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############################################################################## | ||
# # | ||
# 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 | ||
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