LMucko/crystallography-open-database huggingface dataset:
A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing
van Setten, M. J.; Lohstroh, W.; Fichtner, M.; Journal of Materials Chemistry 19 (2009) 7081–; doi:10.1039/b908821k

data_7201320
_publ_section_title
;
 A new phase in the decomposition of Mg(BH4)2: first-principles
 simulated annealing
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7081
_journal_paper_doi               10.1039/b908821k
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90(1)
_cell_angle_beta                 89.5831083480142(1)
_cell_angle_gamma                90(1)
_cell_length_a                   8.20189177733062(1)
_cell_length_b                   8.2568544306597(1)
_cell_length_c                   9.99802953060948(1)
_cell_volume                     677.066897762548(8)
_cod_data_source_file            b908821k-4of1.cif
_cod_data_source_block           global
_cod_database_code               7201320
_cod_struct_determination_method theoretical
A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing
van Setten, M. J.; Lohstroh, W.; Fichtner, M.; Journal of Materials Chemistry 19 (2009) 7081–; doi:10.1039/b908821k

data_7201321
_publ_section_title
;
 A new phase in the decomposition of Mg(BH4)2: first-principles
 simulated annealing
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7081
_journal_paper_doi               10.1039/b908821k
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90(1)
_cell_angle_beta                 90(1)
_cell_angle_gamma                90(1)
_cell_length_a                   8.38903472013597(1)
_cell_length_b                   8.38903472013597(1)
_cell_length_c                   9.08402478127367(1)
_cell_volume                     639.2964517223406(13)
_cod_data_source_file            b908821k-MgB2H6_layer.cif
_cod_data_source_block           global
_cod_database_code               7201321
_cod_struct_determination_method theoretical
A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing
van Setten, M. J.; Lohstroh, W.; Fichtner, M.; Journal of Materials Chemistry 19 (2009) 7081–; doi:10.1039/b908821k

data_7201322
_publ_section_title
;
 A new phase in the decomposition of Mg(BH4)2: first-principles
 simulated annealing
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7081
_journal_paper_doi               10.1039/b908821k
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                93.7741392864187(1)
_cell_angle_beta                 87.829380032085(1)
_cell_angle_gamma                87.1731544751318(1)
_cell_length_a                   7.91600013613817(1)
_cell_length_b                   7.71600840240524(1)
_cell_length_c                   8.74712004522751(1)
_cell_volume                     532.0125554247187(12)
_cod_data_source_file            b908821k-MgB2H6_optimizedcell.cif
_cod_data_source_block           global
_cod_database_code               7201322
_cod_struct_determination_method theoretical
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201348
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   11.628024
_cell_length_b                   8.594619
_cell_length_c                   14.653431
_cell_volume                     1464.441
_cod_data_source_file            b909819d.txt
_cod_data_source_block           150
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201348
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201349
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 66.138012
_cell_angle_gamma                90.000000
_cell_length_a                   6.972356
_cell_length_b                   9.147506
_cell_length_c                   12.811115
_cell_volume                     747.246
_cod_data_source_file            b909819d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201349
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201350
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   17.373645
_cell_length_b                   7.198512
_cell_length_c                   11.622952
_cell_volume                     1453.617
_cod_data_source_file            b909819d.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201350
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201351
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 78.023086
_cell_angle_gamma                90.000000
_cell_length_a                   15.059093
_cell_length_b                   8.680836
_cell_length_c                   11.602782
_cell_volume                     1483.761
_cod_data_source_file            b909819d.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C c'
_cod_struct_determination_method theoretical
_cod_database_code               7201351
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201352
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   11.614972
_cell_length_b                   8.650145
_cell_length_c                   14.766694
_cell_volume                     1483.627
_cod_data_source_file            b909819d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201352
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201353
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 72.925975
_cell_angle_gamma                90.000000
_cell_length_a                   31.139812
_cell_length_b                   8.697158
_cell_length_c                   11.494801
_cell_volume                     2975.906
_cod_data_source_file            b909819d.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201353
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201354
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 115.103943
_cell_angle_gamma                90.000000
_cell_length_a                   32.695239
_cell_length_b                   8.697460
_cell_length_c                   11.483048
_cell_volume                     2956.934
_cod_data_source_file            b909819d.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201354
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201355
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 112.462046
_cell_angle_gamma                90.000000
_cell_length_a                   15.759047
_cell_length_b                   8.646489
_cell_length_c                   11.590604
_cell_volume                     1459.521
_cod_data_source_file            b909819d.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201355
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201356
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 84.282018
_cell_angle_gamma                90.000000
_cell_length_a                   29.880105
_cell_length_b                   8.678994
_cell_length_c                   11.565332
_cell_volume                     2984.306
_cod_data_source_file            b909819d.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201356
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201357
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   11.679546
_cell_length_b                   28.746128
_cell_length_c                   8.652500
_cell_volume                     2905.005
_cod_data_source_file            b909819d.txt
_cod_data_source_block           9
_cod_struct_determination_method theoretical
_cod_database_code               7201357
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201358
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 107.102553
_cell_angle_gamma                90.000000
_cell_length_a                   15.765902
_cell_length_b                   8.659052
_cell_length_c                   11.519520
_cell_volume                     1503.078
_cod_data_source_file            b909819d.txt
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201358
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201359
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.273967
_cell_angle_gamma                90.000000
_cell_length_a                   30.453763
_cell_length_b                   8.644281
_cell_length_c                   11.631102
_cell_volume                     2967.371
_cod_data_source_file            b909819d.txt
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7201359
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201360
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   29.845605
_cell_length_b                   8.628323
_cell_length_c                   11.624413
_cell_volume                     2993.490
_cod_data_source_file            b909819d.txt
_cod_data_source_block           12
_cod_struct_determination_method theoretical
_cod_database_code               7201360
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201361
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   16.876360
_cell_length_b                   8.966109
_cell_length_c                   9.459942
_cell_volume                     1431.434
_cod_data_source_file            b909819d.txt
_cod_data_source_block           13
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201361
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201362
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   8.649149
_cell_length_b                   14.716786
_cell_length_c                   11.640109
_cell_volume                     1481.642
_cod_data_source_file            b909819d.txt
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201362
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Neumann, Marcus Aurelius; Perrin, Marc-Antoine; CrystEngComm 11 (2009) 2475–; doi:10.1039/b909819d

data_7201363
_publ_section_title
;
 Can crystal structure prediction guide experimentalists to a new
 polymorph of paracetamol?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2475
_journal_paper_doi               10.1039/b909819d
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   16.788579
_cell_length_b                   5.071152
_cell_length_c                   8.565162
_cell_volume                     729.216
_cod_data_source_file            b909819d.txt
_cod_data_source_block           15
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7201363