LMucko/crystallography-open-database huggingface dataset:
Structural and magnetic study of PrMn_(1-x)Fe_xO_3 compounds
Mihalik M., Jaglicic Z., Fitta M., Kavecansky V., Csach K., Budziak A., Briancin J., Zentkova M., Mihalik M.; Journal of Alloys and Compounds 687 (2016) 652–661; doi:10.1016/j.jallcom.2016.06.177

data_1562028
_publ_author_name
'Mihalik M., Jaglicic Z., Fitta M., Kavecansky V., Csach K., Budziak A., Briancin J., Zentkova M., Mihalik M.'
_publ_contact_author_address
'Institute of Experimental Physics SAS, Watsonova 44, Kosice, Slovakia'
_publ_contact_author_name        'Matus Mihalik'
_publ_section_title
;
 Structural and magnetic study of PrMn_(1-x)Fe_xO_3 compounds
;
_journal_coden_ASTM              JALCOM
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              652
_journal_page_last               661
_journal_paper_doi               10.1016/j.jallcom.2016.06.177
_journal_volume                  687
_journal_year                    2016
_chemical_formula_sum            'Mn O3 Pr'
_chemical_formula_weight         243.85
_chemical_name_common            PrMnO3
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.5920(10)
_cell_length_b                   7.8818(10)
_cell_length_c                   5.5627(10)
_cell_measurement_temperature    1273
_cell_measurement_theta_max      90
_cell_measurement_theta_min      15
_cell_volume                     245.18(7)
_diffrn_ambient_temperature      1273
_diffrn_measured_fraction_theta_full 0.5
_diffrn_measurement_device_type  'Ultima IV (Rigaku)'
_diffrn_measurement_method       \q/2'\q
_diffrn_radiation_detector       D/TEX
_diffrn_radiation_source         'X-ray tube'
_diffrn_reflns_number            123
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.606
_exptl_crystal_description       powder
_geom_angle                      92.421(2)
_geom_angle_atom_site_label_1    O1
_geom_angle_atom_site_label_2    Mn1
_geom_angle_atom_site_label_3    O2
_geom_bond_atom_site_label_1     O1
_geom_bond_atom_site_label_2     Mn1
_geom_bond_distance              1.9930(3)
_refine_ls_goodness_of_fit_all   6.906
_refine_ls_R_I_factor            0.131
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            prmno3-1000c2_1.cif
_cod_data_source_block           1000C
_cod_database_code               1562028
_exptl_atmosphere                air
Structural and magnetic study of PrMn_(1-x)Fe_xO_3 compounds
Mihalik M., Jaglicic Z., Fitta M., Kavecansky V., Csach K., Budziak A., Briancin J., Zentkova M., Mihalik M.; Journal of Alloys and Compounds 687 (2016) 652–661; doi:10.1016/j.jallcom.2016.06.177

data_1562029
_publ_author_name
'Mihalik M., Jaglicic Z., Fitta M., Kavecansky V., Csach K., Budziak A., Briancin J., Zentkova M., Mihalik M.'
_publ_contact_author_address
'Institute of Experimental Physics SAS, Watsonova 44, Kosice, Slovakia'
_publ_contact_author_name        'Matus Mihalik'
_publ_section_title
;
 Structural and magnetic study of PrMn_(1-x)Fe_xO_3 compounds
;
_journal_coden_ASTM              JALCOM
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              652
_journal_page_last               661
_journal_paper_doi               10.1016/j.jallcom.2016.06.177
_journal_volume                  687
_journal_year                    2016
_chemical_formula_sum            'Mn O3 Pr'
_chemical_formula_weight         243.85
_chemical_name_common            PrMnO3
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.8276(10)
_cell_length_b                   7.5986(10)
_cell_length_c                   5.4589(10)
_cell_measurement_temperature    373
_cell_measurement_theta_max      90
_cell_measurement_theta_min      15
_cell_volume                     241.73(7)
_diffrn_ambient_temperature      373
_diffrn_measured_fraction_theta_full 0.5
_diffrn_measurement_device_type  'Ultima IV (Rigaku)'
_diffrn_measurement_method       \q/2'\q
_diffrn_radiation_detector       D/TEX
_diffrn_radiation_source         'X-ray tube'
_diffrn_reflns_number            120
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.701
_exptl_crystal_description       powder
_geom_angle                      89.413(4)
_geom_angle_atom_site_label_1    O1
_geom_angle_atom_site_label_2    Mn1
_geom_angle_atom_site_label_3    O2
_geom_bond_atom_site_label_1     O1
_geom_bond_atom_site_label_2     Mn1
_geom_bond_distance              1.9187(3)
_refine_ls_goodness_of_fit_all   7.937
_refine_ls_R_I_factor            0.131
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            prmno3_100_1.cif
_cod_data_source_block           1000C
_cod_database_code               1562029
_exptl_atmosphere                air
Structural characterization of a new vacancy ordered perovskite modification found for Ba3Fe3O7F (BaFeO2.333F0.333): Towards understanding of vacancy ordering for different perovskite-type ferrites
Clemens, Oliver; Journal of Solid State Chemistry 225 (2015) 261–270; doi:10.1016/j.jssc.2014.12.027

data_1562033
_publ_section_title
;
 Structural characterization of a new vacancy ordered perovskite
 modification found for Ba3Fe3O7F (BaFeO2.333F0.333): Towards
 understanding of vacancy ordering for different perovskite-type ferrites
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              261
_journal_page_last               270
_journal_paper_doi               10.1016/j.jssc.2014.12.027
_journal_volume                  225
_journal_year                    2015
_chemical_formula_iupac          'Ba3 Fe3 O7 F1'
_chemical_formula_sum            'Ba3 F Fe3 O7'
_chemical_formula_weight         710.5102032
_chemical_name_mineral           'barium iron oxide fluoride'
_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           tetragonal
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.107(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1059(1)
_cell_length_b                   5.7094(1)
_cell_length_c                   6.9770(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      65
_cell_measurement_theta_min      2.5
_cell_volume                     401.972(10)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54176
_pd_proc_ls_prof_R_factor        0.148
_pd_proc_ls_prof_wR_factor       0.168
_refine_ls_R_I_factor            0.055
_cod_data_source_file            JSSC-2015-225-261.cif
_cod_data_source_block           Ba3Fe3O7F
_cod_original_cell_volume        402.0
_cod_original_sg_symbol_Hall     -P_2yb
_cod_original_formula_sum        'Ba3 F1 Fe3 O7'
_cod_database_code               1562033
Crystal structure and ion conductivity of a new mixed-anion phosphate LiMg3(PO4)P2O7
Kim, Sung-Chul; Lee, Mi-Sun; Kang, Jinyeong; Kim, Young-Il; Kim, Seung-Joo; Journal of Solid State Chemistry 225 (2015) 335–339; doi:10.1016/j.jssc.2015.01.011

data_1562045
_publ_section_title
;
 Crystal structure and ion conductivity of a new mixed-anion phosphate
 LiMg3(PO4)P2O7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              335
_journal_page_last               339
_journal_paper_doi               10.1016/j.jssc.2015.01.011
_journal_volume                  225
_journal_year                    2015
_chemical_formula_iupac          'Li Mg3 P3 O11'
_chemical_formula_moiety         'Mg3 O11 P3, Li'
_chemical_formula_sum            'Li Mg3 O11 P3'
_chemical_formula_weight         348.78
_chemical_name_common            'Li Mg3 (P O4) P2 O7'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.03867(8)
_cell_length_b                   10.60721(8)
_cell_length_c                   8.30654(7)
_cell_measurement_temperature    298
_cell_volume                     796.390(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'APS 11-BM Beamline'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  'Double-crystal Si(111)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.413077
_diffrn_source                   'Synchrotron X-ray'
_exptl_crystal_density_diffrn    2.909
_pd_char_colour                  gray
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        25.71400
_pd_meas_2theta_range_min        0.51000
_pd_meas_number_of_points        12603
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        25.7152
_pd_proc_2theta_range_min        0.5112
_pd_proc_ls_prof_R_factor        4.6063
_pd_proc_ls_prof_wR_expected     4.4895
_pd_proc_ls_prof_wR_factor       5.8410
_pd_proc_wavelength              0.413077
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.3010
_refine_ls_number_parameters     64
_refine_ls_number_reflns         566
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.5534
_refine_ls_shift/su_max          0.001
_cod_data_source_file            JSSC-2015-225-335.cif
_cod_data_source_block           1
_cod_original_cell_volume        796.390(12)
_cod_database_code               1562045
_pd_proc_ls_prof_cr_factor       14.1549
_pd_proc_ls_prof_cwr_factor      13.0227
_pd_proc_ls_prof_cwr_expected    10.0095
_pd_proc_ls_prof_chi2            1.6927
_pd_proc_ls_prof_echi2           1.6891
Structure of β-AgGaO2; ternary I‒III‒VI2 oxide semiconductor with a wurtzite-derived structure
Nagatani, Hiraku; Suzuki, Issei; Kita, Masao; Tanaka, Masahiko; Katsuya, Yoshio; Sakata, Osami; Omata, Takahisa; Journal of Solid State Chemistry 222 (2015) 66–70; doi:10.1016/j.jssc.2014.11.012

data_1562113
_publ_section_title
;
 Structure of \b-AgGaO2; ternary I--III--VI2 oxide semiconductor with a
 wurtzite-derived structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              66
_journal_page_last               70
_journal_paper_doi               10.1016/j.jssc.2014.11.012
_journal_volume                  222
_journal_year                    2015
_chemical_formula_moiety         'Ag Ga O2'
_chemical_formula_sum            'Ag Ga O2'
_chemical_formula_weight         209.59
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.56175(1)
_cell_length_b                   7.14749(1)
_cell_length_c                   5.46875(1)
_cell_measurement_temperature    293
_cell_volume                     217.3968(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.65273
_cod_data_source_file            JSSC-2015-222-66.cif
_cod_data_source_block           b-AgGaO2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (12 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (8 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        217.397(4)
_cod_original_sg_symbol_Hall     P_2c_-2n
_cod_database_code               1562113
Nuclear and magnetic supercells in the multiferroic candidate: Pb3TeMn3P2O14
Silverstein, Harlyn J.; Huq, Ashfia; Lee, Minseong; Choi, Eun Sang; Zhou, Haidong; Wiebe, Christopher R.; Journal of Solid State Chemistry 221 (2015) 216–223; doi:10.1016/j.jssc.2014.10.007

data_1562155
_publ_section_title
;
 Nuclear and magnetic supercells in the multiferroic candidate:
 Pb3TeMn3P2O14
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              216
_journal_page_last               223
_journal_paper_doi               10.1016/j.jssc.2014.10.007
_journal_volume                  221
_journal_year                    2015
_chemical_formula_sum            'Mn3 O14 P2 Pb3 Te'
_chemical_formula_weight         1199.95
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   22.43472(13)
_cell_length_b                   22.43472(13)
_cell_length_c                   5.33154(4)
_cell_measurement_temperature    293
_cell_volume                     2323.94(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        49.99500
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49496
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        49.9937
_pd_proc_2theta_range_min        0.4987
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.5983
_pd_proc_ls_prof_wR_expected     6.5054
_pd_proc_ls_prof_wR_factor       10.2549
_pd_proc_wavelength              0.413961
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     213
_refine_ls_number_reflns         13985
_refine_ls_number_restraints     64
_refine_ls_R_I_factor            3.4011
_cod_data_source_file            JSSC-2015-221-216.cif
_cod_data_source_block           Pb3TeMn3P2O14
_cod_database_code               1562155
_pd_proc_ls_prof_cr_factor       11.7007
_pd_proc_ls_prof_cwr_factor      14.0489
_pd_proc_ls_prof_cwr_expected    8.9122
_pd_proc_ls_prof_chi2            2.4850
_pd_proc_ls_prof_echi2           2.4855
Structure and Microwave Dielectric Properties of Gillespite-Type ACuSi<sub>4</sub>O<sub>10</sub> (A = Ca, Sr, Ba) Ceramics and Quantitative Prediction of the <i>Q</i> ×<i>f</i> Value via Machine Learning.
Qin, Jincheng; Liu, Zhifu; Ma, Mingsheng; Liu, Feng; Qi, Ze-Ming; Li, Yongxiang; ACS applied materials & interfaces 13 (2021) 17817–17826; doi:10.1021/acsami.1c01909

data_4518652
_publ_section_title
;
 Structure and Microwave Dielectric Properties of Gillespite-Type
 ACuSi<sub>4</sub>O<sub>10</sub> (A = Ca, Sr, Ba) Ceramics and
 Quantitative Prediction of the <i>Q</i> \\times <i>f</i> Value via
 Machine Learning.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              17817
_journal_page_last               17826
_journal_paper_doi               10.1021/acsami.1c01909
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'Ca0.2 Cu O10 Si4 Sr0.8'
_chemical_formula_weight         413.99
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_date             2020-01-06T10:28
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T10:28  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.35482(14)
_cell_length_b                   7.35482
_cell_length_c                   15.5119(4)
_cell_measurement_temperature    298
_cell_volume                     839.09(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.2Sr0.8)CuSi4O10
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         1.01
_cod_data_source_file            (Ca0.2Sr0.8)CuSi4O10.cif
_cod_data_source_block           (Ca0.2Sr0.8)CuSi4O10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (166 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (49 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        839.09(5)
_cod_original_formula_sum        'Ca0.20 Cu O10 Si4 Sr0.80'
_cod_database_code               4518652
Structure and Microwave Dielectric Properties of Gillespite-Type ACuSi<sub>4</sub>O<sub>10</sub> (A = Ca, Sr, Ba) Ceramics and Quantitative Prediction of the <i>Q</i> ×<i>f</i> Value via Machine Learning.
Qin, Jincheng; Liu, Zhifu; Ma, Mingsheng; Liu, Feng; Qi, Ze-Ming; Li, Yongxiang; ACS applied materials & interfaces 13 (2021) 17817–17826; doi:10.1021/acsami.1c01909

data_4518653
_publ_section_title
;
 Structure and Microwave Dielectric Properties of Gillespite-Type
 ACuSi<sub>4</sub>O<sub>10</sub> (A = Ca, Sr, Ba) Ceramics and
 Quantitative Prediction of the <i>Q</i> \\times <i>f</i> Value via
 Machine Learning.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              17817
_journal_page_last               17826
_journal_paper_doi               10.1021/acsami.1c01909
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'Ca0.4 Cu O10 Si4 Sr0.6'
_chemical_formula_weight         404.48
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_date             2020-01-06T10:47
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T10:47  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.3350(7)
_cell_length_b                   7.335
_cell_length_c                   15.4083(15)
_cell_measurement_temperature    298
_cell_volume                     829.00(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.4Sr0.6)CuSi4O10
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.85
_cod_data_source_file            (Ca0.4Sr0.6)CuSi4O10.cif
_cod_data_source_block           (Ca0.4Sr0.6)CuSi4O10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (166 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (49 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        829.00(25)
_cod_original_formula_sum        'Ca0.40 Cu O10 Si4 Sr0.60'
_cod_database_code               4518653