LMucko/crystallography-open-database huggingface dataset:
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118937
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Ni O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Ni (P O4) (C O3)'
_chemical_formula_sum            'C Na3 Ni O7 P'
_chemical_formula_weight         282.65
_chemical_name_common            Ni-sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.2669(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.82621(9)
_cell_length_b                   6.586832(27)
_cell_length_c                   5.127293(29)
_cell_measurement_radiation      Synchrotron
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.775192
_cell_volume                     298.060(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.775192
_exptl_absorpt_coefficient_mu    4.723
_exptl_crystal_density_diffrn    3.149
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             400
_refine_ls_goodness_of_fit_all   2.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja3040834_si_004.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        298.0600(30)
_cod_database_code               4118937
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118938
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Mn O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Mn (P O4) (C O3)'
_chemical_formula_sum            'C Mn Na3 O7 P'
_chemical_formula_weight         278.89
_chemical_name_common            sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1225(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.98593(11)
_cell_length_b                   6.73577(5)
_cell_length_c                   5.15998(4)
_cell_measurement_radiation      Synchrotron
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.775192
_cell_volume                     312.318(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.775192
_exptl_absorpt_coefficient_mu    2.55
_exptl_crystal_density_diffrn    2.966
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             400
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja3040834_si_005.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        312.318(7)
_cod_database_code               4118938
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118939
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Mg O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Mg (P O4) (C O3)'
_chemical_formula_sum            'C Mg Na3 O7 P'
_chemical_formula_weight         248.26
_chemical_name_common            Mg-sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.6919(25)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.82663(29)
_cell_length_b                   6.61646(9)
_cell_length_c                   5.15605(10)
_cell_measurement_radiation      Cr
_cell_measurement_temperature    300
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_measurement_wavelength     2.2897
_cell_volume                     301.114(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     2.2897
_exptl_absorpt_coefficient_mu    22.778
_exptl_crystal_density_diffrn    2.738
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             500
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja3040834_si_006.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        301.115(12)
_cod_database_code               4118939
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118940
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Fe O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Fe (P O4) (C O3)'
_chemical_formula_sum            'C Fe Na3 O7 P'
_chemical_formula_weight         279.80
_chemical_name_common            Fe-sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.6001(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.95419(13)
_cell_length_b                   6.61129(5)
_cell_length_c                   5.16023(5)
_cell_measurement_radiation      Synchrotron
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.775192
_cell_volume                     305.472(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.775192
_exptl_absorpt_coefficient_mu    3.713
_exptl_crystal_density_diffrn    3.042
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             400
_refine_ls_goodness_of_fit_all   1.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.44
_refine_ls_shift/su_mean         0.06
_cod_data_source_file            ja3040834_si_007.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        305.471(5)
_cod_database_code               4118940
Construction of Crystalline 2D Covalent Organic Frameworks with Remarkable Chemical (Acid/Base) Stability via a Combined Reversible and Irreversible Route
Sharath Kandambeth; Arijit Mallick; Binit Lukose; Manoj V. Mane; Thomas Heine; Rahul Banerjee; Journal of the American Chemical Society 134 (2012) 19524–19527; doi:10.1021/ja308278w

data_4118948
_publ_section_title
;
 Construction of Crystalline 2D Covalent Organic Frameworks with
 Remarkable Chemical (Acid/Base) Stability via a Combined Reversible and
 Irreversible Route
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19524
_journal_page_last               19527
_journal_paper_doi               10.1021/ja308278w
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H4 N O'
_chemical_formula_sum            'C6 H4 N O'
_chemical_formula_weight         106.10
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      175
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.55600
_cell_length_b                   22.55600
_cell_length_c                   3.40000
_cell_volume                     1498.076
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.048
_exptl_crystal_density_diffrn    0.685
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             330
_refine_ls_number_restraints     0
_cod_data_source_file            ja308278w_si_002.cif
_cod_data_source_block           block_1
_cod_original_cell_volume        1542.136
_cod_database_code               4118948
Construction of Crystalline 2D Covalent Organic Frameworks with Remarkable Chemical (Acid/Base) Stability via a Combined Reversible and Irreversible Route
Sharath Kandambeth; Arijit Mallick; Binit Lukose; Manoj V. Mane; Thomas Heine; Rahul Banerjee; Journal of the American Chemical Society 134 (2012) 19524–19527; doi:10.1021/ja308278w

data_4118949
_publ_section_title
;
 Construction of Crystalline 2D Covalent Organic Frameworks with
 Remarkable Chemical (Acid/Base) Stability via a Combined Reversible and
 Irreversible Route
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19524
_journal_page_last               19527
_journal_paper_doi               10.1021/ja308278w
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C7 H6 N O'
_chemical_formula_sum            'C7 H6 N O'
_chemical_formula_weight         120.13
_chemical_name_systematic        ?
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      175
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.50600
_cell_length_b                   22.50600
_cell_length_c                   3.50000
_cell_volume                     1535.307
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_density_diffrn    0.780
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             378
_refine_ls_number_restraints     0
_cod_data_source_file            ja308278w_si_003.cif
_cod_data_source_block           block_1
_cod_database_code               4118949
Monoammoniate of Calcium Amidoborane: Synthesis, Structure, and Hydrogen-Storage Properties
Yong Shen Chua; Hui Wu; Wei Zhou; Terrence J. Udovic; Guotao Wu; Zhitao Xiong; Ming Wah Wong; Ping Chen; Inorganic Chemistry 51 (2012) 1599–1603; doi:10.1021/ic201898v

data_4328167
_publ_section_title
;
 Monoammoniate of Calcium Amidoborane: Synthesis, Structure, and
 Hydrogen-Storage Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1599
_journal_page_last               1603
_journal_paper_doi               10.1021/ic201898v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'B2 Ca H13 N3'
_chemical_formula_weight         116.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-04-19T16:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.796(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5831(14)
_cell_length_b                   7.3689(11)
_cell_length_c                   10.2011(13)
_cell_measurement_temperature    298
_cell_volume                     683.37(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Bruker_D8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_wavelength_wt  1.00
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        59.95
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        1100
_pd_phase_name                   CaABNH3
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        59.9899
_pd_proc_2theta_range_min        5.0399
_pd_proc_info_datetime           2011-04-19T16:26:00
_pd_proc_ls_prof_R_factor        0.0670
_pd_proc_ls_prof_wR_expected     0.0630
_pd_proc_ls_prof_wR_factor       0.0852
_pd_proc_number_of_points        1100
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06782
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.549
_reflns_d_resolution_low         9.091
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -6
_reflns_number_total             387
_cod_data_source_file            ic201898v_si_002.cif
_cod_data_source_block           CAABNH3_publ
_cod_original_cell_volume        683.36(16)
_cod_database_code               4328167
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
The structure of potassium niobate at room temperature: the solution of a pseudosymmetric structure by Fourier methods
Katz, L.; Megaw, H. D.; Acta Crystallographica 22 (1967) 639–; doi:10.1107/S0365110X6700129X

data_2310011
_publ_section_title
;
 The structure of potassium niobate at room temperature: the solution of a
 pseudosymmetric structure by Fourier methods
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica'
_journal_page_first              639
_journal_paper_doi               10.1107/S0365110X6700129X
_journal_volume                  22
_journal_year                    1967
_chemical_formula_sum            'K Nb O3'
_chemical_formula_weight         180.00
_space_group_IT_number           38
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'B 2 -2'
_symmetry_space_group_name_H-M   'B m m 2'
_audit_creation_date             2013-03-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-03-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.6970
_cell_length_b                   3.9710
_cell_length_c                   5.7200
_cell_volume                     129.402
_cod_data_source_file            KNbO3-KatzandMegaw1967.cif
_cod_data_source_block           KNbO3_Orthorhombic
_cod_original_cell_volume        129.4
_cod_original_sg_symbol_Hall     B_2_-2
_cod_original_formula_sum        'Nb K O3'
_cod_database_code               2310011
Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo-Ni-Re σ Phase
Khurram Yaqoob; Jean-Claude Crivello; Jean-Marc Joubert; Inorganic Chemistry 51 (2012) 3071–3078; doi:10.1021/ic202479y

data_4328532
_publ_section_title
;
 Comparison of the Site Occupancies Determined by Combined Rietveld
 Refinement and Density Functional Theory Calculations: Example of the
 Ternary Mo-Ni-Re \s Phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3071
_journal_page_last               3078
_journal_paper_doi               10.1021/ic202479y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Mo14.7 Ni2.4 Re12.9'
_chemical_formula_weight         3953.252
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   9.52620(18)
_cell_length_b                   9.52620(18)
_cell_length_c                   4.96050(11)
_cell_measurement_temperature    300
_cell_volume                     450.158(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  metallic_grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        121.06001
_pd_meas_2theta_range_min        4.61000
_pd_meas_number_of_points        2330
_pd_prep_temperature             1873
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        121.1598
_pd_proc_2theta_range_min        4.7098
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.9832
_pd_proc_ls_prof_wR_expected     1.6518
_pd_proc_ls_prof_wR_factor       3.7832
_pd_proc_wavelength              1.225300
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     42
_refine_ls_number_reflns         434
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3183
_cod_data_source_file            ic202479y_si_002_1.cif
_cod_data_source_block           sigmaN1
_cod_original_cell_volume        450.157(15)
_cod_database_code               4328532
_pd_proc_ls_prof_cr_factor       6.1630
_pd_proc_ls_prof_cwr_factor      6.7331
_pd_proc_ls_prof_cwr_expected    2.9397
_pd_proc_ls_prof_chi2            5.2459
_pd_proc_ls_prof_echi2           5.2459