LMucko/crystallography-open-database huggingface dataset:
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512552
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Y
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.66051
_cell_length_b                   3.66051
_cell_length_c                   5.67399
_cell_volume                     65.842
_cod_data_source_file            Y.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512552
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512553
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Zn
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.66169
_cell_length_b                   2.66169
_cell_length_c                   5.00397
_cell_volume                     30.702
_cod_data_source_file            Zn.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512553
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512554
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Zr
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.23603
_cell_length_b                   3.23603
_cell_length_c                   5.18953
_cell_volume                     47.063
_cod_data_source_file            Zr.cif
_cod_data_source_block           VESTA_phase_1
_cod_struct_determination_method theoretical
_cod_database_code               1512554
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512555
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Fe
_space_group_IT_number           229
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.833512598
_cell_length_b                   2.833512598
_cell_length_c                   2.833512598
_cell_volume                     22.750
_cod_original_cell_volume        22.74969
_cod_database_code               1512555
_cod_struct_determination_method theoretical
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.; Critical Reviews in Solid State and Materials Sciences 39 (2014) 1–; doi:10.1080/10408436.2013.772503

data_1512556
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Pt
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.98170
_cell_length_b                   3.98170
_cell_length_c                   3.98170
_cell_volume                     63.126
_cod_database_code               1512556
_cod_struct_determination_method theoretical
Single-crystal diffraction at the Extreme Conditions beamline P02.2: procedure for collecting and analyzing high-pressure single-crystal data
Rothkirch, André; Gatta, G. Diego; Meyer, Mathias; Merkel, Sébastien; Merlini, Marco; Liermann, Hanns-Peter; Journal of Synchrotron Radiation 20 (2013) 711–720; doi:10.1107/S0909049513018621

data_1512557
_publ_section_title
;
 Single-crystal diffraction at the Extreme Conditions beamline P02.2:
 procedure for collecting and analyzing high-pressure single-crystal data
;
_journal_coeditor_code           FV5010
_journal_issue                   5
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              711
_journal_page_last               720
_journal_paper_doi               10.1107/S0909049513018621
_journal_volume                  20
_journal_year                    2013
_chemical_formula_sum            'Al2.5 B0.5 O4.5'
_chemical_formula_weight         144.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.5494(15)
_cell_length_b                   14.350(6)
_cell_length_c                   7.481(2)
_cell_measurement_temperature    293
_cell_volume                     595.7(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.54
_diffrn_measured_fraction_theta_max 0.41
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.28988
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            449
_diffrn_reflns_theta_full        9.84
_diffrn_reflns_theta_max         12.22
_diffrn_reflns_theta_min         1.6
_exptl_crystal_density_diffrn    3.2291
_exptl_crystal_F_000             568
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_reflns         341
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0464
_refine_ls_shift/su_mean         0.0133
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                223
_reflns_number_total             341
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fv5010.cif
_cod_data_source_block           I
_cod_database_code               1512557
Structural and Luminescence Properties of Yellow-Emitting NaScSi2O6:Eu2+Phosphors: Eu2+Site Preference Analysis and Generation of Red Emission by Codoping Mn2+for White-Light-Emitting Diode Applications
Xia, Zhiguo; Zhang, Yuanyuan; Molokeev, Maxim S.; Atuchin, Victor V.; The Journal of Physical Chemistry C 117 (2013) 20847–; doi:10.1021/jp4062225

data_1512558
_publ_section_title
;
 Structural and Luminescence Properties of Yellow-Emitting
 NaScSi2O6:Eu2+Phosphors: Eu2+Site Preference Analysis and Generation of
 Red Emission by Codoping Mn2+for White-Light-Emitting Diode Applications
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              20847
_journal_paper_doi               10.1021/jp4062225
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'Eu0.08 O24 Sc4 Si8, 3.92(Na)'
_chemical_formula_sum            'Eu0.08 Na3.92 O24 Sc4 Si8'
_chemical_formula_weight         890.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.0207(20)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.83355(36)
_cell_length_b                   9.07414(34)
_cell_length_c                   5.34456(19)
_cell_measurement_temperature    300
_cell_volume                     456.01(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    21.562
_exptl_crystal_density_diffrn    3.243873
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0204510859
_pd_meas_2theta_range_max        135.007553
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.961
_pd_proc_ls_prof_wR_expected     2.665
_pd_proc_ls_prof_wR_factor       5.864
_pd_proc_number_of_points        6357
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.200
_refine_ls_R_I_factor            1.922
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            jp4062225_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        456.011(29)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Eu0.08 Na3.92 O24 Sc4 Si8
;
_cod_database_code               1512558
K2CaV2O7: a pyrovanadate with a new layered type of structure in the A2BV2O7 family.
Tyutyunnik, Alexander P.; Slobodin, Boris V.; Samigullina, Rina F.; Verberck, Bart; Tarakina, Nadezda V.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1057–1064; doi:10.1039/c2dt31246h

data_7022025
_publ_section_title
;
 K2CaV2O7: a pyrovanadate with a new layered type of structure in the
 A2BV2O7 family.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1057
_journal_page_last               1064
_journal_paper_doi               10.1039/c2dt31246h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_structural     'K2 Ca V2 O7'
_chemical_formula_sum            'Ca K2 O7 V2'
_chemical_formula_weight         332.16
_chemical_name_common            'Potassium Calcium Vanadium Oxide'
_chemical_name_systematic        'Bipotassium Calcium Bivanadate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.3367(9)
_cell_angle_beta                 106.2350(11)
_cell_angle_gamma                71.1375(9)
_cell_formula_units_Z            2
_cell_length_a                   7.15767(12)
_cell_length_b                   10.51041(17)
_cell_length_c                   5.81873(10)
_cell_measurement_temperature    298
_cell_volume                     388.839(12)
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2012-05-24T12:12|K5CA3V5O18_phase1|Tyutyunnik||
_pd_phase_name
'from C:/gsas/MyWork/Samigullina/K5Ca3V5O18/ K5Ca3V5O18.cel'
_cod_data_source_file            c2dt31246h.txt
_cod_data_source_block           K5CA3V5O18_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (134 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7022025
K2CaV2O7: a pyrovanadate with a new layered type of structure in the A2BV2O7 family.
Tyutyunnik, Alexander P.; Slobodin, Boris V.; Samigullina, Rina F.; Verberck, Bart; Tarakina, Nadezda V.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1057–1064; doi:10.1039/c2dt31246h

data_7022026
_publ_section_title
;
 K2CaV2O7: a pyrovanadate with a new layered type of structure in the
 A2BV2O7 family.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1057
_journal_page_last               1064
_journal_paper_doi               10.1039/c2dt31246h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_structural     'K Ca10 V7 O28'
_chemical_formula_sum            'Ca10 K O28 V7'
_chemical_formula_weight         1244.46
_chemical_name_common            'Potassium Calcium Vanadium Oxide'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   10.8574(19)
_cell_length_b                   10.8574
_cell_length_c                   37.870(10)
_cell_measurement_temperature    298
_cell_volume                     3866.1(12)
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    3.207
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2012-05-24T12:12|K5CA3V5O18_phase2|Tyutyunnik||
_pd_phase_name
'from C:/X-ray/Samigullina/2011-02-01/Ca3(VO4)2.cel'
_cod_data_source_file            c2dt31246h.txt
_cod_data_source_block           K5CA3V5O18_phase_2
_cod_original_cell_volume        3866.2(14)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7022026
K2CaV2O7: a pyrovanadate with a new layered type of structure in the A2BV2O7 family.
Tyutyunnik, Alexander P.; Slobodin, Boris V.; Samigullina, Rina F.; Verberck, Bart; Tarakina, Nadezda V.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1057–1064; doi:10.1039/c2dt31246h

data_7022027
_publ_section_title
;
 K2CaV2O7: a pyrovanadate with a new layered type of structure in the
 A2BV2O7 family.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1057
_journal_page_last               1064
_journal_paper_doi               10.1039/c2dt31246h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_structural     'Ca C O3'
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_chemical_name_common            'Calcium Carbonate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.9915(11)
_cell_length_b                   4.9915
_cell_length_c                   17.088(5)
_cell_measurement_temperature    298
_cell_volume                     368.71(14)
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_density_method    'not measured'
_pd_block_id                     2012-05-24T12:12|K5CA3V5O18_phase3|Tyutyunnik||
_pd_phase_name
'from C:/X-ray/Samigullina/2011-02-01/CaCO3.cel'
_cod_data_source_file            c2dt31246h.txt
_cod_data_source_block           K5CA3V5O18_phase_3
_cod_original_cell_volume        368.72(15)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7022027
Host‒guest chemistry of NiII coordination compounds with PDC and (py)2CO: reversible crystal-to-amorphous transformations induced by solvent exchange
Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Arriortua, María-Isabel; CrystEngComm 15 (2013) 5134–; doi:10.1039/c3ce40377g

data_7210795
_publ_section_title
;
 Host--guest chemistry of NiII coordination compounds with PDC and
 (py)2CO: reversible crystal-to-amorphous transformations induced by
 solvent exchange
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5134
_journal_paper_doi               10.1039/c3ce40377g
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H18 N3 Ni1 O7, C2 H6 O'
_chemical_formula_sum            'C24 H24 N3 Ni O8'
_chemical_formula_weight         541.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 01/07/2011'
_cell_angle_alpha                107.72(3)
_cell_angle_beta                 100.94(2)
_cell_angle_gamma                97.82(3)
_cell_formula_units_Z            2
_cell_length_a                   8.447(4)
_cell_length_b                   11.013(6)
_cell_length_c                   14.285(6)
_cell_measurement_temperature    293
_cell_volume                     1215.9(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    1.581
_exptl_crystal_density_diffrn    1.4778
_exptl_crystal_F_000             533
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        40.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        1751
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.1300
_pd_proc_ls_prof_wR_expected     0.1261
_pd_proc_ls_prof_wR_factor       0.1655
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_restraints     25
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0010
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c3ce40377g.txt
_cod_data_source_block           '[Ni(dpk)(2,5-PDC)(C2H6O)]C2H6O'
_cod_original_cell_volume        1215.8(10)
_cod_original_formula_sum        'C24 H24 N3 Ni1 O8'
_cod_database_code               7210795