diff --git a/cif files/CaTiO3.cif b/cif files/CaTiO3.cif new file mode 100644 index 0000000000000000000000000000000000000000..ec2e1c1c8009f693217222ca55ea4511dea8fd5d --- /dev/null +++ b/cif files/CaTiO3.cif @@ -0,0 +1,49 @@ +data_global +_chemical_name_mineral 'Perovskite' +loop_ +_publ_author_name +'Yamanaka T' +'Hirai M' +'Komatsu Y' +_journal_name_full 'American Mineralogist' +_journal_volume 87 +_journal_year 2002 +_journal_page_first 1183 +_journal_page_last 1189 +_publ_section_title +; + Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure + Sample: CaTiO3, x = 0.0 +; +_database_code_amcsd 0002890 +_chemical_formula_sum 'Ca Ti O3' +_cell_length_a 5.4043 +_cell_length_b 5.4224 +_cell_length_c 7.6510 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 224.207 +_exptl_crystal_density_diffrn 4.028 +_symmetry_space_group_name_H-M 'P b n m' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + 'x,y,1/2-z' + '-x,-y,1/2+z' + '1/2+x,1/2-y,1/2+z' + '1/2-x,1/2+y,1/2-z' + '1/2-x,1/2+y,z' + '1/2+x,1/2-y,-z' + '-x,-y,-z' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +Ca 0.99160 0.01230 0.25000 0.00785 +Ti 0.50000 0.00000 0.00000 0.00570 +O1 0.05860 0.46870 0.25000 0.01520 +O2 0.71300 0.28800 0.03710 0.01646 + diff --git a/cif files/MgAl2O4.cif b/cif files/MgAl2O4.cif new file mode 100644 index 0000000000000000000000000000000000000000..743798fe0412c417da2f8428e3ba3e2b48255c0b --- /dev/null +++ b/cif files/MgAl2O4.cif @@ -0,0 +1,234 @@ +data_global +_chemical_name_mineral 'Spinel' +loop_ +_publ_author_name +'Peterson R C' +'Lager G A' +'Hitterman R L' +_journal_name_full 'American Mineralogist' +_journal_volume 76 +_journal_year 1991 +_journal_page_first 1455 +_journal_page_last 1458 +_publ_section_title +; + A time-of-flight neutron powder diffraction study of MgAl2O4 at temperatures + up to 1273 K + sample W, T = 293 K +; +_database_code_amcsd 0001398 +_chemical_formula_sum '(Mg Al2) O4' +_cell_length_a 8.08435 +_cell_length_b 8.08435 +_cell_length_c 8.08435 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 528.367 +_exptl_crystal_density_diffrn 3.577 +_symmetry_space_group_name_H-M 'F d 3 m' +loop_ +_space_group_symop_operation_xyz + 'x,y,z' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + '3/4+z,1/2-x,1/4+y' + '3/4+z,-x,3/4+y' + '1/4+z,1/2-x,3/4+y' + '1/4+z,-x,1/4+y' + '3/4-y,1/2+z,1/4-x' + '3/4-y,+z,3/4-x' + '1/4-y,1/2+z,3/4-x' + '1/4-y,+z,1/4-x' + '3/4+x,1/2-y,1/4+z' + '3/4+x,-y,3/4+z' + '1/4+x,1/2-y,3/4+z' + '1/4+x,-y,1/4+z' + '3/4-z,1/2+x,1/4-y' + '3/4-z,+x,3/4-y' + '1/4-z,1/2+x,3/4-y' + '1/4-z,+x,1/4-y' + '3/4+y,1/2-z,1/4+x' + '3/4+y,-z,3/4+x' + '1/4+y,1/2-z,3/4+x' + '1/4+y,-z,1/4+x' + '3/4-x,1/2+y,1/4-z' + '3/4-x,+y,3/4-z' + '1/4-x,1/2+y,3/4-z' + '1/4-x,+y,1/4-z' + '1/2+x,3/4-z,1/4-y' + '1/2+x,1/4-z,3/4-y' + '+x,3/4-z,3/4-y' + '+x,1/4-z,1/4-y' + '1/2-z,3/4+y,1/4+x' + '1/2-z,1/4+y,3/4+x' + '-z,3/4+y,3/4+x' + '-z,1/4+y,1/4+x' + '1/2+y,3/4-x,1/4-z' + '1/2+y,1/4-x,3/4-z' + '+y,3/4-x,3/4-z' + '+y,1/4-x,1/4-z' + '1/2-x,3/4+z,1/4+y' + '1/2-x,1/4+z,3/4+y' + '-x,3/4+z,3/4+y' + '-x,1/4+z,1/4+y' + '1/2+z,3/4-y,1/4-x' + '1/2+z,1/4-y,3/4-x' + '+z,3/4-y,3/4-x' + '+z,1/4-y,1/4-x' + '1/2-y,3/4+x,1/4+z' + '1/2-y,1/4+x,3/4+z' + '-y,3/4+x,3/4+z' + '-y,1/4+x,1/4+z' + 'x,1/2+z,1/2+y' + 'x,+z,+y' + '1/2+x,1/2+z,+y' + '1/2+x,+z,1/2+y' + '-z,1/2-y,1/2-x' + '-z,-y,-x' + '1/2-z,1/2-y,-x' + '1/2-z,-y,1/2-x' + 'y,1/2+x,1/2+z' + 'y,+x,+z' + '1/2+y,1/2+x,+z' + '1/2+y,+x,1/2+z' + '-x,1/2-z,1/2-y' + '-x,-z,-y' + '1/2-x,1/2-z,-y' + '1/2-x,-z,1/2-y' + 'z,1/2+y,1/2+x' + 'z,+y,+x' + '1/2+z,1/2+y,+x' + '1/2+z,+y,1/2+x' + '-y,1/2-x,1/2-z' + '-y,-x,-z' + '1/2-y,1/2-x,-z' + '1/2-y,-x,1/2-z' + '3/4+z,1/4+x,1/2-y' + '3/4+z,3/4+x,-y' + '1/4+z,1/4+x,-y' + '1/4+z,3/4+x,1/2-y' + '3/4-y,1/4-z,1/2+x' + '3/4-y,3/4-z,+x' + '1/4-y,1/4-z,+x' + '1/4-y,3/4-z,1/2+x' + '3/4+x,1/4+y,1/2-z' + '3/4+x,3/4+y,-z' + '1/4+x,1/4+y,-z' + '1/4+x,3/4+y,1/2-z' + '3/4-z,1/4-x,1/2+y' + '3/4-z,3/4-x,+y' + '1/4-z,1/4-x,+y' + '1/4-z,3/4-x,1/2+y' + '3/4+y,1/4+z,1/2-x' + '3/4+y,3/4+z,-x' + '1/4+y,1/4+z,-x' + '1/4+y,3/4+z,1/2-x' + '3/4-x,1/4-y,1/2+z' + '3/4-x,3/4-y,+z' + '1/4-x,1/4-y,+z' + '1/4-x,3/4-y,1/2+z' + '-z,3/4+x,3/4+y' + '-z,1/4+x,1/4+y' + '1/2-z,3/4+x,1/4+y' + '1/2-z,1/4+x,3/4+y' + 'y,3/4-z,3/4-x' + 'y,1/4-z,1/4-x' + '1/2+y,3/4-z,1/4-x' + '1/2+y,1/4-z,3/4-x' + '-x,3/4+y,3/4+z' + '-x,1/4+y,1/4+z' + '1/2-x,3/4+y,1/4+z' + '1/2-x,1/4+y,3/4+z' + 'z,3/4-x,3/4-y' + 'z,1/4-x,1/4-y' + '1/2+z,3/4-x,1/4-y' + '1/2+z,1/4-x,3/4-y' + '-y,3/4+z,3/4+x' + '-y,1/4+z,1/4+x' + '1/2-y,3/4+z,1/4+x' + '1/2-y,1/4+z,3/4+x' + 'x,3/4-y,3/4-z' + 'x,1/4-y,1/4-z' + '1/2+x,3/4-y,1/4-z' + '1/2+x,1/4-y,3/4-z' + '1/4-x,1/2+z,3/4-y' + '1/4-x,+z,1/4-y' + '3/4-x,1/2+z,1/4-y' + '3/4-x,+z,3/4-y' + '1/4+z,1/2-y,3/4+x' + '1/4+z,-y,1/4+x' + '3/4+z,1/2-y,1/4+x' + '3/4+z,-y,3/4+x' + '1/4-y,1/2+x,3/4-z' + '1/4-y,+x,1/4-z' + '3/4-y,1/2+x,1/4-z' + '3/4-y,+x,3/4-z' + '1/4+x,1/2-z,3/4+y' + '1/4+x,-z,1/4+y' + '3/4+x,1/2-z,1/4+y' + '3/4+x,-z,3/4+y' + '1/4-z,1/2+y,3/4-x' + '1/4-z,+y,1/4-x' + '3/4-z,1/2+y,1/4-x' + '3/4-z,+y,3/4-x' + '1/4+y,1/2-x,3/4+z' + '1/4+y,-x,1/4+z' + '3/4+y,1/2-x,1/4+z' + '3/4+y,-x,3/4+z' + '3/4-x,3/4-z,y' + '3/4-x,1/4-z,1/2+y' + '1/4-x,3/4-z,1/2+y' + '1/4-x,1/4-z,y' + '3/4+z,3/4+y,-x' + '3/4+z,1/4+y,1/2-x' + '1/4+z,3/4+y,1/2-x' + '1/4+z,1/4+y,-x' + '3/4-y,3/4-x,z' + '3/4-y,1/4-x,1/2+z' + '1/4-y,3/4-x,1/2+z' + '1/4-y,1/4-x,z' + '3/4+x,3/4+z,-y' + '3/4+x,1/4+z,1/2-y' + '1/4+x,3/4+z,1/2-y' + '1/4+x,1/4+z,-y' + '3/4-z,3/4-y,x' + '3/4-z,1/4-y,1/2+x' + '1/4-z,3/4-y,1/2+x' + '1/4-z,1/4-y,x' + '3/4+y,3/4+x,-z' + '3/4+y,1/4+x,1/2-z' + '1/4+y,3/4+x,1/2-z' + '1/4+y,1/4+x,-z' + '-z,-x,-y' + '-z,1/2-x,1/2-y' + '1/2-z,-x,1/2-y' + '1/2-z,1/2-x,-y' + 'y,z,x' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + '-x,-y,-z' + '-x,1/2-y,1/2-z' + '1/2-x,-y,1/2-z' + '1/2-x,1/2-y,-z' + 'z,x,y' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + '-y,-z,-x' + '-y,1/2-z,1/2-x' + '1/2-y,-z,1/2-x' + '1/2-y,1/2-z,-x' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_U_iso_or_equiv +Mg 0.12500 0.12500 0.12500 1.00000 0.00304 +Al 0.50000 0.50000 0.50000 1.00000 0.00887 +O 0.26148 0.26148 0.26148 1.00000 0.00671 + diff --git a/cif files/SrTiO3.cif b/cif files/SrTiO3.cif new file mode 100644 index 0000000000000000000000000000000000000000..88e10472131fbc0e8cd85bbc620a5dce3fff9168 --- /dev/null +++ b/cif files/SrTiO3.cif @@ -0,0 +1,37 @@ +# generated using pymatgen +data_SrTiO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.91270131 +_cell_length_b 3.91270131 +_cell_length_c 3.91270131 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SrTiO3 +_chemical_formula_sum 'Sr1 Ti1 O3' +_cell_volume 59.90045031 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_type_symbol + _atom_type_oxidation_number + Sr2+ 2.0 + Ti4+ 4.0 + O2- -2.0 +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sr2+ Sr0 1 0.00000000 0.00000000 0.00000000 1 + Ti4+ Ti1 1 0.50000000 0.50000000 0.50000000 1 + O2- O2 1 0.50000000 0.00000000 0.50000000 1 + O2- O3 1 0.50000000 0.50000000 0.00000000 1 + O2- O4 1 0.00000000 0.50000000 0.50000000 1