LMucko/crystallography-open-database huggingface dataset:
Local structure elucidation of tungsten- substituted vanadium dioxide (V1-xWxO2)
Wilson, Catrina E.; Gibson, Amanda E.; Cuillier, Paul M.; Li, Cheng-Han; Crosby, Patrice H.N.; Trigg, Edward B.; Najmr, Stan; Murray, Christopher B.; Jinschek, Joerg R.; Doan-Nguyen, Vicky; Scientific Reports 12 (2022) 14767–; doi:

data_3000384
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Cr0.06 O4 V1.94'
_chemical_formula_weight         165.94
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.9246
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.064784
_cell_length_b                   5.791293
_cell_length_c                   4.526692
_cell_volume                     237.503
_exptl_crystal_density_diffrn    4.6409
_pd_phase_name                   C2/m
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            Cr0p03V0p97O2_MW_AG77_C2overm_01_11p492.cif
_cod_data_source_block           C2/m
_cod_depositor_comments
'Releasing structure 3000384 into public domain as published material.'
_cod_database_code               3000384
Hiroki Sawaguri; Nobuyuki Gokon; Kosuke Hayashi; Yoshikazu Iwamura; Daichi Yasuhara; To be published  () –; doi:

data_3000385
_journal_name_full               'To be published'
_chemical_formula_sum            'Al0.1 La0.7 Mn0.9 O3 Sr0.3'
_chemical_name_common
'Lanthanum strontium alumomanganate(III,IV) (refined)'
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.4784
_cell_length_b                   5.4784
_cell_length_c                   13.4848
_cell_volume                     350.496
_cod_database_code               3000385
_cod_hold_until_date             2022-10-01
Hiroki Sawaguri; Nobuyuki Gokon; Kosuke Hayashi; Yoshikazu Iwamura; Daichi Yasuhara; To be published  () –; doi:

data_3000386
_journal_name_full               'To be published'
_chemical_formula_sum            'La0.7 Mg0.1 Mn0.9 O3 Sr0.3'
_chemical_name_common
'Lanthanum strontium manganese magnesium oxide (0.7/0.3/0.9/0.1/3)'
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.4997
_cell_length_b                   5.4997
_cell_length_c                   13.3453
_cell_volume                     349.572
_cod_database_code               3000386
_cod_hold_until_date             2022-10-01
Hiroki Sawaguri; Nobuyuki Gokon; Kosuke Hayashi; Yoshikazu Iwamura; Daichi Yasuhara; To be published  () –; doi:

data_3000387
_journal_name_full               'To be published'
_chemical_formula_sum            'Fe0.1 La0.7 Mn0.9 O3 Sr0.3'
_chemical_name_common
'Lanthanum strontium manganese iron oxide (0.7/0.3/0.9/0.1/3)'
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.5141
_cell_length_b                   5.5141
_cell_length_c                   13.3705
_cell_volume                     352.069
_cod_database_code               3000387
_cod_hold_until_date             2022-10-01
Hiroki Sawaguri; Nobuyuki Gokon; Kosuke Hayashi; Yoshikazu Iwamura; Daichi Yasuhara; To be published  () –; doi:

data_3000388
_journal_name_full               'To be published'
_chemical_formula_sum            'Cu0.1 La0.7 Mn0.9 O3 Sr0.3'
_chemical_name_common
'Lanthanum strontium manganese copper oxide (0.7/0.3/0.9/0.1/3)'
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.5028
_cell_length_b                   5.5028
_cell_length_c                   13.3429
_cell_volume                     349.904
_cod_database_code               3000388
_cod_hold_until_date             2022-10-01
Hiroki Sawaguri; Nobuyuki Gokon; Kosuke Hayashi; Yoshikazu Iwamura; Daichi Yasuhara; To be published  () –; doi:

data_3000389
_journal_name_full               'To be published'
_chemical_formula_sum            'Cr0.1 La0.7 Mn0.9 O3 Sr0.3'
_chemical_name_common
'Lanthanum strontium manganese chromium oxide (0.7/0.3/0.9/0.1/3)'
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.5073
_cell_length_b                   5.5073
_cell_length_c                   13.3559
_cell_volume                     350.818
_cod_database_code               3000389
_cod_hold_until_date             2022-10-01
Detailed total scattering analysis of disorder in ZIF-8
Metz, Peter C.; Purdy, Stephen C.; Ryder, Matthew R.; Ganesan, Arvind; Nair, Sankar; Page, Katharine; Journal of Applied Crystallography 54 (2021) 759–767; doi:10.1107/S1600576721002843

data_2300691
_publ_section_title
;
 Detailed total scattering analysis of disorder in ZIF-8
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              759
_journal_page_last               767
_journal_paper_doi               10.1107/S1600576721002843
_journal_volume                  54
_journal_year                    2021
_chemical_formula_structural     Zn3H30C24(N3O)4
_chemical_formula_sum            'C48 H60 N24 O8 Zn6'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   16.85000000
_cell_length_b                   16.85000000
_cell_length_c                   8.42500000
_cell_volume                     2392.047
_cod_data_source_file            ZIF-8_001.cif
_cod_data_source_block           Zn3H30C24(N3O)4
_cod_original_cell_volume        2392.04706250
_cod_original_formula_sum        'Zn6 H60 C48 N24 O8'
_cod_database_code               2300691
Composition-driven archetype dynamics in polyoxovanadates
Kondinski, Aleksandar; Rasmussen, Maren; Mangelsen, Sebastian; Pienack, Nicole; Simjanoski, Viktor; Näther, Christian; Stares, Daniel L.; Schalley, Christoph A.; Bensch, Wolfgang; Chemical Science  (2022) –; doi:10.1039/D2SC01004F

data_1566988
_publ_section_title
;
 Composition-driven archetype dynamics in polyoxovanadates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01004F
_journal_year                    2022
_chemical_formula_sum            'C12 As8 N12 Ni2 O45 V12'
_chemical_formula_weight         2360.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2021-12-20 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2333(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1578(5)
_cell_length_b                   11.9216(3)
_cell_length_c                   11.7372(4)
_cell_measurement_temperature    298
_cell_volume                     3226.88(15)
_diffrn_ambient_temperature      298
_diffrn_detector                 'MYTHEN II'
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.5639132
_diffrn_source_type              'SLS MS - X04SA'
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        1
_pd_proc_2theta_range_max        32
_pd_proc_2theta_range_min        1.5
_pd_proc_ls_prof_R_factor        4.03
_pd_proc_ls_prof_wR_expected     0.47
_pd_proc_ls_prof_wR_factor       5.21
_pd_spec_mounting                '0.3 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_R_I_factor            3.66
_cod_data_source_file            d2sc01004f4.cif
_cod_data_source_block           '[Ni(en)3]2[V12As8O40(H2O)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3226.85(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566988
Engineering of a kinetically driven phase of phenoxazine by surface crystallisation
Kaltenegger, Martin; Hofer, Sebastian; Resel, Roland; Werzer, Oliver; Riegler, Hans; Simbrunner, Josef; Winkler, Christian; Geerts, Yves; Liu, Jie; CrystEngComm  (2022) –; doi:10.1039/D2CE00479H

data_7245038
_publ_section_title
;
 Engineering of a kinetically driven phase of phenoxazine by surface
 crystallisation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00479H
_journal_year                    2022
_chemical_formula_moiety         'C12 H10 N O'
_chemical_formula_sum            'C12 H10 N O'
_chemical_formula_weight         184.21
_chemical_melting_point          Tetrahydrofurane
_chemical_name_systematic        Phenoxazine
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.01(12)
_cell_angle_beta                 98.48(12)
_cell_angle_gamma                93.59(21)
_cell_formula_units_Z            2
_cell_length_a                   5.88(2)
_cell_length_b                   7.98(2)
_cell_length_c                   10.60(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.5
_cell_volume                     462(2)
_computing_structure_refinement  density_functional_theory
_computing_structure_solution    molecular_dynamics
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       GIXD
_diffrn_radiation_type           synchrotron_radiation
_diffrn_radiation_wavelength     1.400
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.5
_diffrn_source                   NdBFe_Multipole_Wiggler
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            d2ce00479h2.cif
_cod_data_source_block           00000000
_cod_original_cell_volume        461.843
_cod_database_code               7245038
' MAPbBr3 Cubic Pm-3m'
Alonso, J. A.; To be published in Scientific Reports  () –; doi:

data_3000390
_publ_section_title
;
 ' MAPbBr3 Cubic Pm-3m'
;
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'C H6 Br3 N Pb'
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   5.92590
_cell_length_b                   5.92590
_cell_length_c                   5.92590
_cell_volume                     208.096
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.45510
_cod_database_code               3000390
_cod_hold_until_date             2022-11-14
Cametti, Georgia; Roos, Diana; Prieur, Damien; Scheinost, Andreas; Churakov, Sergey; To be published in Scientific Reports  () –; doi:

data_3000391
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'O167.88 Pb11.42 Si72'
_chemical_name_common            Pb-stellerite
_space_group_name_Hall           '-A 2a 2a'
_space_group_name_H-M_alt        'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.6684(3)
_cell_length_b                   17.8690(4)
_cell_length_c                   17.6896(4)
_cell_measurement_temperature    398(2)
_cell_volume                     4320.52(17)
_diffrn_ambient_temperature      398(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2647
_cod_database_code               3000391
_cod_hold_until_date             2022-11-20
Cametti, Georgia; Roos, Diana; Prieur, Damien; Scheinost, Andreas; Churakov, Sergey; To be published in Scientific Reports  () –; doi:

data_3000392
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'O172.26 Pb11.14 Si72'
_chemical_name_common            Pb-stellerite
_space_group_name_Hall           '-A 2y'
_space_group_name_H-M_alt        'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.977(2)
_cell_angle_gamma                90
_cell_length_a                   13.6431(3)
_cell_length_b                   17.8035(5)
_cell_length_c                   17.5725(4)
_cell_measurement_temperature    323(2)
_cell_volume                     4268.27(18)
_diffrn_ambient_temperature      323(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1019
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2498
_cod_database_code               3000392
_cod_hold_until_date             2022-11-20
Cametti, Georgia; Roos, Diana; Prieur, Damien; Scheinost, Andreas; Churakov, Sergey; To be published in Scientific Reports  () –; doi:

data_3000393
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'O153.94 Pb11.41 Si72'
_chemical_name_common            Pb-stellerite
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.6261(4)
_cell_length_b                   17.9186(5)
_cell_length_c                   17.7090(5)
_cell_measurement_temperature    673(2)
_cell_volume                     4323.8(2)
_diffrn_ambient_temperature      673(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1614
_cod_database_code               3000393
_cod_hold_until_date             2022-11-20
Cametti, Georgia; Roos, Diana; Prieur, Damien; Scheinost, Andreas; Churakov, Sergey; To be published in Scientific Reports  () –; doi:

data_3000394
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'O207.83 Pb12.33 Si72'
_chemical_name_common            Pb-stellerite
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.6119(7)
_cell_length_b                   18.1833(9)
_cell_length_c                   17.8460(10)
_cell_measurement_temperature    296(2)
_cell_volume                     4417.1(4)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1834
_cod_database_code               3000394
_cod_hold_until_date             2022-11-20
The influence of nickel substitution on the structural and gas sensing properties of sprayed ZnFe2O4 thin films
Madake, S.B.; Patil, A.R.; Pedanekar, R.S.; Narewadikar, N.A.; Thorat, J.B.; Rajpure, K.Y.; Journal of Materials Science: Materials in Electronics 33 (2022) 6273–6282; doi:10.1007/s10854-022-07802-z

data_1567173
_publ_section_title
;
 The influence of nickel substitution on the structural and gas sensing
 properties of sprayed ZnFe2O4 thin films
;
_journal_name_full
'Journal of Materials Science: Materials in Electronics'
_journal_page_first              6273
_journal_page_last               6282
_journal_paper_doi               10.1007/s10854-022-07802-z
_journal_volume                  33
_journal_year                    2022
_chemical_formula_structural     ZnFe2O4
_chemical_formula_sum            'Fe2 O4 Zn'
_chemical_formula_weight         241.0716
_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_space_group_name_Hall  '-F 4vw 2vw 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.44753
_cell_length_b                   8.44753
_cell_length_c                   8.44753
_cell_volume                     602.822
_exptl_crystal_density_diffrn    5.313
_cod_data_source_file            ZnFe2O4.cif
_cod_data_source_block           1656054338.7659-30F73B952B68CCFC
_cod_original_cell_volume        602.82
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1567173
The influence of nickel substitution on the structural and gas sensing properties of sprayed ZnFe2O4 thin films
Madake, S.B.; Patil, A.R.; Pedanekar, R.S.; Narewadikar, N.A.; Thorat, J.B.; Rajpure, K.Y.; Journal of Materials Science: Materials in Electronics 33 (2022) 6273–6282; doi:10.1007/s10854-022-07802-z

data_1567174
_publ_section_title
;
 The influence of nickel substitution on the structural and gas sensing
 properties of sprayed ZnFe2O4 thin films
;
_journal_name_full
'Journal of Materials Science: Materials in Electronics'
_journal_page_first              6273
_journal_page_last               6282
_journal_paper_doi               10.1007/s10854-022-07802-z
_journal_volume                  33
_journal_year                    2022
_chemical_formula_structural     Ni0.1Zn0.9Fe2O4
_chemical_formula_sum            'Fe2 Ni0.1 O4 Zn0.9'
_chemical_formula_weight         240.4036
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        '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                   8.44620
_cell_length_b                   8.44620
_cell_length_c                   8.44620
_cell_volume                     602.538
_cod_data_source_file            N1.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1656070428.1709-30F73B952B68CCFC.cif
_cod_depositor_comments          'Occupancies are corrected.'
_cod_original_cell_volume        602.54
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe2 Ni0.1 Zn0.9'
_cod_database_code               1567174
The influence of nickel substitution on the structural and gas sensing properties of sprayed ZnFe2O4 thin films
Madake, S.B.; Patil, A.R.; Pedanekar, R.S.; Narewadikar, N.A.; Thorat, J.B.; Rajpure, K.Y.; Journal of Materials Science: Materials in Electronics 33 (2022) 6273–6282; doi:10.1007/s10854-022-07802-z

data_1567175
_publ_section_title
;
 The influence of nickel substitution on the structural and gas sensing
 properties of sprayed ZnFe2O4 thin films
;
_journal_name_full
'Journal of Materials Science: Materials in Electronics'
_journal_page_first              6273
_journal_page_last               6282
_journal_paper_doi               10.1007/s10854-022-07802-z
_journal_volume                  33
_journal_year                    2022
_chemical_formula_structural     Ni0.2Zn0.8Fe2O4
_chemical_formula_sum            'Fe2 Ni0.2 O4 Zn0.8'
_chemical_formula_weight         239.7356
_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_space_group_name_Hall  '-F 4vw 2vw 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.44470
_cell_length_b                   8.44470
_cell_length_c                   8.44470
_cell_volume                     602.217
_exptl_crystal_density_diffrn    5.452
_cod_data_source_file            N2.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1656071440.0231-30F73B952B68CCFC.cif
_cod_original_cell_volume        602.22
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1567175