Two-fixture control pack for the relax-to-anisotropy contract (quest 01a0878c, item 1). Fixture A: primitive bcc alpha-Fe, 1 atom, Im-3m (229), a = 2.8665 A (JCPDS 06-0696), the near-zero-MAE control. Fixture B: primitive L1_0 FePt, 2 atoms, P4/mmm (123), a = 2.723 A / c = 3.712 A (experimental ordered FePt), the positive-MAE control with intended c-axis easy direction. Each row carries the full CIF text, independent pymatgen+spglib validation (composition, space group at symprec 0.01/0.1, atom count, density, minimum pair distance, tetragonality) and the experimental lattice provenance. cif_file_id columns intentionally null: platform file upload is currently returning server errors (create_file 500 'Duplicate discriminator value undefined', SDK 400 'Invalid Content-Type header', 2026-09-09); upload as file assets and backfill this column when the endpoint is fixed.
| role | formula | n_atoms | c_over_a | cif_text | volume_A3 | fixture_id |
|---|---|---|---|---|---|---|
| near-zero-MAE control | Fe | 1 | 1 | data_Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48246182 _cell_length_b 2.48246182 _cell_length_c 2.48246182 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe _chemical_formula_sum Fe1 _cell_volume 11.77676049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 | 11.7768 | FIX-FE-BCC |
| positive-MAE control | FePt | 2 | 1.3632 | data_FePt _symmetry_space_group_name_H-M P4/mmm _cell_length_a 2.72300000 _cell_length_b 2.72300000 _cell_length_c 3.71200000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 123 _chemical_formula_structural FePt _chemical_formula_sum 'Fe1 Pt1' _cell_volume 27.52347405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 '-y, -x, z' 16 'y, -x, -z' 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 Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 0.50000000 0.50000000 0.50000000 1 | 27.5235 | FIX-FEPT-L10 |
| Column | Range | Mean | Filled |
|---|---|---|---|
| cif_file_id | 2 distinct | — | 100% |
| cif_text | 2 distinct | — | 100% |
| conventional_a_A | 2.723–2.866 | 2.795 | 100% |
| conventional_c_A | 3.712–3.712 | 3.712 | 50% |
| c_over_a | 1–1.363 | 1.182 | 100% |
| density_g_cm3 | 7.874–15.14 | 11.51 | 100% |
| fixture_id | 2 distinct | — | 100% |
| formula | 2 distinct | — | 100% |
| min_pair_distance_A | 2.482–2.674 | 2.578 | 100% |
| n_atoms | 1–2 | 1.5 | 100% |
| provenance | 2 distinct | — | 100% |
| role | 2 distinct | — | 100% |
| space_group_number | 123–229 | 176 | 100% |
| space_group_symbol | 2 distinct | — | 100% |
| validation_status | 1 distinct | — | 100% |
| volume_A3 | 11.78–27.52 | 19.65 | 100% |