LMucko/crystallography-open-database huggingface dataset:
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574837
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     Na2IBr
_chemical_formula_sum            'Br2 I2 Na4'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                55.48903608
_cell_angle_beta                 90.00000607
_cell_angle_gamma                90.00000800
_cell_formula_units_Z            2
_cell_length_a                   4.46487017
_cell_length_b                   7.61023860
_cell_length_c                   8.82779691
_cell_volume                     247.170
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na2IBr_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        247.17015419
_cod_original_formula_sum        'Na4 I2 Br2'
_cod_database_code               1574837
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574838
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     NaNO2
_chemical_formula_sum            'N4 Na4 O8'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99432851
_cell_angle_beta                 90.00794736
_cell_angle_gamma                89.99507794
_cell_formula_units_Z            4
_cell_length_a                   4.53892396
_cell_length_b                   4.53928693
_cell_length_c                   10.61694621
_cell_volume                     218.746
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           NaNO2
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        218.74601617
_cod_original_formula_sum        'Na4 N4 O8'
_cod_database_code               1574838
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574839
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     Li3Br2Cl
_chemical_formula_sum            'Br8 Cl4 Li12'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00002501
_cell_angle_beta                 90.00000716
_cell_angle_gamma                90.00001850
_cell_formula_units_Z            4
_cell_length_a                   6.36230533
_cell_length_b                   6.69681090
_cell_length_c                   11.13929413
_cell_volume                     474.614
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Li3Br2Cl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        474.61363944
_cod_original_formula_sum        'Li12 Br8 Cl4'
_cod_database_code               1574839
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574840
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiBeBr3
_chemical_formula_sum            'Be4 Br12 Li4'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99529172
_cell_angle_beta                 89.92275282
_cell_angle_gamma                90.00298534
_cell_formula_units_Z            4
_cell_length_a                   7.36349178
_cell_length_b                   11.45486469
_cell_length_c                   6.34158533
_cell_volume                     534.898
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           LiBeBr3
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        534.89829449
_cod_original_formula_sum        'Li4 Be4 Br12'
_cod_database_code               1574840
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574841
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     NaIO3
_chemical_formula_sum            'I2 Na2 O6'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.29504169
_cell_angle_beta                 90.03713578
_cell_angle_gamma                106.45602786
_cell_formula_units_Z            2
_cell_length_a                   4.69207514
_cell_length_b                   5.91256374
_cell_length_c                   7.44017721
_cell_volume                     197.949
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           NaIO3
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        197.94877657
_cod_original_formula_sum        'Na2 I2 O6'
_cod_database_code               1574841
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574842
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     KBr
_chemical_formula_sum            'Br4 K4'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99999975
_cell_angle_beta                 89.99997314
_cell_angle_gamma                89.99996671
_cell_formula_units_Z            4
_cell_length_a                   7.97653216
_cell_length_b                   4.63198529
_cell_length_c                   8.22376751
_cell_volume                     303.845
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KBr_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        303.84501508
_cod_original_formula_sum        'K4 Br4'
_cod_database_code               1574842
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574843
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     Li2ICl
_chemical_formula_sum            'Cl4 I4 Li8'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00005667
_cell_angle_beta                 90.00001116
_cell_angle_gamma                89.99998838
_cell_formula_units_Z            4
_cell_length_a                   7.00922312
_cell_length_b                   8.16071716
_cell_length_c                   7.52055807
_cell_volume                     430.178
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Li2ICl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        430.17808352
_cod_original_formula_sum        'Li8 I4 Cl4'
_cod_database_code               1574843
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574844
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     K3S10I3
_chemical_formula_sum            'I6 K6 S20'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.80754275
_cell_angle_beta                 96.84803758
_cell_angle_gamma                83.13926581
_cell_formula_units_Z            2
_cell_length_a                   10.55502040
_cell_length_b                   10.54925829
_cell_length_c                   10.53309387
_cell_volume                     1149.641
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           K3S10I3
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        1149.64110564
_cod_original_formula_sum        'K6 S20 I6'
_cod_database_code               1574844
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574845
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     Li3CBr2
_chemical_formula_sum            'C4 Br8 Li12'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                77.29522528
_cell_angle_beta                 90.00549479
_cell_angle_gamma                89.99848115
_cell_formula_units_Z            4
_cell_length_a                   7.37088716
_cell_length_b                   11.27904563
_cell_length_c                   5.91404848
_cell_volume                     479.636
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Li3CBr2
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        479.63568709
_cod_original_formula_sum        'Li12 C4 Br8'
_cod_database_code               1574845
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574846
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     KI2Cl3
_chemical_formula_sum            'Cl6 I4 K2'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.82967626
_cell_angle_beta                 89.97974783
_cell_angle_gamma                89.99151191
_cell_formula_units_Z            2
_cell_length_a                   5.69131825
_cell_length_b                   7.80534201
_cell_length_c                   13.60531471
_cell_volume                     604.382
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KI2Cl3
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        604.38190101
_cod_original_formula_sum        'K2 I4 Cl6'
_cod_database_code               1574846
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574847
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Br8 Li8'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99997663
_cell_angle_beta                 90.00007064
_cell_angle_gamma                89.99996284
_cell_formula_units_Z            8
_cell_length_a                   10.03026185
_cell_length_b                   10.03027612
_cell_length_c                   4.23379761
_cell_volume                     425.947
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiBr
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        425.94669541
_cod_original_formula_sum        'Li8 Br8'
_cod_database_code               1574847
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574848
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Br8 Na8'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00030469
_cell_angle_beta                 89.99922312
_cell_angle_gamma                90.00000297
_cell_formula_units_Z            8
_cell_length_a                   8.36834834
_cell_length_b                   7.27874099
_cell_length_c                   7.22267546
_cell_volume                     439.941
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           NaBr
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        439.94067490
_cod_original_formula_sum        'Na8 Br8'
_cod_database_code               1574848
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574849
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     NaI
_chemical_formula_sum            'I6 Na6'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99999500
_cell_angle_beta                 89.99998641
_cell_angle_gamma                120.01955812
_cell_formula_units_Z            6
_cell_length_a                   8.93135060
_cell_length_b                   8.93269682
_cell_length_c                   7.96215760
_cell_volume                     550.016
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           NaI
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        550.01623460
_cod_original_formula_sum        'Na6 I6'
_cod_database_code               1574849
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574850
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiI
_chemical_formula_sum            'I18 Li18'
_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'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.96935812
_cell_angle_beta                 90.03227694
_cell_angle_gamma                119.99823360
_cell_formula_units_Z            18
_cell_length_a                   12.45818650
_cell_length_b                   12.45766276
_cell_length_c                   8.72897931
_cell_volume                     1173.257
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiI
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
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_cod_database_code               1574850