LMucko/crystallography-open-database huggingface dataset:
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512518
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Lu
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.51795
_cell_length_b                   3.51795
_cell_length_c                   5.47102
_cell_volume                     58.638
_cod_data_source_file            Lu.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512518
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512519
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Mg
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.19405
_cell_length_b                   3.19405
_cell_length_c                   5.17198
_cell_volume                     45.695
_cod_data_source_file            Mg.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512519
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512520
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Mn
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            58
_cell_length_a                   8.63584
_cell_length_b                   8.63584
_cell_length_c                   8.63584
_cell_volume                     644.041
_cod_data_source_file            Mn.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512520
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512521
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Mo
_space_group_IT_number           229
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.16930
_cell_length_b                   3.16930
_cell_length_c                   3.16930
_cell_volume                     31.834
_cod_data_source_file            Mo.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512521
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512522
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            N
_space_group_IT_number           205
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.19019
_cell_length_b                   6.19019
_cell_length_c                   6.19019
_cell_volume                     237.198
_cod_data_source_file            N.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512522
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512523
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Na
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                22.92203
_cell_angle_beta                 22.92203
_cell_angle_gamma                22.92203
_cell_formula_units_Z            3
_cell_length_a                   9.41813
_cell_length_b                   9.41813
_cell_length_c                   9.41813
_cell_volume                     111.210
_cod_data_source_file            Na.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_struct_determination_method theoretical
_cod_database_code               1512523
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512524
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Nb
_space_group_IT_number           229
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.32239
_cell_length_b                   3.32239
_cell_length_c                   3.32239
_cell_volume                     36.673
_cod_data_source_file            Nb.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512524
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512525
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Ne
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.62262
_cell_length_b                   4.62262
_cell_length_c                   4.62262
_cell_volume                     98.779
_cod_data_source_file            Ne.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512525
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512526
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Ni
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.52414
_cell_length_b                   3.52414
_cell_length_c                   3.52414
_cell_volume                     43.768
_cod_data_source_file            Ni.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512526
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512527
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            O
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-B 2'
_symmetry_space_group_name_H-M   'B 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.41247
_cell_formula_units_Z            4
_cell_length_a                   4.27163
_cell_length_b                   4.86933
_cell_length_c                   4.27682
_cell_volume                     76.717
_cod_data_source_file            O.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'B 2/m'
_cod_struct_determination_method theoretical
_cod_database_code               1512527
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512528
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Os
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.76533
_cell_length_b                   2.76533
_cell_length_c                   4.36196
_cell_volume                     28.887
_cod_data_source_file            Os.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512528
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512529
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            P
_space_group_IT_number           64
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   3.30466
_cell_length_b                   11.31693
_cell_length_c                   4.57327
_cell_volume                     171.034
_cod_data_source_file            P.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512529
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512530
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Pb
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.05357
_cell_length_b                   5.05357
_cell_length_c                   5.05357
_cell_volume                     129.061
_cod_data_source_file            Pb.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512530
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512531
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Pd
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.95315
_cell_length_b                   3.95315
_cell_length_c                   3.95315
_cell_volume                     61.777
_cod_data_source_file            Pd.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512531
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512532
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Po
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.40895
_cell_length_b                   3.40895
_cell_length_c                   3.40895
_cell_volume                     39.615
_cod_data_source_file            Po.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512532
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512533
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Rb
_space_group_IT_number           229
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.67197
_cell_length_b                   5.67197
_cell_length_c                   5.67197
_cell_volume                     182.474
_cod_data_source_file            Rb.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512533
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512534
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Re
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.99212
_cell_angle_beta                 89.99287
_cell_angle_gamma                60.00132
_cell_formula_units_Z            2
_cell_length_a                   2.77709
_cell_length_b                   2.77716
_cell_length_c                   4.47963
_cell_volume                     29.921
_cod_data_source_file            Re.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512534