LMucko/crystallography-open-database huggingface dataset:
MnBi2: A Metastable High-Pressure Phase in the Mn‒Bi System
Walsh, James P. S.; Clarke, Samantha M.; Puggioni, Danilo; Tamerius, Alexandra D.; Meng, Yue; Rondinelli, James M.; Jacobsen, Steven D.; Freedman, Danna E.; Chemistry of Materials 31 (2019) 3083–; doi:10.1021/acs.chemmater.9b00385

data_4002916
_publ_section_title
;
 MnBi2: A Metastable High-Pressure Phase in the Mn--Bi System
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3083
_journal_paper_doi               10.1021/acs.chemmater.9b00385
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Bi2 Mn'
_chemical_formula_sum            'Bi2 Mn'
_chemical_formula_weight         472.8988
_chemical_name_mineral           MnBi2
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.83148(11)
_cell_length_b                   6.83148(11)
_cell_length_c                   5.6572(2)
_cell_measurement_temperature    295
_cell_volume                     264.017(11)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_pressure         8700000
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'APS Beamline 16-ID-B'
_diffrn_radiation_wavelength     0.4066
_diffrn_source                   synchrotron
_exptl_crystal_description
'polycrystalline film, 5-15 microns thickness, sandwiched between MgO'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.95
_pd_proc_ls_prof_wR_expected     5.10
_pd_proc_ls_prof_wR_factor       4.08
_refine_ls_goodness_of_fit_all   0.80
_refine_ls_R_factor_all          3.513
_cod_data_source_file            cm9b00385_si_001.cif
_cod_data_source_block           mnbi2
_cod_depositor_comments          'Adding full bibliography for 4002916.cif.'
_cod_original_cell_volume        264.016(13)
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4002916
On-Surface Synthesis of a Nonplanar Porous Nanographene.
Xu, Kun; Urgel, José I; Eimre, Kristjan; Di Giovannantonio, Marco; Keerthi, Ashok; Komber, Hartmut; Wang, Shiyong; Narita, Akimitsu; Berger, Reinhard; Ruffieux, Pascal; Pignedoli, Carlo A.; Liu, Junzhi; Müllen, Klaus; Fasel, Roman; Feng, Xinliang; Journal of the American Chemical Society 141 (2019) 7726–7730; doi:10.1021/jacs.9b03554

data_4127237
_publ_section_title
;
 On-Surface Synthesis of a Nonplanar Porous Nanographene.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7726
_journal_page_last               7730
_journal_paper_doi               10.1021/jacs.9b03554
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C78 H48'
_chemical_formula_sum            'C78 H48'
_chemical_formula_weight         985.16
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8397(6)
_cell_length_b                   16.8728(5)
_cell_length_c                   19.6562(7)
_cell_measurement_temperature    193
_cell_volume                     6579.9(4)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_detector_area_resol_mean 18.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             2064
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ja9b03554_si_002.cif
_cod_data_source_block           trip6a
_cod_depositor_comments          'Adding full bibliography for 4127237.cif.'
_cod_database_code               4127237
Structure Property Analysis of the Solution and Solid-State Properties of Bistable Photochromic Hydrazones.
Shao, Baihao; Qian, Hai; Li, Quan; Aprahamian, Ivan; Journal of the American Chemical Society 141 (2019) 8364–8371; doi:10.1021/jacs.9b03932

data_4127245
_publ_section_title
;
 Structure Property Analysis of the Solution and Solid-State Properties of
 Bistable Photochromic Hydrazones.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8364
_journal_page_last               8371
_journal_paper_doi               10.1021/jacs.9b03932
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C16 H15 N3 O4'
_chemical_formula_weight         313.310
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2018-03-02
_audit_creation_method           Olex2
_audit_update_record             2018-03-02
_cell_angle_alpha                90.000
_cell_angle_beta                 109.499(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.4094(2)
_cell_length_b                   6.7356(1)
_cell_length_c                   15.5716(2)
_cell_volume                     1523.51(4)
_refine_ls_R_factor_all          0.047
_cod_data_source_file            ja9b03932_si_004.cif
_cod_data_source_block           ia1216a
_cod_depositor_comments
'Adding full bibliography for 4127241--4127247.cif.'
_cod_original_cell_volume        1523.5(0)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               4127245
Structure Property Analysis of the Solution and Solid-State Properties of Bistable Photochromic Hydrazones.
Shao, Baihao; Qian, Hai; Li, Quan; Aprahamian, Ivan; Journal of the American Chemical Society 141 (2019) 8364–8371; doi:10.1021/jacs.9b03932

data_4127247
_publ_section_title
;
 Structure Property Analysis of the Solution and Solid-State Properties of
 Bistable Photochromic Hydrazones.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8364
_journal_page_last               8371
_journal_paper_doi               10.1021/jacs.9b03932
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C16 H16 N2 O2'
_chemical_formula_weight         268.310
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_audit_creation_date             2018-04-05
_audit_creation_method
'Olex2 1.2-alpha (compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361) '
_audit_update_record             2018-04-05
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   21.686(5)
_cell_length_b                   17.836(4)
_cell_length_c                   7.2977(18)
_cell_volume                     2822.7(11)
_refine_ls_R_factor_all          0.047
_cod_data_source_file            ja9b03932_si_005.cif
_cod_data_source_block           ia717c
_cod_depositor_comments
'Adding full bibliography for 4127241--4127247.cif.'
_cod_original_cell_volume        2822.7(12)
_cod_original_sg_symbol_Hall     A_2_-2ac
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               4127247
A new BaCa(CO3)2 polymorph
Spahr, Dominik; Bayarjargal, Lkhamsuren; Vinograd, Victor; Luchitskaia, Rita; Milman, Victor; Winkler, Björn; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75 (2019) –; doi:10.1107/S2052520619003238

data_2021616
_publ_section_title
;
 A new BaCa(CO3)2 polymorph
;
_journal_coeditor_code           RA5050SUP1
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520619003238
_journal_volume                  75
_journal_year                    2019
_chemical_formula_structural     'Ba Ca (C O3)2'
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_formula_weight         297.42
_chemical_name_systematic        'Barium Calcium Carbonate'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2018-11-08T14:05
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.2586(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   6.6775(5)
_cell_length_b                   5.0982(4)
_cell_length_c                   4.19239(29)
_cell_measurement_temperature    293(2)
_cell_volume                     134.736(17)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'PANalytical PIXcel3D'
_diffrn_measurement_device_type  'PANalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    3.6656
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        30464
_pd_proc_ls_prof_R_factor        0.0602
_pd_proc_ls_prof_wR_expected     0.0490
_pd_proc_ls_prof_wR_factor       0.0843
_refine_ls_R_Fsqd_factor         0.13286
_cod_data_source_file            ra5050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        134.734(26)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'O6 C2 Ba Ca'
_cod_database_code               2021616
_cod_database_fobs_code 2021616
RhCl3·3H2O-Catalyzed Regioselective C(sp2)–H Alkoxycarbonylation: Efficient Synthesis of Indole- and Pyrrole-2-carboxylic Acid Esters
Zhao, Kang; Du, Rongrong; Wang, Bingyang; Liu, Jianhua; Xia, Chungu; Yang, Lei; ACS Catalysis 9 (2019) 5545–; doi:10.1021/acscatal.9b01193

data_4514416
_publ_section_title
;
 RhCl3&#x00B7;3H2O-Catalyzed Regioselective C(sp2)--H Alkoxycarbonylation:
 Efficient Synthesis of Indole- and Pyrrole-2-carboxylic Acid Esters
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              5545
_journal_paper_doi               10.1021/acscatal.9b01193
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C22 H25 N3 O4'
_chemical_formula_weight         395.450
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-11-30
_audit_creation_method           SHELXL-2014/7
_audit_update_record             2018-11-30
_cell_angle_alpha                100.933(4)
_cell_angle_beta                 94.003(4)
_cell_angle_gamma                112.813(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7858(16)
_cell_length_b                   9.9521(18)
_cell_length_c                   13.706(4)
_cell_volume                     1070.9(4)
_refine_ls_R_factor_all          0.092
_cod_data_source_file            cs9b01193_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4514415--4514418.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4514416
A shallow origin of so-called ultrahigh-pressure chromitites, based on single-crystal X-ray structure analysis of the high-pressure Mg2Cr2O5 phase, with modified ludwigite-type structure
Ishii, T.; Tsujino, N.; Arii, H.; Fujino, K.; Miyajima, N.; Kojitani, H.; Kunimoto, T.; Akaogi, M.; American Mineralogist 102 (2017) 2113–2118; doi:

data_1551077
_publ_section_title
;
 A shallow origin of so-called ultrahigh-pressure chromitites, based on
 single-crystal X-ray structure analysis of the high-pressure Mg2Cr2O5
 phase, with modified ludwigite-type structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2113
_journal_page_last               2118
_journal_volume                  102
_journal_year                    2017
_chemical_formula_sum            'Cr2 Mg2 O5'
_chemical_name_common            Mg2Cr2O5
_chemical_name_mineral           'Mg2Cr2O5 modified ludwigite'
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6091(2)
_cell_length_b                   12.4324(2)
_cell_length_c                   2.8498(1)
_cell_volume                     340.449(15)
_cod_data_source_file            Mg2Cr2O5.cif
_cod_data_source_block           Mg2Cr2O5
_cod_original_formula_sum        'Mg2 Cr2 O5'
_cod_database_code               1551077
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 with Ca2RuO4 structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000232
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 with Ca2RuO4 structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 with Ca2RuO4 structure'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.92360
_cell_length_b                   5.01430
_cell_length_c                   10.31740
_cell_volume                     254.720
_cod_database_code               3000232
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 structure with Pbam space group at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000233
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 structure with Pbam space group at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 with Pbam'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.91280
_cell_length_b                   9.35400
_cell_length_c                   2.77300
_cell_volume                     127.431
_cod_database_code               3000233
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 with Ag2CrO4 structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000234
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 with Ag2CrO4 structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 with Ag2CrO4'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.39990
_cell_length_b                   6.16440
_cell_length_c                   4.95140
_cell_volume                     286.908
_cod_database_code               3000234
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 structure with Cmcm space group at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000235
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 structure with Cmcm space group at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 with Cmcm'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.57430
_cell_length_b                   8.52670
_cell_length_c                   6.07660
_cell_volume                     288.823
_cod_database_code               3000235
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 with spinel structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000236
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 with spinel structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 spinel'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.13970
_cell_length_b                   8.13970
_cell_length_c                   8.13970
_cell_volume                     539.294
_cod_database_code               3000236
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 V structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000237
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 V structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 phase V'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.73580
_cell_length_b                   11.49360
_cell_length_c                   8.37830
_cell_volume                     552.339
_cod_database_code               3000237
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 with olivine structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000238
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 with olivine structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 olivine'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.25200
_cell_length_b                   6.00140
_cell_length_c                   4.78050
_cell_volume                     294.127
_cod_database_code               3000238
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 IV structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000239
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 IV structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 phase IV'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.88230
_cell_length_b                   9.70250
_cell_length_c                   6.08860
_cell_volume                     642.868
_cod_database_code               3000239
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 III structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000240
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 III structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 phase III'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.28040
_cell_length_b                   6.63600
_cell_length_c                   5.06090
_cell_volume                     345.258
_cod_database_code               3000240
_cod_hold_until_date             2020-04-22
High-pressure phase relations in Zn2SiO4 system: A first-principles study (DFT optimized Zn2SiO4 II structure at 0 K)
Kanzaki, M.; To be published  () –; doi:

data_3000241
_publ_section_title
;
 High-pressure phase relations in Zn2SiO4 system: A first-principles study
 (DFT optimized Zn2SiO4 II structure at 0 K)
;
_journal_name_full               'To be published'
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            Zn2SiO4
_chemical_name_mineral           'Zn2SiO4 phase II'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.01240
_cell_length_b                   7.01240
_cell_length_c                   6.41930
_cell_volume                     315.661
_cod_database_code               3000241
_cod_hold_until_date             2020-04-22