LMucko/crystallography-open-database huggingface dataset:
Abinitio determination of crystal structures of the thermoelectric material MgAgSb
Kirkham, Melanie J.; dos Santos, Antonio M.; Rawn, Claudia J.; Lara-Curzio, Edgar; Sharp, Jeff W.; Thompson, Alan J.; Physical Review B 85 (2012) 144120–; doi:10.1103/PhysRevB.85.144120

data_1543079
_publ_contact_author_address
'Oak Ridge National Laboratory, Oak Ridge, TN 37831 USA'
_publ_contact_author_email       kirkhammj@ornl.gov
_publ_contact_author_name        'Melanie J. Kirkham'
_publ_section_title
;
 Abinitio determination of crystal structures of the thermoelectric
 material MgAgSb
;
_journal_issue                   14
_journal_name_full               'Physical Review B'
_journal_page_first              144120
_journal_paper_doi               10.1103/PhysRevB.85.144120
_journal_volume                  85
_journal_year                    2012
_chemical_absolute_configuration .
_chemical_formula_sum            'Ag4 Mg4 Sb4'
_chemical_formula_weight         253.935
_chemical_name_common            'Magnesium Silver Antimonide'
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_audit_creation_date             '12/9/2011 5:21:10 PM'
_audit_creation_method           'Generated by HighScore Plus 3.0.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7004(1)
_cell_length_b                   6.7004(1)
_cell_length_c                   6.7004(1)
_cell_volume                     300.817(8)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      693
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'PANalytical X'Pert Pro'
_exptl_crystal_density_diffrn    5.607
_refine_ls_R_factor_all          0.06156204
_cod_data_source_file            high-T_420C_final_v5_encifed.CIF
_cod_data_source_block           high-T_phase
_cod_original_formula_sum        'Ag4.00 Mg4.00 Sb4.00'
_cod_database_code               1543079
Abinitio determination of crystal structures of the thermoelectric material MgAgSb
Kirkham, Melanie J.; dos Santos, Antonio M.; Rawn, Claudia J.; Lara-Curzio, Edgar; Sharp, Jeff W.; Thompson, Alan J.; Physical Review B 85 (2012) 144120–; doi:10.1103/PhysRevB.85.144120

data_1543080
_publ_contact_author_address
'Oak Ridge National Laboratory, Oak Ridge, TN  37831 USA		'
_publ_contact_author_email       kirkhammj@ornl.gov
_publ_contact_author_name        'Melanie J. Kirkham'
_publ_section_title
;
 Abinitio determination of crystal structures of the thermoelectric
 material MgAgSb
;
_journal_coden_Cambridge         640
_journal_issue                   14
_journal_name_full               'Physical Review B'
_journal_page_first              144120
_journal_paper_doi               10.1103/PhysRevB.85.144120
_journal_volume                  85
_journal_year                    2012
_chemical_formula_sum            'Ag2 Mg2 Sb2'
_chemical_formula_weight         253.935
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             '12/9/2011 5:19:28 PM'
_audit_creation_method           'Generated by HighScore Plus 3.0.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.41991(8)
_cell_length_b                   4.41991(8)
_cell_length_c                   6.8896(2)
_cell_volume                     134.593(5)
_refine_ls_R_factor_all          0.03878414
_cod_data_source_file            mid-T_330C_final_v5_encifed.CIF
_cod_data_source_block           mid-T_phase
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Sb2.00 Ag2.00 Mg2.00'
_cod_database_code               1543080
Abinitio determination of crystal structures of the thermoelectric material MgAgSb
Kirkham, Melanie J.; dos Santos, Antonio M.; Rawn, Claudia J.; Lara-Curzio, Edgar; Sharp, Jeff W.; Thompson, Alan J.; Physical Review B 85 (2012) 144120–; doi:

data_1543081
_publ_contact_author_address
'Oak Ridge National Laboratory, Oak Ridge, TN 37831 USA'
_publ_contact_author_email       kirkhammj@ornl.gov
_publ_contact_author_name        'Melanie J. Kirkham'
_publ_section_title
;
 Abinitio determination of crystal structures of the thermoelectric
 material MgAgSb
;
_journal_name_full               'Physical Review B'
_journal_page_first              144120
_journal_volume                  85
_journal_year                    2012
_chemical_formula_sum            'Ag16 Mg16 Sb16'
_chemical_formula_weight         253.935
_space_group_IT_number           120
_symmetry_Int_Tables_number      120
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_audit_creation_date             '12/9/2011 5:18:18 PM'
_audit_creation_method           'Generated by HighScore Plus 3.0.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1761(4)
_cell_length_b                   9.1761(4)
_cell_length_c                   12.6960(7)
_cell_volume                     1069.01(9)
_refine_ls_R_factor_all          0.02099703
_cod_data_source_file            low-T_25C_final_v5_encifed.CIF
_cod_data_source_block           low-T_half-clean
_cod_original_formula_sum        'Ag16.00 Mg16.00 Sb16.00'
_cod_database_code               1543081
Sulfhydrylbystrite, Na5K2Ca(Al6Si6O24)(S5)(SH), a new cancrinite-group mineral with unusual extra-framework anions
Anatoly Sapozhnikov; Ekaterina Kaneva; Ludmila Suvorova; Valery Levitsky; Larisa Ivanova; To be published in Mineralogical Magazine  () –; doi:

data_3000055
_publ_section_title
;
 Sulfhydrylbystrite, Na5K2Ca(Al6Si6O24)(S5)(SH), a new cancrinite-group
 mineral with unusual extra-framework anions
;
_journal_name_full               'To be published in Mineralogical Magazine'
_chemical_formula_sum            'Al6 Ca0.92 K1.99 Na5.1 O24 S5.54 Si6'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.9567(6)
_cell_length_b                   12.9567(6)
_cell_length_c                   10.7711(5)
_cell_measurement_temperature    293
_cell_volume                     1565.96(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0678
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_all         0.0400
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0307
_cod_database_code               3000055
_cod_hold_until_date             2016-09-12
Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
Winiarski, M.J.; Wiendlocha, B.; Sternik, M.; Wisniewski, P.; O Brien, J.R.; Kaczorowski, D.; Klimczuk, T.; Physical Review B 93 (2016) 134507–134507; doi:10.1103/PhysRevB.93.134507

data_1543137
_publ_section_title
;
 Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y)
 intermetallic cage compounds
;
_journal_coden_ASTM              PRBMDO
_journal_name_full               'Physical Review B'
_journal_page_first              134507
_journal_page_last               134507
_journal_paper_doi               10.1103/PhysRevB.93.134507
_journal_volume                  93
_journal_year                    2016
_chemical_formula_structural     'Sc V2 Al20'
_chemical_formula_sum            'Al20 Sc V2'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4978(1)
_cell_length_b                   14.4978(1)
_cell_length_c                   14.4978(1)
_cell_volume                     3047.24(4)
_refine_ls_R_factor_all          0.1232
_cod_data_source_file            ScV2Al20.cif
_cod_data_source_block           ScV2Al20
_cod_depositor_comments          'Corrected label of Al(96 g)'
_cod_original_cell_volume        3047.231
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1d'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1543137
Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
Winiarski, M.J.; Wiendlocha, B.; Sternik, M.; Wisniewski, P.; O Brien, J.R.; Kaczorowski, D.; Klimczuk, T.; Physical Review B 93 (2016) 134507–134507; doi:10.1103/PhysRevB.93.134507

data_1543138
_publ_section_title
;
 Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y)
 intermetallic cage compounds
;
_journal_coden_ASTM              PRBMDO
_journal_name_full               'Physical Review B'
_journal_page_first              134507
_journal_page_last               134507
_journal_paper_doi               10.1103/PhysRevB.93.134507
_journal_volume                  93
_journal_year                    2016
_chemical_formula_structural     'Y V2 Al20'
_chemical_formula_sum            'Al20 V2 Y'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5378(1)
_cell_length_b                   14.5378(1)
_cell_length_c                   14.5378(1)
_cell_volume                     3072.53(4)
_refine_ls_R_factor_all          0.0903
_cod_data_source_file            YV2Al20.cif
_cod_data_source_block           YV2Al20
_cod_original_cell_volume        3072.523
_cod_original_formula_sum        'Al20 Y V2'
_cod_database_code               1543138
Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
Winiarski, M.J.; Wiendlocha, B.; Sternik, M.; Wisniewski, P.; O Brien, J.R.; Kaczorowski, D.; Klimczuk, T.; Physical Review B 93 (2016) 134507–134507; doi:10.1103/PhysRevB.93.134507

data_1543139
_publ_section_title
;
 Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y)
 intermetallic cage compounds
;
_journal_coden_ASTM              PRBMDO
_journal_name_full               'Physical Review B'
_journal_page_first              134507
_journal_page_last               134507
_journal_paper_doi               10.1103/PhysRevB.93.134507
_journal_volume                  93
_journal_year                    2016
_chemical_formula_structural     'La V2 Al20'
_chemical_formula_sum            'Al20 La V2'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6219(5)
_cell_length_b                   14.6219(5)
_cell_length_c                   14.6219(5)
_cell_volume                     3126.16(19)
_refine_ls_R_factor_all          0.0793
_cod_data_source_file            LaV2Al20.cif
_cod_data_source_block           LaV2Al20
_cod_original_cell_volume        3126.162
_cod_database_code               1543139
Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
Winiarski, M.J.; Wiendlocha, B.; Sternik, M.; Wisniewski, P.; O Brien, J.R.; Kaczorowski, D.; Klimczuk, T.; Physical Review B 93 (2016) 134507–134507; doi:10.1103/PhysRevB.93.134507

data_1543140
_publ_section_title
;
 Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y)
 intermetallic cage compounds
;
_journal_coden_ASTM              PRBMDO
_journal_name_full               'Physical Review B'
_journal_page_first              134507
_journal_page_last               134507
_journal_paper_doi               10.1103/PhysRevB.93.134507
_journal_volume                  93
_journal_year                    2016
_chemical_formula_structural     'Lu V2 Al20'
_chemical_formula_sum            'Al20 Lu V2'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5130(1)
_cell_length_b                   14.5130(1)
_cell_length_c                   14.5130(1)
_cell_volume                     3056.83(4)
_refine_ls_R_factor_all          0.0614
_cod_data_source_file            LuV2Al20.cif
_cod_data_source_block           LuV2Al20
_cod_original_cell_volume        3056.832
_cod_database_code               1543140
The structure and in situ synthesis investigation of isomorphic mononuclear molecular metal phenylphosphonates.
Wilke, Manuel; Buzanich, Ana Guilherme; Reinholz, Uwe; Rademann, Klaus; Emmerling, Franziska; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9460–9467; doi:10.1039/c6dt00787b

data_7039145
_publ_section_title
;
 The structure and in situ synthesis investigation of isomorphic
 mononuclear molecular metal phenylphosphonates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9460
_journal_page_last               9467
_journal_paper_doi               10.1039/c6dt00787b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C24 H30 Co O14 P4'
_chemical_formula_sum            'C24 H30 Co O14 P4'
_chemical_formula_weight         725.32
_chemical_name_common            'Cobalt(II)-tetraphenylphosphonate dihydrate'
_chemical_name_mineral           CoPhP4
_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_update_record
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.772(3)
_cell_angle_beta                 99.124(5)
_cell_angle_gamma                97.924(5)
_cell_formula_units_Z            1
_cell_length_a                   16.0807(8)
_cell_length_b                   7.6539(3)
_cell_length_c                   6.1377(2)
_cell_measurement_temperature    293
_cell_volume                     737.67(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'MS-Powder beamline PSI'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       6.04
_pd_proc_number_of_points        21236
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_R_I_factor            2.63
_cod_data_source_file            c6dt00787b2.cif
_cod_data_source_block           CoPhP4
_cod_depositor_comments
'Adding full bibliography for 7039145--7039147.cif.'
_cod_original_cell_volume        737.67(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039145
The structure and in situ synthesis investigation of isomorphic mononuclear molecular metal phenylphosphonates.
Wilke, Manuel; Buzanich, Ana Guilherme; Reinholz, Uwe; Rademann, Klaus; Emmerling, Franziska; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9460–9467; doi:10.1039/c6dt00787b

data_7039146
_publ_section_title
;
 The structure and in situ synthesis investigation of isomorphic
 mononuclear molecular metal phenylphosphonates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9460
_journal_page_last               9467
_journal_paper_doi               10.1039/c6dt00787b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C24 H30 Mn O14 P4'
_chemical_formula_sum            'C24 H30 Mn O14 P4'
_chemical_formula_weight         721.32
_chemical_name_common
'Manganese(II)-tetraphenylphosphonate dihydrate'
_chemical_name_mineral           MnPhP4
_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_update_record
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.4505(6)
_cell_angle_beta                 98.9409(10)
_cell_angle_gamma                97.7730(12)
_cell_formula_units_Z            1
_cell_length_a                   16.14748(18)
_cell_length_b                   7.72418(7)
_cell_length_c                   6.15472(6)
_cell_measurement_temperature    293
_cell_volume                     750.516(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'MS-Powder beamline PSI'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       7.46
_pd_proc_number_of_points        21236
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   2.83
_refine_ls_R_I_factor            0.38
_cod_data_source_file            c6dt00787b2.cif
_cod_data_source_block           MnPhP4
_cod_depositor_comments
'Adding full bibliography for 7039145--7039147.cif.'
_cod_original_cell_volume        750.516(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039146
The structure and in situ synthesis investigation of isomorphic mononuclear molecular metal phenylphosphonates.
Wilke, Manuel; Buzanich, Ana Guilherme; Reinholz, Uwe; Rademann, Klaus; Emmerling, Franziska; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9460–9467; doi:10.1039/c6dt00787b

data_7039147
_publ_section_title
;
 The structure and in situ synthesis investigation of isomorphic
 mononuclear molecular metal phenylphosphonates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9460
_journal_page_last               9467
_journal_paper_doi               10.1039/c6dt00787b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'mechanochemical synthesis'
_chemical_formula_moiety         'C24 H30 Ni O14 P4'
_chemical_formula_sum            'C24 H30 Ni O14 P4'
_chemical_formula_weight         725.08
_chemical_name_common            'Nickel(II)-tetraphenylphosphonate dihydrate'
_chemical_name_mineral           NiPhP4
_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_update_record
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.768(3)
_cell_angle_beta                 99.084(5)
_cell_angle_gamma                98.186(6)
_cell_formula_units_Z            1
_cell_length_a                   16.0587(9)
_cell_length_b                   7.6306(4)
_cell_length_c                   6.1169(3)
_cell_measurement_temperature    293
_cell_volume                     731.52(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       6.00
_pd_proc_number_of_points        21236
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   6.90
_refine_ls_R_I_factor            2.961
_cod_data_source_file            c6dt00787b2.cif
_cod_data_source_block           NiPhP4
_cod_depositor_comments
'Adding full bibliography for 7039145--7039147.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039147