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_1512502
_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            Cr
_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                   2.87100
_cell_length_b                   2.87100
_cell_length_c                   2.87100
_cell_volume                     23.665
_cod_data_source_file            Cr.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512502
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_1512503
_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            Cs
_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                   6.16153
_cell_length_b                   6.16153
_cell_length_c                   6.16153
_cell_volume                     233.919
_cod_data_source_file            Cs.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512503
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_1512504
_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            Cu
_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                   3.63689
_cell_length_b                   3.63689
_cell_length_c                   3.63689
_cell_volume                     48.105
_cod_data_source_file            Cu.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512504
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_1512505
_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            F
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                83.22462
_cell_formula_units_Z            8
_cell_length_a                   6.16310
_cell_length_b                   6.92543
_cell_length_c                   3.68505
_cell_volume                     156.187
_cod_data_source_file            F.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'B 2/b'
_cod_struct_determination_method theoretical
_cod_database_code               1512505
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_1512506
_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            Ga
_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                   4.56689
_cell_length_b                   7.75330
_cell_length_c                   4.59978
_cell_volume                     162.871
_cod_data_source_file            Ga.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512506
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_1512507
_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            Ge
_space_group_IT_number           227
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.76177
_cell_length_b                   5.76177
_cell_length_c                   5.76177
_cell_volume                     191.279
_cod_data_source_file            Ge.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_struct_determination_method theoretical
_cod_database_code               1512507
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_1512508
_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            'H2'
_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                   4.00759
_cell_length_b                   4.00759
_cell_length_c                   5.00307
_cell_volume                     69.588
_cod_data_source_file            H.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_depositor_comments
;

2024-06-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            H
_cod_original_formula_units_Z            4
_cod_database_code               1512508
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_1512509
_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            He
_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                   2.92661
_cell_length_b                   2.92661
_cell_length_c                   4.77913
_cell_volume                     35.449
_cod_data_source_file            He.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512509
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_1512510
_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            Hf
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.19845
_cell_length_b                   3.19845
_cell_length_c                   5.06198
_cell_volume                     44.847
_cod_data_source_file            Hf.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512510
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_1512511
_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            Hg
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.86213
_cell_length_b                   3.86213
_cell_length_c                   3.79058
_cell_volume                     56.540
_cod_data_source_file            Hg.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512511
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_1512512
_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            I
_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                   8.57701
_cell_length_b                   4.55422
_cell_length_c                   10.18381
_cell_volume                     397.796
_cod_data_source_file            I.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512512
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_1512513
_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            In
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.29841
_cell_length_b                   3.29841
_cell_length_c                   5.06256
_cell_volume                     55.078
_cod_data_source_file            In.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512513
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_1512514
_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            Ir
_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                   3.88075
_cell_length_b                   3.88075
_cell_length_c                   3.88075
_cell_volume                     58.445
_cod_data_source_file            Ir.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512514
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_1512515
_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            K
_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                   5.28589
_cell_length_b                   5.28589
_cell_length_c                   5.28589
_cell_volume                     147.691
_cod_data_source_file            K.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512515
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_1512516
_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            Kr
_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                   6.42930
_cell_length_b                   6.42930
_cell_length_c                   6.42930
_cell_volume                     265.761
_cod_data_source_file            Kr.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512516
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_1512517
_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            Li
_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                23.22001
_cell_angle_beta                 23.22001
_cell_angle_gamma                23.22001
_cell_formula_units_Z            3
_cell_length_a                   7.64004
_cell_length_b                   7.64004
_cell_length_c                   7.64004
_cell_volume                     60.854
_cod_data_source_file            Li.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               1512517