LMucko/crystallography-open-database huggingface dataset:
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diam_cr43_bo
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012236
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diam_cr43_bo
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.870
_cell_length_b                   5.565
_cell_length_c                   4.406
_cell_formula_units_Z            16
_cell_volume                     119.409
_database_code_amcsd             0013984
_exptl_crystal_density_diffrn    2.672
_cod_struct_determination_method theoretical
_cod_database_code               9012236
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diam_cr44_ch
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012237
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diam_cr44_ch
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_number           50
_symmetry_space_group_name_Hall  'P 2 2 -1ab'
_symmetry_space_group_name_H-M   'P b a n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.127
_cell_length_b                   4.937
_cell_length_c                   4.819
_cell_formula_units_Z            16
_cell_volume                     98.187
_database_code_amcsd             0013985
_exptl_crystal_density_diffrn    3.250
_cod_original_sg_symbol_H-M      'P b a n'
_cod_struct_determination_method theoretical
_cod_database_code               9012237
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diam_cr44_ch
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012238
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diam_cr44_ch
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.591
_cell_length_b                   4.591
_cell_length_c                   4.591
_cell_formula_units_Z            16
_cell_volume                     96.766
_database_code_amcsd             0013986
_exptl_crystal_density_diffrn    3.298
_cod_original_sg_symbol_H-M      'I a 3'
_cod_struct_determination_method theoretical
_cod_database_code               9012238
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diam_cr44_ch*; optimized without VDW terms
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012239
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diam_cr44_ch*; optimized without
 VDW terms
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.261
_cell_length_b                   4.261
_cell_length_c                   4.261
_cell_formula_units_Z            16
_cell_volume                     77.363
_database_code_amcsd             0013987
_exptl_crystal_density_diffrn    4.125
_cod_original_sg_symbol_H-M      'I a 3'
_cod_struct_determination_method theoretical
_cod_database_code               9012239
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: BC-8
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012240
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: BC-8
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_structural     C14H20
_chemical_formula_sum            C
_chemical_name_common            'Diamondoid BC-8'
_chemical_name_mineral           BC-8
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.293
_cell_length_b                   4.293
_cell_length_c                   4.293
_cell_formula_units_Z            16
_cell_volume                     79.119
_database_code_amcsd             0013988
_exptl_crystal_density_diffrn    4.033
_cod_original_sg_symbol_H-M      'I a 3'
_cod_struct_determination_method theoretical
_cod_database_code               9012240
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: supercubane
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012241
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: supercubane
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_structural     C8
_chemical_formula_sum            C
_chemical_name_common            Supercubane
_chemical_name_mineral           Supercubane
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.28
_cell_length_b                   4.28
_cell_length_c                   4.28
_cell_formula_units_Z            16
_cell_volume                     78.403
_database_code_amcsd             0013989
_exptl_crystal_density_diffrn    4.070
_cod_original_sg_symbol_H-M      'I m 3'
_cod_struct_determination_method theoretical
_cod_database_code               9012241
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diamond(hex)
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012242
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diamond(hex)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_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_length_a                   2.52
_cell_length_b                   2.52
_cell_length_c                   4.12
_cell_formula_units_Z            4
_cell_volume                     22.658
_exptl_crystal_density_diffrn    3.521
_cod_struct_determination_method theoretical
_cod_database_code               9012242
_database_code_amcsd 0013990
Possible 3D carbon structures as progressive intermediates in graphite to diamond phase transition Note: mathematical model, phase: diamond(cub)
Fayos, J.; Journal of Solid State Chemistry 148 (1999) 278–285; doi:10.1006/jssc.1999.8448

data_9012243
_publ_section_title
;
 Possible 3D carbon structures as progressive intermediates in graphite
 to diamond phase transition
 Note: mathematical model, phase: diamond(cub)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              278
_journal_page_last               285
_journal_paper_doi               10.1006/jssc.1999.8448
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            C
_chemical_name_mineral           Diamond
_space_group_IT_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_length_a                   3.567
_cell_length_b                   3.567
_cell_length_c                   3.567
_cell_formula_units_Z            8
_cell_volume                     45.385
_database_code_amcsd             0013991
_exptl_crystal_density_diffrn    3.516
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_struct_determination_method theoretical
_cod_database_code               9012243
Syntheses and structures of two ammonium zinc gallophosphates: analcime and paracelsian analogs Sample: Paracelsian analog
Logar, N. Z.; Mrak, M.; Kaucic, V.; Journal of Solid State Chemistry 156 (2001) 480–486; doi:10.1006/jssc.2000.9027

data_9012244
_publ_section_title
;
 Syntheses and structures of two ammonium zinc gallophosphates: analcime
 and paracelsian analogs
 Sample: Paracelsian analog
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              480
_journal_page_last               486
_journal_paper_doi               10.1006/jssc.2000.9027
_journal_volume                  156
_journal_year                    2001
_chemical_formula_structural     ZnGaP2O8*NH4
_chemical_formula_sum            'Ga H4 N O8 P2 Zn'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.58
_cell_angle_gamma                90
_cell_length_a                   9.406
_cell_length_b                   9.881
_cell_length_c                   8.612
_cell_formula_units_Z            4
_cell_volume                     800.364
_database_code_amcsd             0013993
_exptl_crystal_density_diffrn    2.847
_cod_original_formula_sum        '(Zn Ga) P2 N O8 H4'
_cod_database_code               9012244
_amcsd_formula_title             ZnGaP2O8*NH4
Syntheses and structures of two ammonium zinc gallophosphates: analcime and paracelsian analogs Sample: analcime analog Note: changed O1(x,y) and O3(x,y,z) to match reported bond distances
Logar, N. Z.; Mrak, M.; Kaucic, V.; Journal of Solid State Chemistry 156 (2001) 480–486; doi:10.1006/jssc.2000.9027

data_9012245
_publ_section_title
;
 Syntheses and structures of two ammonium zinc gallophosphates: analcime
 and paracelsian analogs
 Sample: analcime analog
 Note: changed O1(x,y) and O3(x,y,z) to match reported bond distances
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              480
_journal_page_last               486
_journal_paper_doi               10.1006/jssc.2000.9027
_journal_volume                  156
_journal_year                    2001
_chemical_formula_structural     Zn2GaP3O12*2NH4
_chemical_formula_sum            'Ga H8 N2 O12 P3 Zn2'
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.456
_cell_length_b                   13.456
_cell_length_c                   13.456
_cell_formula_units_Z            8
_cell_volume                     2436.396
_database_code_amcsd             0013994
_exptl_crystal_density_diffrn    2.843
_cod_original_cell_volume        2436.397
_cod_original_formula_sum        '(Zn2 Ga) P3 O12 N2 H8'
_cod_database_code               9012245
_amcsd_formula_title             Zn2GaP3O12*2NH4
Hydrothermal synthesis and crystal structure of Na2In2[PO3(OH)]4*H2O with a new structure type
Mi, J. X.; Huang, Y. X.; Mao, S. Y.; Huang, X. D.; Wei, Z. B.; Huang, Z. L.; Zhao, J. T.; Journal of Solid State Chemistry 157 (2001) 213–219; doi:10.1006/jssc.2000.9077

data_9012246
_publ_section_title
;Hydrothermal synthesis and crystal structure of Na2In2[PO3(OH)]4*H2O with a
 new structure type
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               219
_journal_paper_doi               10.1006/jssc.2000.9077
_journal_volume                  157
_journal_year                    2001
_chemical_formula_structural     Na2In2[PO3(OH)]4*H2O
_chemical_formula_sum            'H6 In2 Na2 O17 P4'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.710
_cell_angle_beta                 98.953
_cell_angle_gamma                60.228
_cell_formula_units_Z            2
_cell_length_a                   9.30131
_cell_length_b                   9.4976
_cell_length_c                   9.2685
_cell_volume                     699.418
_database_code_amcsd             0013995
_exptl_crystal_density_diffrn    3.217
_cod_original_formula_sum        'Na2 In2 P4 O17 H6'
_cod_database_code               9012246
_amcsd_formula_title             Na2In2[PO3(OH)]4*H2O
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 23 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012247
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 23 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.851
_cell_length_b                   12.12
_cell_length_c                   3.736
_cell_volume                     129.094
_database_code_amcsd             0013997
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    3.087
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012247
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 30 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012248
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 30 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8796
_cell_length_b                   12.205
_cell_length_c                   3.761
_cell_volume                     132.182
_database_code_amcsd             0013998
_diffrn_ambient_temperature      303.15
_exptl_crystal_density_diffrn    3.014
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012248
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 50 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012249
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 50 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8675
_cell_length_b                   12.274
_cell_length_c                   3.733
_cell_volume                     131.386
_database_code_amcsd             0013999
_diffrn_ambient_temperature      323.15
_exptl_crystal_density_diffrn    3.033
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012249
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 100 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012250
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 100 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8686
_cell_length_b                   12.265
_cell_length_c                   3.715
_cell_volume                     130.706
_database_code_amcsd             0014000
_diffrn_ambient_temperature      373.15
_exptl_crystal_density_diffrn    3.048
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012250
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 140 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012251
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 140 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8695
_cell_length_b                   12.232
_cell_length_c                   3.6945
_cell_volume                     129.676
_database_code_amcsd             0014001
_diffrn_ambient_temperature      413.15
_exptl_crystal_density_diffrn    3.073
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012251
Relationship between crystallite size and bond lengths in boehmite Sample: preparation T = 180 C
Bokhimi, X.; Toledo-Antonio J A; Guzman-Castillo M L; Hernandez-Beltran F; Journal of Solid State Chemistry 159 (2001) 32–40; doi:10.1006/jssc.2001.9124

data_9012252
_publ_section_title
;
 Relationship between crystallite size and bond lengths in boehmite
 Sample: preparation T = 180 C
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.2001.9124
_journal_volume                  159
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Boehmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8681
_cell_length_b                   12.2256
_cell_length_c                   3.6941
_cell_volume                     129.531
_database_code_amcsd             0014002
_diffrn_ambient_temperature      453.15
_exptl_crystal_density_diffrn    3.076
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9012252