LMucko/crystallography-open-database huggingface dataset:
Neutron diffraction study of Sr2Mn2O5
Takanori Mori; Kazuko Inoue; Naoki Kamegashira; Yasuo Yamaguchi; Kenji Ohoyama; Journal of Alloys and Compounds 296 (2000) 92–97; doi:10.1016/S0925-8388(99)00521-6

data_1512486
_publ_section_title
;
 Neutron diffraction study of Sr2Mn2O5
;
_journal_issue                   1--2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              92
_journal_page_last               97
_journal_paper_doi               10.1016/S0925-8388(99)00521-6
_journal_volume                  296
_journal_year                    2000
_chemical_formula_sum            'Mn2 O5 Sr2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.499(3)
_cell_length_b                   10.73(7)
_cell_length_c                   7.600(6)
_computing_structure_refinement  'RIETAN (1985)'
_diffrn_ambient_temperature      20
_diffrn_detector                 'multidetector Hermes diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
;
 T1-3 port of research reactor JRR-3M of the Japan Atomic Energy
 Research Institute (JAERI)
;
_diffrn_radiation_wavelength     1.8196
_exptl_crystal_thermal_history
;
 Adequate amounts of SrCO3 and Mn2O3 were first mixed and heated at
 1273 K in air in order to ensure decarbonation, and then heated at
 1523 K in air.

 The resulting product was heated in flow of a mixing gas of 0.1%H2+Ar
 at 1373 K and quenched to the ice point.
;
_pd_proc_ls_prof_R_factor        0.0708
_pd_proc_ls_prof_wR_factor       0.0962
_cod_data_source_file            2000_Mori_JAC296_92.cif
_cod_data_source_block           20K
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               1512486
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_1512487
_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            Ag
_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                   4.16424
_cell_length_b                   4.16424
_cell_length_c                   4.16424
_cell_volume                     72.212
_cod_data_source_file            Ag.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512487
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_1512488
_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            Al
_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                   4.04020
_cell_length_b                   4.04020
_cell_length_c                   4.04020
_cell_volume                     65.949
_cod_data_source_file            Al.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512488
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_1512489
_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            Ar
_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                   5.95059
_cell_length_b                   5.95059
_cell_length_c                   5.95059
_cell_volume                     210.708
_cod_data_source_file            Ar.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512489
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_1512490
_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            As
_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                53.84312
_cell_angle_beta                 53.84312
_cell_angle_gamma                53.84312
_cell_formula_units_Z            2
_cell_length_a                   4.21908
_cell_length_b                   4.21908
_cell_length_c                   4.21908
_cell_volume                     45.464
_cod_data_source_file            As.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               1512490
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_1512491
_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            Au
_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                   4.16412
_cell_length_b                   4.16412
_cell_length_c                   4.16412
_cell_volume                     72.205
_cod_data_source_file            Au.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512491
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_1512492
_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            B
_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                58.04074
_cell_angle_beta                 58.04074
_cell_angle_gamma                58.04074
_cell_formula_units_Z            12
_cell_length_a                   5.05098
_cell_length_b                   5.05098
_cell_length_c                   5.05098
_cell_volume                     87.025
_cod_data_source_file            B.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               1512492
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_1512493
_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            Ba
_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                   5.02792
_cell_length_b                   5.02792
_cell_length_c                   5.02792
_cell_volume                     127.106
_cod_data_source_file            Ba.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512493
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_1512494
_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            Be
_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                   2.26276
_cell_length_b                   2.26276
_cell_length_c                   3.57316
_cell_volume                     15.844
_cod_data_source_file            Be.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512494
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_1512495
_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            Bi
_chemical_name_common            Bismuth
_chemical_name_systematic        Bismuth
_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                118.07407
_cell_angle_beta                 90.00362
_cell_angle_gamma                119.99503
_cell_formula_units_Z            4
_cell_length_a                   4.62770
_cell_length_b                   4.62786
_cell_length_c                   4.91627
_cell_volume                     76.548
_cod_data_source_file            Bi.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512495
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_1512496
_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            Br
_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                   8.22860
_cell_length_b                   4.22731
_cell_length_c                   9.03323
_cell_volume                     314.219
_cod_data_source_file            Br.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512496
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_1512497
_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            C
_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            4
_cell_length_a                   2.46857
_cell_length_b                   2.46857
_cell_length_c                   8.84079
_cell_volume                     46.657
_cod_data_source_file            C.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512497
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_1512498
_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            Ca
_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                   5.52507
_cell_length_b                   5.52507
_cell_length_c                   5.52507
_cell_volume                     168.660
_cod_data_source_file            Ca.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512498
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_1512499
_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            Cd
_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                   3.03716
_cell_length_b                   3.03716
_cell_length_c                   5.77061
_cell_volume                     46.099
_cod_data_source_file            Cd.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512499
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_1512500
_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            Cl
_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                   7.77875
_cell_length_b                   4.34941
_cell_length_c                   9.02754
_cell_volume                     305.429
_cod_data_source_file            Cl.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512500
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_1512501
_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            Co
_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                   2.49680
_cell_length_b                   2.49680
_cell_length_c                   4.03081
_cell_volume                     21.762
_cod_data_source_file            Co.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512501