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materialsproject · Sep 16, 2023 · 7990af0 · 7990af0
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diff --git a/tests/analysis/pd_entries_test.csv b/tests/analysis/pd_entries_test.csv
diff --git a/tests/analysis/reaction_entries_test.csv b/tests/analysis/reaction_entries_test.csv
diff --git a/tests/files/Cu7Te5.cif b/tests/files/Cu7Te5.cif
@@ -1,140 +1,140 @@
-##############################################################################
-#                                                                            #
-# Cu-Te            # Cu1.4Te ht1                                   # 2040845 #
-#                                                                            #
-##############################################################################
-#                                                                            #
-#                           Pearson's Crystal Data                           #
-#      Crystal Structure Database for Inorganic Compounds (on DVD)           #
-#                              Release 2017/18                               #
-#                  Editors: Pierre Villars and Karin Cenzual                 #
-#                                                                            #
-#   Copyright (c) ASM International & Material Phases Data System (MPDS),    #
-# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
-#                   All rights reserved. Version 2017.08                     #
-#                                                                            #
-#   This copy of Pearson's Crystal Data is licensed to:                      #
-#   University of Alberta, Chemistry Department, 1-5 Installations License         #
-#                                                                            #
-##############################################################################
-
-data_2040845
-_audit_creation_date                     2018-09-07
-_audit_creation_method
-;
-Pearson's Crystal Data browser
-;
-#_database_code_PCD                      2040845
-
-# Entry summary
-
-_chemical_formula_structural             'Cu~1.4~ Te'
-_chemical_formula_sum                    'Cu1.40 Te'
-_chemical_name_mineral                   rickardite
-_chemical_compound_source                synthetic
-_chemical_name_structure_type            Cu~2~Sb,tP6,129
-_chemical_formula_weight                 216.6
-
-# Bibliographic data
-
-_publ_section_title
-'Crystal structure of rickardite, Cu~4-x~Te~2~'                               
-_journal_coden_ASTM                      AMMIAY
-_journal_name_full                       'Am. Mineral.'
-_journal_year                            1949
-_journal_volume                          34
-_journal_page_first                      441
-_journal_page_last                       451
-_journal_language                        English
-loop_
- _publ_author_name
- _publ_author_address
-'Forman S.A.'
-;
-Toronto University
-Toronto
-Canada
-;
-'Peacock M.A.'
-;
-Toronto University
-Toronto
-Canada
-;
-
-# Standardized crystallographic data
-
-_cell_length_a                           3.98
-_cell_length_b                           3.98
-_cell_length_c                           6.12
-_cell_angle_alpha                        90
-_cell_angle_beta                         90
-_cell_angle_gamma                        90
-_cell_volume                             96.94
-_cell_formula_units_Z                    2
-_space_group_IT_number                   129
-_space_group_name_H-M_alt                'P 4/n m m (origin choice 2)'
-loop_
- _space_group_symop_id
- _space_group_symop_operation_xyz
- 1 'x, y, z'
- 2 '1/2-x, 1/2-y, z'
- 3 '1/2-x, y, z'
- 4 '-x, -y, -z'
- 5 '-x, 1/2+y, -z'
- 6 '1/2-y, 1/2-x, z'
- 7 '1/2-y, x, z'
- 8 '-y, -x, -z'
- 9 '-y, 1/2+x, -z'
- 10 '1/2+x, -y, -z'
- 11 '1/2+x, 1/2+y, -z'
- 12 'x, 1/2-y, z'
- 13 '1/2+y, -x, -z'
- 14 '1/2+y, 1/2+x, -z'
- 15 'y, 1/2-x, z'
- 16 'y, x, z'
-loop_
- _atom_type_symbol
- Cu
- Te
-loop_
- _atom_site_label
- _atom_site_type_symbol
- _atom_site_symmetry_multiplicity
- _atom_site_Wyckoff_symbol
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
- Cu2 Cu 2 c 0.25 0.25 0.27 0.4
- Te Te 2 c 0.25 0.25 0.715 1
- Cu1 Cu 2 a 0.75 0.25 0 1
-
-
-_exptl_crystal_colour                    'purple red'
-_exptl_crystal_density_meas              ?
-_exptl_crystal_density_diffrn            7.42
-_cell_measurement_temperature            ?
-_cell_measurement_radiation              'X-rays, Cu Ka1'
-_cell_measurement_wavelength             1.5405
-_pd_proc_wavelength                      1.5405
-_cell_measurement_reflns_used            ?
-_diffrn_ambient_temperature              ?
-_diffrn_measurement_device               film
-_diffrn_measurement_device_type          ?
-_diffrn_radiation_type                   'X-rays, Cu Ka1'
-_diffrn_radiation_wavelength             1.5405
-_diffrn_reflns_number                    ?
-_exptl_absorpt_coefficient_mu            ?
-_exptl_absorpt_correction_type           ?
-_computing_structure_solution            'starting values from the literature'
-_refine_ls_number_parameters             ?
-_refine_ls_number_reflns                 ?
-_refine_ls_R_factor_gt                   ?
-_refine_ls_wR_factor_gt                  ?
-_pd_proc_ls_proof_R_factor               ?
-_pd_proc_ls_proof_wR_factor              ?
-_refine_ls_R_I_factor                    ?
-
-# End of data set 2040845
-
+##############################################################################
+#                                                                            #
+# Cu-Te            # Cu1.4Te ht1                                   # 2040845 #
+#                                                                            #
+##############################################################################
+#                                                                            #
+#                           Pearson's Crystal Data                           #
+#      Crystal Structure Database for Inorganic Compounds (on DVD)           #
+#                              Release 2017/18                               #
+#                  Editors: Pierre Villars and Karin Cenzual                 #
+#                                                                            #
+#   Copyright (c) ASM International & Material Phases Data System (MPDS),    #
+# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
+#                   All rights reserved. Version 2017.08                     #
+#                                                                            #
+#   This copy of Pearson's Crystal Data is licensed to:                      #
+#   University of Alberta, Chemistry Department, 1-5 Installations License         #
+#                                                                            #
+##############################################################################
+
+data_2040845
+_audit_creation_date                     2018-09-07
+_audit_creation_method
+;
+Pearson's Crystal Data browser
+;
+#_database_code_PCD                      2040845
+
+# Entry summary
+
+_chemical_formula_structural             'Cu~1.4~ Te'
+_chemical_formula_sum                    'Cu1.40 Te'
+_chemical_name_mineral                   rickardite
+_chemical_compound_source                synthetic
+_chemical_name_structure_type            Cu~2~Sb,tP6,129
+_chemical_formula_weight                 216.6
+
+# Bibliographic data
+
+_publ_section_title
+'Crystal structure of rickardite, Cu~4-x~Te~2~'                               
+_journal_coden_ASTM                      AMMIAY
+_journal_name_full                       'Am. Mineral.'
+_journal_year                            1949
+_journal_volume                          34
+_journal_page_first                      441
+_journal_page_last                       451
+_journal_language                        English
+loop_
+ _publ_author_name
+ _publ_author_address
+'Forman S.A.'
+;
+Toronto University
+Toronto
+Canada
+;
+'Peacock M.A.'
+;
+Toronto University
+Toronto
+Canada
+;
+
+# Standardized crystallographic data
+
+_cell_length_a                           3.98
+_cell_length_b                           3.98
+_cell_length_c                           6.12
+_cell_angle_alpha                        90
+_cell_angle_beta                         90
+_cell_angle_gamma                        90
+_cell_volume                             96.94
+_cell_formula_units_Z                    2
+_space_group_IT_number                   129
+_space_group_name_H-M_alt                'P 4/n m m (origin choice 2)'
+loop_
+ _space_group_symop_id
+ _space_group_symop_operation_xyz
+ 1 'x, y, z'
+ 2 '1/2-x, 1/2-y, z'
+ 3 '1/2-x, y, z'
+ 4 '-x, -y, -z'
+ 5 '-x, 1/2+y, -z'
+ 6 '1/2-y, 1/2-x, z'
+ 7 '1/2-y, x, z'
+ 8 '-y, -x, -z'
+ 9 '-y, 1/2+x, -z'
+ 10 '1/2+x, -y, -z'
+ 11 '1/2+x, 1/2+y, -z'
+ 12 'x, 1/2-y, z'
+ 13 '1/2+y, -x, -z'
+ 14 '1/2+y, 1/2+x, -z'
+ 15 'y, 1/2-x, z'
+ 16 'y, x, z'
+loop_
+ _atom_type_symbol
+ Cu
+ Te
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_symmetry_multiplicity
+ _atom_site_Wyckoff_symbol
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Cu2 Cu 2 c 0.25 0.25 0.27 0.4
+ Te Te 2 c 0.25 0.25 0.715 1
+ Cu1 Cu 2 a 0.75 0.25 0 1
+
+
+_exptl_crystal_colour                    'purple red'
+_exptl_crystal_density_meas              ?
+_exptl_crystal_density_diffrn            7.42
+_cell_measurement_temperature            ?
+_cell_measurement_radiation              'X-rays, Cu Ka1'
+_cell_measurement_wavelength             1.5405
+_pd_proc_wavelength                      1.5405
+_cell_measurement_reflns_used            ?
+_diffrn_ambient_temperature              ?
+_diffrn_measurement_device               film
+_diffrn_measurement_device_type          ?
+_diffrn_radiation_type                   'X-rays, Cu Ka1'
+_diffrn_radiation_wavelength             1.5405
+_diffrn_reflns_number                    ?
+_exptl_absorpt_coefficient_mu            ?
+_exptl_absorpt_correction_type           ?
+_computing_structure_solution            'starting values from the literature'
+_refine_ls_number_parameters             ?
+_refine_ls_number_reflns                 ?
+_refine_ls_R_factor_gt                   ?
+_refine_ls_wR_factor_gt                  ?
+_pd_proc_ls_proof_R_factor               ?
+_pd_proc_ls_proof_wR_factor              ?
+_refine_ls_R_I_factor                    ?
+
+# End of data set 2040845
+