LMucko/crystallography-open-database huggingface dataset:
Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study Sample: hgd, T = 650 C
Camara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.; Physics and Chemistry of Minerals 29 (2002) 331–340; doi:10.1007/s00269-002-0241-y

data_9007053
_publ_section_title
;
 Non-convergent ordering and displacive phase transition in pigeonite:
 in situ HT XRD study
 Sample: hgd, T = 650 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              331
_journal_page_last               340
_journal_paper_doi               10.1007/s00269-002-0241-y
_journal_volume                  29
_journal_year                    2002
_chemical_compound_source        'from rhyodacite, Parana, Brazil'
_chemical_formula_sum            'Ca0.106 Fe0.419 Mg0.461 Mn0.014 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.01
_cell_angle_gamma                90
_cell_length_a                   9.801
_cell_length_b                   9.008
_cell_length_c                   5.296
_cell_formula_units_Z            8
_cell_volume                     442.070
_database_code_amcsd             0008638
_diffrn_ambient_temperature      923.15
_exptl_crystal_density_diffrn    3.477
_cod_original_formula_sum        'Mg.461 Fe.419 Mn.014 Ca.106 Si O3'
_cod_database_code               9007053
Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study Sample: hgg, T = 750 C
Camara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.; Physics and Chemistry of Minerals 29 (2002) 331–340; doi:10.1007/s00269-002-0241-y

data_9007054
_publ_section_title
;
 Non-convergent ordering and displacive phase transition in pigeonite:
 in situ HT XRD study
 Sample: hgg, T = 750 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              331
_journal_page_last               340
_journal_paper_doi               10.1007/s00269-002-0241-y
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca0.107 Fe0.416 Mg0.464 Mn0.014 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.19
_cell_angle_gamma                90
_cell_length_a                   9.824
_cell_length_b                   9.017
_cell_length_c                   5.309
_cell_formula_units_Z            8
_cell_volume                     444.155
_diffrn_ambient_temperature      1023.15
_exptl_crystal_density_diffrn    3.458
_cod_original_formula_sum        '(Mg.464 Fe.416 Mn.014 Ca.107) Si O3'
_cod_database_code               9007054
_database_code_amcsd 0020990
Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study Sample: hgi, T = 850 C
Camara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.; Physics and Chemistry of Minerals 29 (2002) 331–340; doi:10.1007/s00269-002-0241-y

data_9007055
_publ_section_title
;
 Non-convergent ordering and displacive phase transition in pigeonite:
 in situ HT XRD study
 Sample: hgi, T = 850 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              331
_journal_page_last               340
_journal_paper_doi               10.1007/s00269-002-0241-y
_journal_volume                  29
_journal_year                    2002
_chemical_compound_source        'from rhyodacite, Parana, Brazil'
_chemical_formula_sum            'Ca0.107 Fe0.417 Mg0.462 Mn0.014 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.35
_cell_angle_gamma                90
_cell_length_a                   9.840
_cell_length_b                   9.021
_cell_length_c                   5.3184
_cell_formula_units_Z            8
_cell_volume                     445.429
_database_code_amcsd             0008640
_diffrn_ambient_temperature      1123.15
_exptl_crystal_density_diffrn    3.449
_cod_original_formula_sum        '(Mg.462 Fe.417 Mn.014 Ca.107) Si O3'
_cod_database_code               9007055
Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study Sample: hgj, T = 950 C
Camara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.; Physics and Chemistry of Minerals 29 (2002) 331–340; doi:10.1007/s00269-002-0241-y

data_9007056
_publ_section_title
;
 Non-convergent ordering and displacive phase transition in pigeonite:
 in situ HT XRD study
 Sample: hgj, T = 950 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              331
_journal_page_last               340
_journal_paper_doi               10.1007/s00269-002-0241-y
_journal_volume                  29
_journal_year                    2002
_chemical_compound_source        'from rhyodacite, Parana, Brazil'
_chemical_formula_sum            'Ca0.107 Fe0.411 Mg0.468 Mn0.014 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.44
_cell_angle_gamma                90
_cell_length_a                   9.849
_cell_length_b                   9.018
_cell_length_c                   5.323
_cell_formula_units_Z            8
_cell_volume                     445.827
_database_code_amcsd             0008641
_diffrn_ambient_temperature      1223.15
_exptl_crystal_density_diffrn    3.441
_cod_original_formula_sum        '(Mg.468 Fe.411 Mn.014 Ca.107) Si O3'
_cod_database_code               9007056
The charge-density distribution, its multipole refinement and the antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
Belokoneva, E. L.; Gubina, Y. K.; Forsyth, J. B.; Brown, P. J.; Physics and Chemistry of Minerals 29 (2002) 430–438; doi:10.1007/s00269-002-0246-6

data_9007057
_publ_section_title
;
 The charge-density distribution, its multipole refinement and the
 antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              430
_journal_page_last               438
_journal_paper_doi               10.1007/s00269-002-0246-6
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Cu H2 O4 Si'
_chemical_name_mineral           Dioptase
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                111.7
_cell_angle_beta                 111.7
_cell_angle_gamma                111.7
_cell_length_a                   8.819
_cell_length_b                   8.819
_cell_length_c                   8.819
_cell_formula_units_Z            6
_cell_volume                     479.521
_database_code_amcsd             0008642
_exptl_crystal_density_diffrn    3.275
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Cu Si O4 H2'
_cod_database_code               9007057
Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the maximum entropy method and multipole refinements: comparison between methods Sample: multipole refinement
Merli, M.; Pavese, A.; Ranzini, M.; Physics and Chemistry of Minerals 29 (2002) 455–464; doi:10.1007/s00269-002-0253-7

data_9007058
_publ_section_title
;
 Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the
 maximum entropy method and multipole refinements: comparison between methods
 Sample: multipole refinement
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              455
_journal_page_last               464
_journal_paper_doi               10.1007/s00269-002-0253-7
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Mg O'
_chemical_name_mineral           Periclase
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.2122
_cell_length_b                   4.2122
_cell_length_c                   4.2122
_cell_formula_units_Z            4
_cell_volume                     74.736
_database_code_amcsd             0008643
_exptl_crystal_density_diffrn    3.582
_cod_database_code               9007058
Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the maximum entropy method and multipole refinements: comparison between methods Sample: multipole refinement
Merli, M.; Pavese, A.; Ranzini, M.; Physics and Chemistry of Minerals 29 (2002) 455–464; doi:10.1007/s00269-002-0253-7

data_9007059
_publ_section_title
;
 Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the
 maximum entropy method and multipole refinements: comparison between methods
 Sample: multipole refinement
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              455
_journal_page_last               464
_journal_paper_doi               10.1007/s00269-002-0253-7
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Fe0.037 Mg0.963 O'
_chemical_name_mineral           Periclase
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.2163
_cell_length_b                   4.2163
_cell_length_c                   4.2163
_cell_formula_units_Z            4
_cell_volume                     74.954
_database_code_amcsd             0008644
_exptl_crystal_density_diffrn    3.675
_cod_original_formula_sum        '(Mg.963 Fe.037) O'
_cod_database_code               9007059
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 0 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007060
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 0 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4631
_cell_length_b                   5.4631
_cell_length_c                   5.4631
_cell_formula_units_Z            4
_cell_volume                     163.049
_database_code_amcsd             0008645
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.181
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007060
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 0.95 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007061
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 0.95 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4066
_cell_length_b                   5.4066
_cell_length_c                   5.4066
_cell_formula_units_Z            4
_cell_volume                     158.042
_database_code_amcsd             0008646
_diffrn_ambient_pressure         9.5e+05
_exptl_crystal_density_diffrn    3.281
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007061
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 3.31 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007062
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 3.31 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3604
_cell_length_b                   5.3604
_cell_length_c                   5.3604
_cell_formula_units_Z            4
_cell_volume                     154.025
_database_code_amcsd             0008647
_diffrn_ambient_pressure         3.31e+06
_exptl_crystal_density_diffrn    3.367
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007062
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 3.96 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007063
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 3.96 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3485
_cell_length_b                   5.3485
_cell_length_c                   5.3485
_cell_formula_units_Z            4
_cell_volume                     153.002
_database_code_amcsd             0008648
_diffrn_ambient_pressure         3.96e+06
_exptl_crystal_density_diffrn    3.389
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007063
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 5.54 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007064
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 5.54 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3220
_cell_length_b                   5.3220
_cell_length_c                   5.3220
_cell_formula_units_Z            4
_cell_volume                     150.739
_database_code_amcsd             0008649
_diffrn_ambient_pressure         5.54e+06
_exptl_crystal_density_diffrn    3.440
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007064
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 6.65 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007065
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 6.65 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3043
_cell_length_b                   5.3043
_cell_length_c                   5.3043
_cell_formula_units_Z            4
_cell_volume                     149.240
_database_code_amcsd             0008650
_diffrn_ambient_pressure         6.65e+06
_exptl_crystal_density_diffrn    3.475
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007065
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 6.95 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007066
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 6.95 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2991
_cell_length_b                   5.2991
_cell_length_c                   5.2991
_cell_formula_units_Z            4
_cell_volume                     148.801
_database_code_amcsd             0008651
_diffrn_ambient_pressure         6.95e+06
_exptl_crystal_density_diffrn    3.485
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007066
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 7.48 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007067
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 7.48 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2914
_cell_length_b                   5.2914
_cell_length_c                   5.2914
_cell_formula_units_Z            4
_cell_volume                     148.153
_database_code_amcsd             0008652
_diffrn_ambient_pressure         7.48e+06
_exptl_crystal_density_diffrn    3.500
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007067
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 8.15 GPa
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007068
_publ_section_title
;
 Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa
 Sample: P = 8.15 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2812
_cell_length_b                   5.2812
_cell_length_c                   5.2812
_cell_formula_units_Z            4
_cell_volume                     147.298
_database_code_amcsd             0008653
_diffrn_ambient_pressure         8.15e+06
_exptl_crystal_density_diffrn    3.521
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007068
Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P = 8.35 GPa Note: density changed to 3.462 Mg/m3, from personal communication by authors November 2003.
Speziale, S.; Duffy, T. S.; Physics and Chemistry of Minerals 29 (2002) 465–472; doi:10.1007/s00269-002-0250-x

data_9007069
_publ_section_title
;Single-crystal elastic constants of fluorite (CaF2) to 9.3 GPa Sample: P =
 8.35 GPa Note: density changed to 3.462 Mg/m3, from personal communication by
 authors November 2003.
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1007/s00269-002-0250-x
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Ca F2'
_chemical_name_mineral           Fluorite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2786
_cell_length_b                   5.2786
_cell_length_c                   5.2786
_cell_formula_units_Z            4
_cell_volume                     147.081
_database_code_amcsd             0008654
_diffrn_ambient_pressure         8.35e+06
_exptl_crystal_density_diffrn    3.526
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9007069