LMucko/crystallography-open-database huggingface dataset:
Structure refinement of prehnite from Passaic County, New Jersey, USA
Sugiyama, K.; Kawamata, T.; Kuribayashi, T.; Journal of Mineralogical and Petrological Sciences 116 (2021) 272–276; doi:10.2465/jmps.210318

data_1566342
_publ_section_title
;
 Structure refinement of prehnite from Passaic County, New Jersey, USA
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              272
_journal_page_last               276
_journal_paper_doi               10.2465/jmps.210318
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'Al1.88 Ca2 Fe0.12 H2 O12 Si3'
_chemical_name_common            Ca2(Al0.88,Fe0.12)(AlSi3O10(OH)2
_chemical_name_mineral           prehnite
_space_group_IT_number           28
_space_group_name_Hall           'P -2c 2'
_space_group_name_H-M_alt        'P 2 c m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   4.63309(9)
_cell_length_b                   5.48390(10)
_cell_length_c                   18.5100(4)
_cell_volume                     470.291(16)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            prehnite.cif
_cod_data_source_block           prehnite
_cod_original_cell_volume        470.291029
_cod_original_formula_sum        'Ca2 Al1.88 Fe0.12 Si3 O12 H2'
_cod_database_code               1566342
Modulated structure of hemimorphite associated with pressure-induced phase transition
Okamoto, K.; Kuribayashi, T.; Nagase, T.; Journal of Mineralogical and Petrological Sciences 116 (2021) 251–262; doi:10.2465/jmps.210731

data_1566343
_publ_section_title
;
 Modulated structure of hemimorphite associated with pressure-induced
 phase transition
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              251
_journal_page_last               262
_journal_paper_doi               10.2465/jmps.210731
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            Zn4[Si2O7](OH)2H2O
_chemical_name_mineral           hemimorphite
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   8.368(2)
_cell_length_b                   10.724(3)
_cell_length_c                   5.1121(13)
_cell_volume                     458.8(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            hemimorphite-1bar.cif
_cod_data_source_block           hemimorphite-1bar
_cod_original_cell_volume        458.751850
_cod_original_formula_sum        'Zn4 Si2 O10 H4'
_cod_database_code               1566343
Modulated structure of hemimorphite associated with pressure-induced phase transition : at 3.01 GPa
Okamoto, K.; Kuribayashi, T.; Nagase, T.; Journal of Mineralogical and Petrological Sciences 116 (2021) 251–262; doi:10.2465/jmps.210731

data_1566344
_publ_section_title
;
 Modulated structure of hemimorphite associated with pressure-induced
 phase transition : at 3.01 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              251
_journal_page_last               262
_journal_paper_doi               10.2465/jmps.210731
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            Zn4[Si2O7](OH)2H2O
_chemical_name_mineral           'hemimorphite at 3.01 GPa'
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   8.1577(19)
_cell_length_b                   10.642(6)
_cell_length_c                   5.0473(10)
_cell_volume                     438.2(3)
_diffrn_ambient_pressure         3010000
_diffrn_ambient_temperature      298
_cod_data_source_file            hemimorphite-3.01GPa.vesta
_cod_data_source_block           hemimorphite3.01GPa
_cod_original_cell_volume        438.177505
_cod_original_formula_sum        'Zn4 Si2 O10 H4'
_cod_database_code               1566344
Modulated structure of hemimorphite associated with pressure-induced phase transition : at 3.72 GPa
Okamoto, K.; Kuribayashi, T.; Nagase, T.; Journal of Mineralogical and Petrological Sciences 116 (2021) 251–262; doi:10.2465/jmps.210731

data_1566345
_publ_section_title
;
 Modulated structure of hemimorphite associated with pressure-induced
 phase transition : at 3.72 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              251
_journal_page_last               262
_journal_paper_doi               10.2465/jmps.210731
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            Zn4[Si2O7](OH)2H2O
_chemical_name_mineral           'hemimorphite at 3.72 GPa'
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   8.0987(11)
_cell_length_b                   10.549(4)
_cell_length_c                   5.0288(5)
_cell_volume                     429.63(18)
_diffrn_ambient_pressure         3720000
_diffrn_ambient_temperature      298
_cod_data_source_file            hemimorphite-3.72GPa.cif
_cod_data_source_block           hemimorphite-3.72GPa
_cod_original_cell_volume        429.626377
_cod_original_formula_sum        'Zn4 Si2 O10 H4'
_cod_database_code               1566345
Rakovský, Erik; Pateda, Yogeswara Rao; Chrappová, Jana; To be published in Crystallography Reports  () –; doi:

data_3000339
_journal_name_full               'To be published in Crystallography Reports'
_chemical_formula_sum            'C6 H16 N2 O9 Zn'
_chemical_name_systematic
;
ammonium diaqua-<i>N</i>-carboxyethylasparthato zincate monohydrate
;
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7901(4)
_cell_length_b                   11.2368(4)
_cell_length_c                   13.2048(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1155.89(8)
_diffrn_ambient_temperature      120.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0650
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0116
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0308
_cod_database_code               3000339
_cod_hold_until_date             2023-01-15
Rakovský, Erik; Pateda, Yogeswara Rao; Chrappová, Jana; To be published in Crystallography Reports  () –; doi:

data_3000340
_journal_name_full               'To be published in Crystallography Reports'
_chemical_formula_sum            'C6 H16 N2 O9 Zn'
_chemical_name_systematic
;
ammonium diaqua-<i>N</i>-carboxyethylasparthato zincate monohydrate
;
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7901(4)
_cell_length_b                   11.2368(4)
_cell_length_c                   13.2048(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1155.89(8)
_diffrn_ambient_temperature      120.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0388
_cod_database_code               3000340
_cod_hold_until_date             2023-01-15
Rakovský, Erik; Pateda, Yogeswara Rao; Chrappová, Jana; To be published in Crystallography Reports  () –; doi:

data_3000341
_journal_name_full               'To be published in Crystallography Reports'
_chemical_formula_sum            'C6 H16 N2 O9 Zn'
_chemical_name_systematic
;
ammonium diaqua-<i>N</i>-carboxyethylasparthato zincate monohydrate
;
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7901(4)
_cell_length_b                   11.2368(4)
_cell_length_c                   13.2048(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1155.89(8)
_diffrn_ambient_temperature      120.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0691
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0118
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0314
_cod_database_code               3000341
_cod_hold_until_date             2023-01-15
Rakovský, Erik; Pateda, Yogeswara Rao; Chrappová, Jana; To be published in Crystallography Reports  () –; doi:

data_3000342
_journal_name_full               'To be published in Crystallography Reports'
_chemical_formula_sum            'C6 H16 N2 O9 Zn'
_chemical_name_systematic
;
ammonium diaqua-<i>N</i>-carboxyethylasparthato zincate monohydrate
;
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7901(4)
_cell_length_b                   11.2368(4)
_cell_length_c                   13.2048(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1155.89(8)
_diffrn_ambient_temperature      120.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0636
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0119
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0315
_cod_database_code               3000342
_cod_hold_until_date             2023-01-15
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566357
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        'Kaolinite K-I'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                91.755188
_cell_angle_beta                 105.095245
_cell_angle_gamma                89.835754
_cell_formula_units_Z            2
_cell_length_a                   5.185369
_cell_length_b                   8.997871
_cell_length_c                   7.347378
_cell_volume                     330.820
_cod_data_source_file            K-I-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        330.819941
_cod_database_code               1566357
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566358
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        'Kaolinite K-II'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                89.372253
_cell_angle_beta                 72.436852
_cell_angle_gamma                119.963097
_cell_formula_units_Z            1
_cell_length_a                   5.210756
_cell_length_b                   5.189703
_cell_length_c                   7.581904
_cell_volume                     166.073
_cod_data_source_file            K-II-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        166.073117
_cod_database_code               1566358
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566359
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        'Kaolinite K-III'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                104.444191
_cell_angle_beta                 98.291473
_cell_angle_gamma                119.883514
_cell_formula_units_Z            1
_cell_length_a                   5.162169
_cell_length_b                   5.176777
_cell_length_c                   7.781752
_cell_volume                     165.438
_cod_data_source_file            K-III-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        165.438444
_cod_database_code               1566359
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566360
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        Dickite
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000015
_cell_angle_beta                 96.306305
_cell_angle_gamma                90.000038
_cell_formula_units_Z            4
_cell_length_a                   5.159081
_cell_length_b                   8.934001
_cell_length_c                   14.410312
_cell_volume                     660.170
_cod_data_source_file            Dickite-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        660.170025
_cod_database_code               1566360
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566361
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        HP-dickite
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000984
_cell_angle_beta                 89.080009
_cell_angle_gamma                89.999710
_cell_formula_units_Z            4
_cell_length_a                   5.185121
_cell_length_b                   8.939635
_cell_length_c                   14.188437
_cell_volume                     657.593
_cod_data_source_file            HP-dickite-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        657.593050
_cod_database_code               1566361
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Richard, D; Rendtorff, N M; Applied Clay Science 219 (2022) 106444–106444; doi:10.1016/j.clay.2022.106444

data_1566362
_publ_section_title
;
 Kaolin group minerals under pressure: The study of their structural and
 electronic properties by DFT methods
;
_journal_name_full
;
Applied Clay Science
;
_journal_page_first              106444
_journal_page_last               106444
_journal_paper_doi               10.1016/j.clay.2022.106444
_journal_volume                  219
_journal_year                    2022
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_systematic        Nacrite
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000412
_cell_angle_beta                 99.347816
_cell_angle_gamma                90.000023
_cell_formula_units_Z            4
_cell_length_a                   8.902908
_cell_length_b                   5.163177
_cell_length_c                   14.518933
_cell_volume                     658.533
_cod_data_source_file            Nacrite-PBE.cif
_cod_data_source_block           0000000
_cod_original_cell_volume        658.533420
_cod_database_code               1566362
Bi<sub>2</sub>O<sub>3</sub>/BiO<sub>2</sub> Nanoheterojunction for Highly Efficient Electrocatalytic CO<sub>2</sub> Reduction to Formate.
Feng, Xuezhen; Zou, Haiyuan; Zheng, Renji; Wei, Wenfei; Wang, Ranhao; Zou, Wensong; Lim, Gukhyun; Hong, Jihyun; Duan, Lele; Chen, Hong; Nano letters 22 (2022) 1656–1664; doi:10.1021/acs.nanolett.1c04683

data_1566559
_publ_section_title
;
 Bi<sub>2</sub>O<sub>3</sub>/BiO<sub>2</sub> Nanoheterojunction for Highly
 Efficient Electrocatalytic CO<sub>2</sub> Reduction to Formate.
;
_journal_issue                   4
_journal_name_full               'Nano letters'
_journal_page_first              1656
_journal_page_last               1664
_journal_paper_doi               10.1021/acs.nanolett.1c04683
_journal_volume                  22
_journal_year                    2022
_chemical_formula_moiety         BiO2
_chemical_formula_sum            'Bi O2'
_chemical_formula_weight         240.98
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2021-09-23
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.9889
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.6212
_cell_length_b                   3.4067
_cell_length_c                   7.3247
_cell_measurement_temperature    298
_cell_volume                     285.589
_diffrn_measurement_device_type
'an FEI Titan Themis apparatus with an X-FEG electron gun and a DCOR aberration corrector operating at 300 kV'
_diffrn_measurement_method
'Powder XRD patterns, High angle annular dark field (HAADF) and bright field (BF) scanning transmission electron microscopy (STEM) images, First-principles calculation geometry optimization'
_exptl_absorpt_coefficient_mu    61.438
_exptl_crystal_colour            'dark red '
_exptl_crystal_colour_lustre     dark
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    5.605
_exptl_crystal_description       belt
_exptl_crystal_F_000             396.0
_exptl_crystal_size_max          0.0001
_exptl_crystal_size_mid          0.000015
_exptl_crystal_size_min          0.000015
_cod_data_source_file            nl1c04683_si_002.cif
_cod_data_source_block           BiO2
_cod_original_sg_symbol_H-M      P21/M
_cod_original_formula_sum        BiO2
_cod_database_code               1566559
_chemical_oxdiff_formula         BiO2
Ice Ic without stacking disorder by evacuating hydrogen from hydrogen hydrate
Komatsu, K.; Machida, S.; Noritake, F.; Hattori, T.; Sano-Furukawa, A.; Yamane, R.; Yamashita, K.; Kagi, H.; Nature Communications 11 (2020) 464–; doi:

data_1566634
_publ_section_title
;
 Ice Ic without stacking disorder by evacuating hydrogen from hydrogen
 hydrate
;
_journal_name_full               'Nature Communications'
_journal_page_first              464
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'D2 O'
_chemical_formula_weight         20.03
_chemical_name_systematic        'Ice Ic'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.35600(21)
_cell_length_b                   6.356
_cell_length_c                   6.356
_cell_volume                     256.774(8)
_cod_data_source_file            IceIc_Komatsu2020.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        256.774(25)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'D2.00 O'
_cod_database_code               1566634