Surfaces A: Physicochemical and Engineering Aspects''
_journal_page_first              136348
_journal_paper_doi               10.1016/j.colsurfa.2025.136348
_journal_volume                  711
_journal_year                    2025
_chemical_formula_structural     CoWO4
_chemical_formula_sum            'Co O4 W'
_chemical_name_common            'light wolframite'
_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                90.000000
_cell_formula_units_Z            2
_cell_length_a                   4.6860(16)
_cell_length_b                   5.703(2)
_cell_length_c                   4.969(3)
_cell_volume                     132.79(10)
_cod_data_source_file            CWO.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        132.804468
_cod_original_sg_number          1
_cod_database_code               1573867
Chunliu XU; To be published  () –; doi:

data_3000586
_journal_name_full               'To be published'
_chemical_formula_sum            'F2 Na2 O8 P2 Ti2'
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   12.765790
_cell_length_b                   6.358902
_cell_length_c                   10.670247
_cell_volume                     866.172
_cod_database_code               3000586
_cod_hold_until_date             2025-08-13
_cod_depositor_requested_release_date 2025-08-13
Chunliu XU; To be published  () –; doi:

data_3000587
_journal_name_full               'To be published'
_chemical_formula_sum            'F2 O8 P2 Ti2'
_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                90.000000
_cell_length_a                   12.798200
_cell_length_b                   6.393700
_cell_length_c                   10.585300
_cell_volume                     866.172
_cod_database_code               3000587
_cod_hold_until_date             2025-08-13
_cod_depositor_requested_release_date 2025-08-13
Ligand-directed top-down synthesis of trivacant lacunary polyoxomolybdates from plenary Keggin-type [α-XMo<sub>12</sub>O<sub>40</sub>]<sup>3-</sup> (X = P, As, V) in organic media.
Jimbo, Atsuhiro; Li, Chifeng; Yonesato, Kentaro; Yamaguchi, Kazuya; Suzuki, Kosuke; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8234–8240; doi:10.1039/d5dt00252d

data_7718136
_publ_section_title
;
 Ligand-directed top-down synthesis of trivacant lacunary
 polyoxomolybdates from plenary Keggin-type
 [&#x3b1;-XMo<sub>12</sub>O<sub>40</sub>]<sup>3-</sup> (X = P, As, V) in
 organic media.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8234
_journal_page_last               8240
_journal_paper_doi               10.1039/d5dt00252d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ag2 B15 Cs O24'
_chemical_name_systematic        'Disilver Cesium Catena-15-borate'
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8109
_cell_length_b                   22.2177
_cell_length_c                   5.1321
_cell_volume                     2030.860
_refine_ls_R_factor_all          0.0712
_cod_data_source_file            d5dt00252d2.cif
_cod_data_source_block           408026-ICSD
_cod_depositor_comments
'Adding full bibliography for 7718136--7718141.cif.'
_cod_original_cell_volume        2030.86
_cod_original_formula_sum        'Ag2 B15 Cs1 O24'
_cod_database_code               7718136
Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr; Computational Condensed Matter 43 (2025) e01030–; doi:10.1016/j.cocom.2025.e01030

data_1574067
_publ_section_title
;
 Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A
 comparison of exchange-correlation functionals with experimental
 validation
;
_journal_name_full               'Computational Condensed Matter'
_journal_page_first              e01030
_journal_paper_doi               10.1016/j.cocom.2025.e01030
_journal_volume                  43
_journal_year                    2025
_chemical_formula_sum            'O3 Sr Ti'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            3
_cell_length_a                   3.905900
_cell_length_b                   3.905900
_cell_length_c                   3.905900
_cell_volume                     59.589
_cod_data_source_file            SrTiO3_v.cif
_cod_depositor_comments          'Correcting publication title'
_cod_original_cell_volume        59.58862448
_cod_database_code               1574067
Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr; Computational Condensed Matter 43 (2025) e01030–; doi:10.1016/j.cocom.2025.e01030

data_1574068
_publ_section_title
;
 Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A
 comparison of exchange-correlation functionals with experimental
 validation
;
_journal_name_full               'Computational Condensed Matter'
_journal_page_first              e01030
_journal_paper_doi               10.1016/j.cocom.2025.e01030
_journal_volume                  43
_journal_year                    2025
_chemical_formula_sum            'Mn0.1 O3 Sr Ti0.9'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   3.895900
_cell_length_b                   3.895900
_cell_length_c                   3.895900
_cell_volume                     59.132
_cod_data_source_file            SrTi0_9Mn0_1O3.cif
_cod_depositor_comments          'Correcting the publication title'
_cod_original_cell_volume        59.13211361
_cod_database_code               1574068
Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr; Computational Condensed Matter 43 (2025) e01030–; doi:10.1016/j.cocom.2025.e01030

data_1574069
_publ_section_title
;
 Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A
 comparison of exchange-correlation functionals with experimental
 validation
;
_journal_name_full               'Computational Condensed Matter'
_journal_page_first              e01030
_journal_paper_doi               10.1016/j.cocom.2025.e01030
_journal_volume                  43
_journal_year                    2025
_chemical_formula_sum            'Mn0.2 O3 Sr Ti0.8'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   3.887400
_cell_length_b                   3.887400
_cell_length_c                   3.887400
_cell_volume                     58.746
_cod_data_source_file            SrTi0_8Mn0_2O3.cif
_cod_data_source_block           global
_cod_original_cell_volume        58.74591749
_cod_database_code               1574069
Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr; Computational Condensed Matter 43 (2025) e01030–; doi:10.1016/j.cocom.2025.e01030

data_1574070
_publ_section_title
;
 Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A
 comparison of exchange-correlation functionals with experimental
 validation
;
_journal_name_full               'Computational Condensed Matter'
_journal_page_first              e01030
_journal_paper_doi               10.1016/j.cocom.2025.e01030
_journal_volume                  43
_journal_year                    2025
_chemical_formula_sum            'Mn0.3 O3 Sr Ti0.7'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   3.876000
_cell_length_b                   3.876000
_cell_length_c                   3.876000
_cell_volume                     58.231
_cod_data_source_file            SrTi0_7Mn0_3O3.cif
_cod_data_source_block           global
_cod_original_cell_volume        58.23060538
_cod_database_code               1574070
Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A comparison of exchange-correlation functionals with experimental validation
Lebeda, Miroslav; Drahokoupil, Jan; Kamba, Stanislav; Svoboda, Šimon; Smola, Vojtěch; Dabrowski, Bogdan; Vlčák, Petr; Computational Condensed Matter 43 (2025) e01030–; doi:10.1016/j.cocom.2025.e01030

data_1574071
_publ_section_title
;
 Lattice parameters and bulk modulus of SrTi1-xMnxO3 perovskites: A
 comparison of exchange-correlation functionals with experimental
 validation
;
_journal_name_full               'Computational Condensed Matter'
_journal_page_first              e01030
_journal_paper_doi               10.1016/j.cocom.2025.e01030
_journal_volume                  43
_journal_year                    2025
_chemical_formula_sum            'Mn0.5 O3 Sr Ti0.5'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   3.860200
_cell_length_b                   3.860200
_cell_length_c                   3.860200
_cell_volume                     57.521
_cod_data_source_file            SrTi0_5Mn0_5O3.cif
_cod_data_source_block           global
_cod_original_cell_volume        57.52139622
_cod_database_code               1574071
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004099
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br3 Li6 N'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.9254(5)
_cell_length_b                   8.9254(5)
_cell_length_c                   8.9254(5)
_cell_volume                     711.02(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        7495
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        80.0185
_pd_proc_2theta_range_min        5.0785
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6938
_pd_proc_ls_prof_wR_expected     1.4610
_pd_proc_ls_prof_wR_factor       4.8137
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     111
_refine_ls_number_reflns         50
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.8827
_cod_data_source_file            cm2c01925_si_002.cif
_cod_data_source_block           '#'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        711.02(6)
_cod_database_code               4004099
_pd_proc_ls_prof_cr_factor       8.8546
_pd_proc_ls_prof_cwr_factor      8.8246
_pd_proc_ls_prof_cwr_expected    2.6783
_pd_proc_ls_prof_chi2            10.8555
_pd_proc_ls_prof_echi2           11.4695