LMucko/crystallography-open-database huggingface dataset:
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_4518654
_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            'Ca0.3 Cu O10 Si4 Sr0.7'
_chemical_formula_weight         409.24
_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             2020-01-06T10:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T10:36  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                   7.3420(7)
_cell_length_b                   7.342
_cell_length_c                   15.4547(15)
_cell_measurement_temperature    298
_cell_volume                     833.09(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.3Sr0.7)CuSi4O10
_refine_ls_goodness_of_fit_all   1.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.82
_cod_data_source_file            (Ca0.3Sr0.7)CuSi4O10.cif
_cod_data_source_block           (Ca0.3Sr0.7)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        833.09(25)
_cod_original_formula_sum        'Ca0.30 Cu O10 Si4 Sr0.70'
_cod_database_code               4518654
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_4518655
_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            'Ca0.1 Cu O10 Si4 Sr0.9'
_chemical_formula_weight         418.75
_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             2020-01-06T10:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T10:21  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                   7.3633(7)
_cell_length_b                   7.3633
_cell_length_c                   15.5607(14)
_cell_measurement_temperature    298
_cell_volume                     843.67(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.1Sr0.9)CuSi4O10
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            (Ca0.1Sr0.9)CuSi4O10.cif
_cod_data_source_block           (Ca0.1Sr0.9)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        843.67(22)
_cod_original_formula_sum        'Ca0.10 Cu O10 Si4 Sr0.90'
_cod_database_code               4518655
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_4518656
_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            'Ca Cu O10 Si4'
_chemical_formula_weight         375.96
_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             2020-01-06T11:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T11:14  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                   7.2986(6)
_cell_length_b                   7.2986
_cell_length_c                   15.1269(12)
_cell_measurement_temperature    298
_cell_volume                     805.80(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_block_id                     2020-01-06T11:14|CaCuSi4O10|Ca1|
_pd_phase_name                   CaCuSi4O10
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.85
_cod_data_source_file            CaCuSi4O10-R.cif
_cod_data_source_block           CaCuSi4O10
_cod_original_cell_volume        805.82(20)
_cod_database_code               4518656
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_4518657
_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            'Ca0.8 Cu O10 Si4 Sr0.2'
_chemical_formula_weight         385.47
_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             2020-01-06T11:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T11:05  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                   7.31379(13)
_cell_length_b                   7.31379
_cell_length_c                   15.2284(4)
_cell_measurement_temperature    298
_cell_volume                     814.59(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.8Sr0.2)CuSi4O10
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         1.32
_cod_data_source_file            (Ca0.8Sr0.2)CuSi4O10.cif
_cod_data_source_block           (Ca0.8Sr0.2)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        814.59(5)
_cod_original_formula_sum        'Ca0.80 Cu O10 Si4 Sr0.20'
_cod_database_code               4518657
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_4518658
_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            'Ba Cu O10 Si4'
_chemical_formula_weight         473.21
_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             2020-01-06T11:18
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T11:18  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                   7.4432(9)
_cell_length_b                   7.4432
_cell_length_c                   16.1448(19)
_cell_measurement_temperature    298
_cell_volume                     894.44(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   BaCuSi4O10
_refine_ls_goodness_of_fit_all   1.80
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.15
_cod_data_source_file            BaCuSi4O10-R.cif
_cod_data_source_block           BaCuSi4O10
_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 (89 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 (39 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        894.44(33)
_cod_database_code               4518658
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_4518659
_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            'Ca0.7 Cu O10 Si4 Sr0.3'
_chemical_formula_weight         390.22
_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             2020-01-06T11:01
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T11:01  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                   7.3129(7)
_cell_length_b                   7.3129
_cell_length_c                   15.2631(15)
_cell_measurement_temperature    298
_cell_volume                     816.25(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.7Sr0.3)CuSi4O10
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.95
_cod_data_source_file            (Ca0.7Sr0.3)CuSi4O10.cif
_cod_data_source_block           (Ca0.7Sr0.3)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        816.25(24)
_cod_original_formula_sum        'Ca0.70 Cu O10 Si4 Sr0.30'
_cod_database_code               4518659
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_4518660
_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            'Ca0.9 Cu O10 Si4 Sr0.1'
_chemical_formula_weight         380.71
_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             2020-01-06T11:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T11:09  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                   7.3033(5)
_cell_length_b                   7.3033
_cell_length_c                   15.1774(11)
_cell_measurement_temperature    298
_cell_volume                     809.54(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.9Sr0.1)CuSi4O10
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.56
_cod_data_source_file            (Ca0.9Sr0.1)CuSi4O10.cif
_cod_data_source_block           (Ca0.9Sr0.1)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        809.53(17)
_cod_original_formula_sum        'Ca0.90 Cu O10 Si4 Sr0.10'
_cod_database_code               4518660
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_4518661
_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            'Ca0.6 Cu O10 Si4 Sr0.4'
_chemical_formula_weight         394.98
_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             2020-01-06T10:56
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-06T10:56  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                   7.3223(8)
_cell_length_b                   7.3223
_cell_length_c                   15.3200(17)
_cell_measurement_temperature    298
_cell_volume                     821.40(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
;
Bruker D8 Advance
;
_pd_phase_name                   (Ca0.6Sr0.4)CuSi4O10
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.77
_cod_data_source_file            (Ca0.6Sr0.4)CuSi4O10.cif
_cod_data_source_block           (Ca0.6Sr0.4)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        821.41(27)
_cod_original_formula_sum        'Ca0.60 Cu O10 Si4 Sr0.40'
_cod_database_code               4518661