LMucko/crystallography-open-database huggingface dataset:
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548812
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'K3 (Mn (C N)6)'
_chemical_formula_sum            'C6 K3 Mn N6'
_chemical_name_structure_type    K3Mn(CN)6
_chemical_name_systematic        'Tripotassium hexacyanomanganate(III)'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1980-01-01
_audit_update_record             2011-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 107.6(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.09(9)
_cell_length_b                   10.49(7)
_cell_length_c                   8.46(6)
_cell_volume                     600(10)
_exptl_crystal_density_diffrn    1.82
_refine_ls_R_factor_all          0.1193
_cod_data_source_file            K3Mn(CN)6.cif
_cod_data_source_block           2042-ICSD
_cod_original_cell_volume        599.75
_cod_original_formula_sum        'C6 K3 Mn1 N6'
_cod_database_code               1548812
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548813
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Co (N C N H)2'
_chemical_formula_sum            'C2 H2 Co N4'
_chemical_name_structure_type    Ni(HNCN)2
_chemical_name_systematic        'Cobalt bis(cyanamide)'
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2014-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.5694(2)
_cell_length_b                   8.8057(2)
_cell_length_c                   3.2621(1)
_cell_measurement_temperature    293.
_cell_volume                     188.707(9)
_exptl_crystal_density_diffrn    2.48
_refine_ls_R_factor_all          0.008
_cod_data_source_file            Co(NCNH)2.cif
_cod_data_source_block           236413-ICSD
_cod_original_cell_volume        188.71
_cod_original_formula_sum        'C2 H2 Co1 N4'
_cod_database_code               1548813
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548814
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Ni (H N C N)2'
_chemical_formula_sum            'C2 H2 N4 Ni'
_chemical_name_structure_type    Ni(HNCN)2
_chemical_name_systematic        'Nickel bis(hydrogencyanamide)'
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2008-02-01
_audit_update_record             2012-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.457(2)
_cell_length_b                   8.768(3)
_cell_length_c                   3.230(1)
_cell_measurement_temperature    293.
_cell_volume                     182.87(10)
_exptl_crystal_density_diffrn    2.56
_refine_ls_R_factor_all          0.042
_cod_data_source_file            Ni(NCNH)2.cif
_cod_data_source_block           172908-ICSD
_cod_original_cell_volume        182.87
_cod_original_formula_sum        'C2 H2 N4 Ni1'
_cod_related_same_structure_entry_code 1528653
_cod_database_code               1548814
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548815
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Fe (N C N H)2'
_chemical_formula_sum            'C2 H2 Fe N4'
_chemical_name_structure_type    Ni(HNCN)2
_chemical_name_systematic        'Iron(II) bis(carbodiimide)'
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2012-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.6655(7)
_cell_length_b                   8.7923(8)
_cell_length_c                   3.3304(3)
_cell_measurement_temperature    293.
_cell_volume                     195.18(3)
_exptl_crystal_density_diffrn    2.35
_refine_ls_R_factor_all          0.009
_cod_data_source_file            Fe(NCNH)2.cif
_cod_data_source_block           422725-ICSD
_cod_original_cell_volume        195.18
_cod_original_formula_sum        'C2 H2 Fe1 N4'
_cod_database_code               1548815
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548816
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Ti Se2'
_chemical_formula_sum            'Se2 Ti'
_chemical_name_structure_type    CdI2
_chemical_name_systematic        'Titanium selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             1996-10-14
_audit_update_record             2011-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.536(1)
_cell_length_b                   3.536(1)
_cell_length_c                   6.004(1)
_cell_volume                     65.01(3)
_exptl_crystal_density_diffrn    5.26
_refine_ls_R_factor_all          0.039
_cod_data_source_file            TiSe2.cif
_cod_data_source_block           80091-ICSD
_cod_original_cell_volume        65.01
_cod_original_formula_sum        'Se2 Ti1'
_cod_database_code               1548816
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548817
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Ir O2'
_chemical_formula_sum            'Ir O2'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Iridium(IV) oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1999-01-19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.5051(3)
_cell_length_b                   4.5051(3)
_cell_length_c                   3.1586(2)
_cell_volume                     64.107(7)
_exptl_crystal_density_diffrn    11.67
_refine_ls_R_factor_all          0.023
_cod_data_source_file            IrO2.cif
_cod_data_source_block           84577-ICSD
_cod_original_cell_volume        64.11
_cod_original_formula_sum        'Ir1 O2'
_cod_related_same_structure_entry_code 2101854
_cod_database_code               1548817
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548818
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Ru O2'
_chemical_formula_sum            'O2 Ru'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Ruthenium(IV) oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1986-09-26
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.4919(8)
_cell_length_b                   4.4919(8)
_cell_length_c                   3.1066(7)
_cell_volume                     62.68(2)
_exptl_crystal_density_diffrn    7.05
_refine_ls_R_factor_all          0.071
_cod_data_source_file            RuO2.cif
_cod_data_source_block           15071-ICSD
_cod_original_cell_volume        62.68
_cod_original_formula_sum        'O2 Ru1'
_cod_database_code               1548818
_amcsd_formula_title             RuO2
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548819
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'V O2'
_chemical_formula_sum            'O2 V'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Vanadium(IV) oxide - Al-doped'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1980-01-01
_audit_update_record             2006-04-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.5546(1)
_cell_length_b                   4.5546(1)
_cell_length_c                   2.8528(1)
_cell_measurement_temperature    373.
_cell_volume                     59.180(3)
_exptl_crystal_density_diffrn    4.65
_refine_ls_R_factor_all          0.029
_cod_data_source_file            VO2.cif
_cod_data_source_block           1504-ICSD
_cod_original_cell_volume        59.18
_cod_original_formula_sum        'O2 V1'
_cod_database_code               1548819
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548820
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Mo O2'
_chemical_formula_sum            'Mo O2'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Molybdenum(V) oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             2005-04-01
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8473(3)
_cell_length_b                   4.8473(3)
_cell_length_c                   2.8136(3)
_cell_volume                     66.109(9)
_exptl_crystal_density_diffrn    6.43
_refine_ls_R_factor_all          0.0446
_cod_data_source_file            MoO2.cif
_cod_data_source_block           99714-ICSD
_cod_original_cell_volume        66.11
_cod_original_formula_sum        'Mo1 O2'
_cod_related_same_structure_entry_code 1533435
_cod_database_code               1548820
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548821
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Nb O2'
_chemical_formula_sum            'Nb O2'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Niobium(IV) oxide - HT'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1995-10-17
_audit_update_record             2006-04-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.8463(1)
_cell_length_b                   4.8463(1)
_cell_length_c                   3.0315(1)
_cell_measurement_temperature    1273.
_cell_volume                     71.200(3)
_exptl_crystal_density_diffrn    5.83
_refine_ls_R_factor_all          0.043
_cod_data_source_file            NbO2.cif
_cod_data_source_block           75198-ICSD
_cod_original_cell_volume        71.2
_cod_original_formula_sum        'Nb1 O2'
_cod_database_code               1548821
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548822
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Mn (C O3)'
_chemical_formula_sum            'C Mn O3'
_chemical_name_mineral           Rhodochrosite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Manganese carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             1997-05-13
_audit_update_record             1999-01-19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.773(1)
_cell_length_b                   4.773(1)
_cell_length_c                   15.642(1)
_cell_measurement_temperature    295.
_cell_volume                     308.61(9)
_database_code_amcsd             0009892
_exptl_crystal_density_diffrn    3.71
_refine_ls_R_factor_all          0.017
_cod_data_source_file            MnCO3.cif
_cod_data_source_block           80867-ICSD
_cod_original_cell_volume        308.61
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Mn1 O3'
_cod_related_same_structure_entry_code 2101387
_cod_database_code               1548822
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548823
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_compound_source        Synthetic
_chemical_formula_structural     'Ni (C O3)'
_chemical_formula_sum            'C Ni O3'
_chemical_name_mineral           Gaspeite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Nickel carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             1986-12-03
_audit_update_record             1998-06-26
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6117(5)
_cell_length_b                   4.6117(5)
_cell_length_c                   14.735(2)
_cell_volume                     271.40(6)
_database_code_amcsd             0010020
_exptl_crystal_density_diffrn    4.36
_refine_ls_R_factor_all          0.057
_cod_data_source_file            NiCO3.cif
_cod_data_source_block           61067-ICSD
_cod_original_cell_volume        271.4
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Ni1 O3'
_cod_related_same_structure_entry_code 9007712
_cod_database_code               1548823
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548824
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Fe (C O3)'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Iron carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             2011-08-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.694(1)
_cell_length_b                   4.694(1)
_cell_length_c                   15.43(1)
_cell_volume                     294.4(2)
_exptl_crystal_density_diffrn    3.92
_cod_data_source_file            FeCO3.cif
_cod_data_source_block           169789-ICSD
_cod_original_cell_volume        294.43
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Fe1 O3'
_cod_related_same_structure_entry_code 9015534
_cod_database_code               1548824