From 36b300008443821c38d5befaf84ee9086996e8ef Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 27 Oct 2024 10:15:50 -0400 Subject: [PATCH] Add MP files --- tests/data/cif/sources/MP/GaN.cif | 35 ++++++++++++++++ tests/data/cif/sources/MP/LiFeP2O7.cif | 55 ++++++++++++++++++++++++++ 2 files changed, 90 insertions(+) create mode 100644 tests/data/cif/sources/MP/GaN.cif create mode 100644 tests/data/cif/sources/MP/LiFeP2O7.cif diff --git a/tests/data/cif/sources/MP/GaN.cif b/tests/data/cif/sources/MP/GaN.cif new file mode 100644 index 0000000..20ce4e7 --- /dev/null +++ b/tests/data/cif/sources/MP/GaN.cif @@ -0,0 +1,35 @@ +# generated using pymatgen +data_GaN +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.18893040 +_cell_length_b 3.18893040 +_cell_length_c 5.19235725 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 120.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GaN +_chemical_formula_sum 'Ga2 N2' +_cell_volume 45.72832351 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_type_symbol + _atom_type_oxidation_number + Ga3+ 3.0 + N3- -3.0 +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 + Ga3+ Ga0 1 0.66666667 0.33333333 0.49908371 1 + Ga3+ Ga1 1 0.33333333 0.66666667 0.99908371 1 + N3- N2 1 0.66666667 0.33333333 0.87591629 1 + N3- N3 1 0.33333333 0.66666667 0.37591629 1 diff --git a/tests/data/cif/sources/MP/LiFeP2O7.cif b/tests/data/cif/sources/MP/LiFeP2O7.cif new file mode 100644 index 0000000..0c68bb6 --- /dev/null +++ b/tests/data/cif/sources/MP/LiFeP2O7.cif @@ -0,0 +1,55 @@ +# generated using pymatgen +data_LiFeP2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.82762213 +_cell_length_b 8.07703221 +_cell_length_c 6.96158233 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 109.45942315 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiFeP2O7 +_chemical_formula_sum 'Li2 Fe2 P4 O14' +_cell_volume 255.94602695 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_type_symbol + _atom_type_oxidation_number + Li+ 1.0 + Fe3+ 3.0 + P5+ 5.0 + 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 + Li+ Li0 1 0.17294612 0.13915679 0.66463828 1 + Li+ Li1 1 0.82705388 0.63915679 0.33536172 1 + Fe3+ Fe2 1 0.78050669 0.99792751 0.26550646 1 + Fe3+ Fe3 1 0.21949331 0.49792751 0.73449354 1 + P5+ P4 1 0.20548570 0.21297560 0.08083707 1 + P5+ P5 1 0.79451430 0.71297560 0.91916293 1 + P5+ P6 1 0.40314469 0.81816472 0.52459157 1 + P5+ P7 1 0.59685531 0.31816472 0.47540843 1 + O2- O8 1 0.39732413 0.34503550 0.24224724 1 + O2- O9 1 0.93625658 0.17310480 0.13536771 1 + O2- O10 1 0.06374342 0.67310480 0.86463229 1 + O2- O11 1 0.13245826 0.30062499 0.87730694 1 + O2- O12 1 0.19101954 0.96249718 0.48190827 1 + O2- O13 1 0.24679036 0.65296590 0.51245875 1 + O2- O14 1 0.39487039 0.31718948 0.60127658 1 + O2- O15 1 0.80898046 0.46249718 0.51809173 1 + O2- O16 1 0.60267587 0.84503550 0.75775276 1 + O2- O17 1 0.60895046 0.56019754 0.91485876 1 + O2- O18 1 0.39104954 0.06019754 0.08514124 1 + O2- O19 1 0.60512961 0.81718948 0.39872342 1 + O2- O20 1 0.75320964 0.15296590 0.48754125 1 + O2- O21 1 0.86754174 0.80062499 0.12269306 1