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_1574823
_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     K3I2Cl
_chemical_formula_sum            'Cl3 I6 K9'
_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                89.99970824
_cell_angle_beta                 90.00036989
_cell_angle_gamma                119.99772316
_cell_formula_units_Z            3
_cell_length_a                   8.17554987
_cell_length_b                   8.17545312
_cell_length_c                   12.92405996
_cell_volume                     748.115
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           K3I2Cl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        748.11500207
_cod_original_formula_sum        'K9 I6 Cl3'
_cod_database_code               1574823
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_1574824
_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     Li2BrCl
_chemical_formula_sum            'Br8 Cl8 Li16'
_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                90.00000051
_cell_angle_beta                 90.00000042
_cell_angle_gamma                89.99992588
_cell_formula_units_Z            8
_cell_length_a                   7.57458590
_cell_length_b                   7.47783339
_cell_length_c                   10.64749269
_cell_volume                     603.090
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Li2BrCl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        603.08986512
_cod_original_formula_sum        'Li16 Br8 Cl8'
_cod_database_code               1574824
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_1574825
_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     Li2IBr
_chemical_formula_sum            'Br4 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                89.99975518
_cell_angle_beta                 89.99975179
_cell_angle_gamma                89.99933297
_cell_formula_units_Z            4
_cell_length_a                   6.89761845
_cell_length_b                   6.89761779
_cell_length_c                   9.07397362
_cell_volume                     431.714
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Li2IBr
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        431.71367401
_cod_original_formula_sum        'Li8 I4 Br4'
_cod_database_code               1574825
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_1574826
_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     Na2LiCl5
_chemical_formula_sum            'Cl10 Li2 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                90.21897945
_cell_angle_beta                 90.61017842
_cell_angle_gamma                89.73634420
_cell_formula_units_Z            2
_cell_length_a                   7.44595166
_cell_length_b                   6.64557407
_cell_length_c                   8.11584563
_cell_volume                     401.563
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na2LiCl5
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        401.56344857
_cod_original_formula_sum        'Na4 Li2 Cl10'
_cod_database_code               1574826
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_1574827
_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            'Br3 K3'
_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                90.00000394
_cell_angle_beta                 89.99999941
_cell_angle_gamma                120.00010945
_cell_formula_units_Z            3
_cell_length_a                   4.57088421
_cell_length_b                   4.57088314
_cell_length_c                   12.56050046
_cell_volume                     227.268
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KBr
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        227.26755182
_cod_original_formula_sum        'K3 Br3'
_cod_database_code               1574827
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_1574828
_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     Na3I2Br
_chemical_formula_sum            'Br2 I4 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                90.06093981
_cell_angle_beta                 90.00003700
_cell_angle_gamma                89.99760670
_cell_formula_units_Z            2
_cell_length_a                   4.41377149
_cell_length_b                   11.42127601
_cell_length_c                   8.84758514
_cell_volume                     446.014
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na3I2Br
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        446.01449867
_cod_original_formula_sum        'Na6 I4 Br2'
_cod_database_code               1574828
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_1574829
_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     Na6Br4O
_chemical_formula_sum            'Br8 Na12 O2'
_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                90.00005309
_cell_angle_beta                 89.99992707
_cell_angle_gamma                89.99998194
_cell_formula_units_Z            2
_cell_length_a                   11.00851880
_cell_length_b                   11.00851965
_cell_length_c                   4.54767139
_cell_volume                     551.121
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na6Br4O
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        551.12090616
_cod_original_formula_sum        'Na12 Br8 O2'
_cod_database_code               1574829
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_1574830
_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     K4I3Cl
_chemical_formula_sum            'Cl I3 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                90.00000192
_cell_angle_beta                 90.00000335
_cell_angle_gamma                90.00000249
_cell_formula_units_Z            1
_cell_length_a                   7.04072003
_cell_length_b                   7.04072003
_cell_length_c                   7.04072017
_cell_volume                     349.021
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           K4I3Cl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        349.02073940
_cod_original_formula_sum        'K4 I3 Cl1'
_cod_database_code               1574830
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_1574831
_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     NaLi3I4
_chemical_formula_sum            'I12 Li9 Na3'
_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                90.01842575
_cell_angle_beta                 89.98574300
_cell_angle_gamma                120.03336166
_cell_formula_units_Z            3
_cell_length_a                   9.56782617
_cell_length_b                   9.56667027
_cell_length_c                   10.86714246
_cell_volume                     861.140
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           NaLi3I4
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        861.14037658
_cod_original_formula_sum        'Na3 Li9 I12'
_cod_database_code               1574831
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_1574832
_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     LiCl
_chemical_formula_sum            'Cl4 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                90.00000840
_cell_angle_beta                 90.50968046
_cell_angle_gamma                89.99998319
_cell_formula_units_Z            4
_cell_length_a                   3.60563605
_cell_length_b                   6.18271013
_cell_length_c                   6.06886486
_cell_volume                     135.285
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           LiCl
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        135.28543921
_cod_original_formula_sum        'Li4 Cl4'
_cod_database_code               1574832
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_1574833
_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     Na3BrO2
_chemical_formula_sum            'Br4 Na12 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                89.64327285
_cell_angle_beta                 90.14466206
_cell_angle_gamma                90.08215221
_cell_formula_units_Z            4
_cell_length_a                   8.62374043
_cell_length_b                   6.86641651
_cell_length_c                   7.53508646
_cell_volume                     446.174
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na3BrO2
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        446.17355049
_cod_original_formula_sum        'Na12 Br4 O8'
_cod_database_code               1574833
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_1574834
_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     LiCl
_chemical_formula_sum            'Cl8 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                89.99927848
_cell_angle_beta                 90.00644045
_cell_angle_gamma                90.00017317
_cell_formula_units_Z            8
_cell_length_a                   6.96677839
_cell_length_b                   6.19546740
_cell_length_c                   7.80744572
_cell_volume                     336.988
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           LiCl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        336.98847094
_cod_original_formula_sum        'Li8 Cl8'
_cod_database_code               1574834
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_1574835
_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                89.99999781
_cell_angle_beta                 89.99972671
_cell_angle_gamma                90.00000074
_cell_formula_units_Z            2
_cell_length_a                   7.27854968
_cell_length_b                   4.46368470
_cell_length_c                   7.52581834
_cell_volume                     244.507
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           Na2IBr
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        244.50744754
_cod_original_formula_sum        'Na4 I2 Br2'
_cod_database_code               1574835
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_1574836
_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     KI
_chemical_formula_sum            'I4 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                90.00000052
_cell_angle_beta                 90.00000567
_cell_angle_gamma                89.99995957
_cell_formula_units_Z            4
_cell_length_a                   10.63927541
_cell_length_b                   5.88914438
_cell_length_c                   7.11982419
_cell_volume                     446.101
_cod_data_source_file            d5mh00767d3.cif
_cod_data_source_block           KI_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        446.10133478
_cod_original_formula_sum        'K4 I4'
_cod_database_code               1574836