raw/materials_project/materials_project-part-137.jsonl

{"cif": "# generated using pymatgen\ndata_Fe12N5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.41145378\n_cell_length_b   9.41145378\n_cell_length_c   4.30781700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999847\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe12N5\n_chemical_formula_sum   'Fe24 N10'\n_cell_volume   330.44661841\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.49284000  0.66561400  0.74768500  1.0\n  Fe  Fe1  1  0.17277500  0.50716000  0.74768500  1.0\n  Fe  Fe2  1  0.66561400  0.17277500  0.25231500  1.0\n  Fe  Fe3  1  0.82722500  0.49284000  0.25231500  1.0\n  Fe  Fe4  1  0.50716000  0.33438600  0.25231500  1.0\n  Fe  Fe5  1  0.82722500  0.33438600  0.74768500  1.0\n  Fe  Fe6  1  0.50716000  0.17277500  0.74768500  1.0\n  Fe  Fe7  1  0.66561400  0.49284000  0.74768500  1.0\n  Fe  Fe8  1  0.16576700  0.16576700  0.24603900  1.0\n  Fe  Fe9  1  0.83423300  0.00000000  0.24603900  1.0\n  Fe  Fe10  1  0.00000000  0.83423300  0.24603900  1.0\n  Fe  Fe11  1  0.83423300  0.83423300  0.75396100  1.0\n  Fe  Fe12  1  0.00000000  0.16576700  0.75396100  1.0\n  Fe  Fe13  1  0.16576700  0.00000000  0.75396100  1.0\n  Fe  Fe14  1  0.33438600  0.82722500  0.74768500  1.0\n  Fe  Fe15  1  0.49284000  0.82722500  0.25231500  1.0\n  Fe  Fe16  1  0.33438600  0.50716000  0.25231500  1.0\n  Fe  Fe17  1  0.17277500  0.66561400  0.25231500  1.0\n  Fe  Fe18  1  0.66372100  0.00000000  0.75472000  1.0\n  Fe  Fe19  1  0.00000000  0.66372100  0.75472000  1.0\n  Fe  Fe20  1  0.33627900  0.33627900  0.75472000  1.0\n  Fe  Fe21  1  0.00000000  0.33627900  0.24528000  1.0\n  Fe  Fe22  1  0.33627900  0.00000000  0.24528000  1.0\n  Fe  Fe23  1  0.66372100  0.66372100  0.24528000  1.0\n  N  N24  1  0.34266700  0.17133400  0.00000000  1.0\n  N  N25  1  0.82866600  0.65733300  0.00000000  1.0\n  N  N26  1  0.82866600  0.17133400  0.00000000  1.0\n  N  N27  1  0.65733300  0.82866600  0.00000000  1.0\n  N  N28  1  0.17133400  0.34266700  0.00000000  1.0\n  N  N29  1  0.17133400  0.82866600  0.00000000  1.0\n  N  N30  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N31  1  0.50000000  0.00000000  0.50000000  1.0\n  N  N32  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N33  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"Fe": 24.0, "N": 10.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe12N5", "identifiers": {"materials_project_id": "mp-27908"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.438944422764716, "energy_above_hull": 0.026315119264706865, "formation_energy_per_atom": -0.1589874358823522, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 41.8148075, "volume": 330.4466184121488}, "record_id": "mp-27908", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.411453783018487, "alpha": 90.0, "b": 9.411453783018487, "beta": 90.0, "c": 4.307817, "gamma": 119.99999847469034, "matrix": [[4.705727, -8.150558, 0.0], [4.705727, 8.150558, 0.0], [0.0, 0.0, 4.307817]], "pbc": [true, true, true], "volume": 330.4466184121488}, "properties": {}, "sites": [{"abc": [0.49284, 0.665614, 0.747685], "label": "Fe", "properties": {"magmom": 2.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.451368266058001, 1.408204507892, 3.220890153645]}, {"abc": [0.172775, 0.50716, 0.747685], "label": "Fe", "properties": {"magmom": 2.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1995884877450007, 2.7254243368300006, 3.220890153645]}, {"abc": [0.665614, 0.172775, 0.252315], "label": "Fe", "properties": {"magmom": 2.017}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.9452297538030003, -4.016912854162, 1.0869268463550001]}, {"abc": [0.827225, 0.49284, 0.252315], "label": "Fe", "properties": {"magmom": 2.016}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.211865512255001, -2.7254243368299997, 1.0869268463550001]}, {"abc": [0.50716, 0.334386, 0.252315], "label": "Fe", "properties": {"magmom": 2.016}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.960085733942001, -1.4082045078920005, 1.0869268463550001]}, {"abc": [0.827225, 0.334386, 0.747685], "label": "Fe", "properties": {"magmom": 2.016}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.466224246197001, -4.016912854161999, 3.220890153645]}, {"abc": [0.50716, 0.172775, 0.747685], "label": "Fe", "properties": {"magmom": 2.016}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1995884877450007, -2.7254243368300006, 3.220890153645]}, {"abc": [0.665614, 0.49284, 0.747685], "label": "Fe", "properties": {"magmom": 2.017}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.451368266058001, -1.408204507892, 3.220890153645]}, {"abc": [0.165767, 0.165767, 0.246039], "label": "Fe", "properties": {"magmom": 1.763}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5601084952180002, 0.0, 1.059890986863]}, {"abc": [0.834233, 0.0, 0.246039], "label": "Fe", "properties": {"magmom": 1.762}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.925672752391, -6.799464452014, 1.059890986863]}, {"abc": [0.0, 0.834233, 0.246039], "label": "Fe", "properties": {"magmom": 1.762}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.925672752391, 6.799464452014, 1.059890986863]}, {"abc": [0.834233, 0.834233, 0.753961], "label": "Fe", "properties": {"magmom": 1.762}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.851345504782, 0.0, 3.247926013137]}, {"abc": [0.0, 0.165767, 0.753961], "label": "Fe", "properties": {"magmom": 1.763}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7800542476090001, 1.351093547986, 3.247926013137]}, {"abc": [0.165767, 0.0, 0.753961], "label": "Fe", "properties": {"magmom": 1.762}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7800542476090001, -1.351093547986, 3.247926013137]}, {"abc": [0.334386, 0.827225, 0.747685], "label": "Fe", "properties": {"magmom": 2.015}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.466224246197001, 4.016912854161999, 3.220890153645]}, {"abc": [0.49284, 0.827225, 0.252315], "label": "Fe", "properties": {"magmom": 2.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.211865512255001, 2.7254243368299997, 1.0869268463550001]}, {"abc": [0.334386, 0.50716, 0.252315], "label": "Fe", "properties": {"magmom": 2.015}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.960085733942001, 1.4082045078920005, 1.0869268463550001]}, {"abc": [0.172775, 0.665614, 0.252315], "label": "Fe", "properties": {"magmom": 2.013}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.9452297538030003, 4.016912854162, 1.0869268463550001]}, {"abc": [0.663721, 0.0, 0.75472], "label": "Fe", "properties": {"magmom": 1.374}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1232898301670002, -5.409696506318, 3.25119564624]}, {"abc": [0.0, 0.663721, 0.75472], "label": "Fe", "properties": {"magmom": 1.372}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1232898301670002, 5.409696506318, 3.25119564624]}, {"abc": [0.336279, 0.336279, 0.75472], "label": "Fe", "properties": {"magmom": 1.374}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1648743396660004, 0.0, 3.25119564624]}, {"abc": [0.0, 0.336279, 0.24528], "label": "Fe", "properties": {"magmom": 1.373}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5824371698330002, 2.740861493682, 1.05662135376]}, {"abc": [0.336279, 0.0, 0.24528], "label": "Fe", "properties": {"magmom": 1.374}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5824371698330002, -2.740861493682, 1.05662135376]}, {"abc": [0.663721, 0.663721, 0.24528], "label": "Fe", "properties": {"magmom": 1.373}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.2465796603340005, 0.0, 1.05662135376]}, {"abc": [0.342667, 0.171334, 0.0], "label": "N", "properties": {"magmom": -0.063}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.4187483837270003, -1.3964595538139999, 0.0]}, {"abc": [0.828666, 0.657333, 0.0], "label": "N", "properties": {"magmom": -0.063}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.992705616273, -1.396459553814, 0.0]}, {"abc": [0.828666, 0.171334, 0.0], "label": "N", "properties": {"magmom": -0.063}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.705727, -5.357622591256, 0.0]}, {"abc": [0.657333, 0.828666, 0.0], "label": "N", "properties": {"magmom": -0.064}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.992705616273, 1.396459553814, 0.0]}, {"abc": [0.171334, 0.342667, 0.0], "label": "N", "properties": {"magmom": -0.064}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.4187483837270003, 1.3964595538139999, 0.0]}, {"abc": [0.171334, 0.828666, 0.0], "label": "N", "properties": {"magmom": -0.064}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.705727, 5.357622591256, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.069}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3528635, 4.075279, 2.1539085]}, {"abc": [0.5, 0.0, 0.5], "label": "N", "properties": {"magmom": -0.069}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3528635, -4.075279, 2.1539085]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.069}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.705727, 0.0, 2.1539085]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": -0.077}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.1539085]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2", "number": 162, "point_group": "-3m", "symbol": "P-31m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe24N11\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.96163995\n_cell_length_b   6.96163995\n_cell_length_c   14.15973502\n_cell_angle_alpha   89.95777340\n_cell_angle_beta   89.95777340\n_cell_angle_gamma   103.42870027\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe24N11\n_chemical_formula_sum   'Fe48 N22'\n_cell_volume   667.48090131\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.18365600  0.06203500  0.97224400  1.0\n  Fe  Fe1  1  0.19101400  0.06481300  0.63825700  1.0\n  Fe  Fe2  1  0.19373200  0.06870100  0.30373500  1.0\n  Fe  Fe3  1  0.68800400  0.06626800  0.86108900  1.0\n  Fe  Fe4  1  0.56485700  0.18641600  0.69426600  1.0\n  Fe  Fe5  1  0.68536900  0.06229700  0.52724200  1.0\n  Fe  Fe6  1  0.56498400  0.18561100  0.35904000  1.0\n  Fe  Fe7  1  0.68603800  0.06701100  0.19814800  1.0\n  Fe  Fe8  1  0.56610300  0.18976700  0.02987300  1.0\n  Fe  Fe9  1  0.43703400  0.31829900  0.85976300  1.0\n  Fe  Fe10  1  0.43555300  0.31426100  0.52737900  1.0\n  Fe  Fe11  1  0.44944900  0.31280500  0.19519900  1.0\n  Fe  Fe12  1  0.68573900  0.56444700  0.97262100  1.0\n  Fe  Fe13  1  0.06870100  0.19373200  0.80373500  1.0\n  Fe  Fe14  1  0.68170100  0.56296600  0.64023700  1.0\n  Fe  Fe15  1  0.06203500  0.18365600  0.47224400  1.0\n  Fe  Fe16  1  0.68719500  0.55055100  0.30480100  1.0\n  Fe  Fe17  1  0.06481300  0.19101400  0.13825700  1.0\n  Fe  Fe18  1  0.93770300  0.31463100  0.97275800  1.0\n  Fe  Fe19  1  0.81358400  0.43514300  0.80573400  1.0\n  Fe  Fe20  1  0.93373200  0.31199600  0.63891100  1.0\n  Fe  Fe21  1  0.81023300  0.43389700  0.47012700  1.0\n  Fe  Fe22  1  0.93298900  0.31396200  0.30185200  1.0\n  Fe  Fe23  1  0.81438900  0.43501600  0.14096000  1.0\n  Fe  Fe24  1  0.06701100  0.68603800  0.69814800  1.0\n  Fe  Fe25  1  0.18561100  0.56498400  0.85904000  1.0\n  Fe  Fe26  1  0.18976700  0.56610300  0.52987300  1.0\n  Fe  Fe27  1  0.06626800  0.68800400  0.36108900  1.0\n  Fe  Fe28  1  0.18641600  0.56485700  0.19426600  1.0\n  Fe  Fe29  1  0.06229700  0.68536900  0.02724200  1.0\n  Fe  Fe30  1  0.93518700  0.80898600  0.86174300  1.0\n  Fe  Fe31  1  0.93796500  0.81634400  0.52775600  1.0\n  Fe  Fe32  1  0.31280500  0.44944900  0.69519900  1.0\n  Fe  Fe33  1  0.31829900  0.43703400  0.35976300  1.0\n  Fe  Fe34  1  0.93129900  0.80626800  0.19626500  1.0\n  Fe  Fe35  1  0.31426100  0.43555300  0.02737900  1.0\n  Fe  Fe36  1  0.55055100  0.68719500  0.80480100  1.0\n  Fe  Fe37  1  0.56444700  0.68573900  0.47262100  1.0\n  Fe  Fe38  1  0.56296600  0.68170100  0.14023700  1.0\n  Fe  Fe39  1  0.43389700  0.81023300  0.97012700  1.0\n  Fe  Fe40  1  0.31396200  0.93298900  0.80185200  1.0\n  Fe  Fe41  1  0.43501600  0.81438900  0.64096000  1.0\n  Fe  Fe42  1  0.31463100  0.93770300  0.47275800  1.0\n  Fe  Fe43  1  0.31199600  0.93373200  0.13891100  1.0\n  Fe  Fe44  1  0.43514300  0.81358400  0.30573400  1.0\n  Fe  Fe45  1  0.80626800  0.93129900  0.69626500  1.0\n  Fe  Fe46  1  0.80898600  0.93518700  0.36174300  1.0\n  Fe  Fe47  1  0.81634400  0.93796500  0.02775600  1.0\n  N  N48  1  0.31921800  0.18377600  0.74847900  1.0\n  N  N49  1  0.31807600  0.18358900  0.41617900  1.0\n  N  N50  1  0.31847900  0.17804400  0.08222900  1.0\n  N  N51  1  0.67900000  0.31961500  0.91784700  1.0\n  N  N52  1  0.82106500  0.17893500  0.75000000  1.0\n  N  N53  1  0.68038500  0.32100000  0.58215300  1.0\n  N  N54  1  0.81546400  0.18079500  0.08722600  1.0\n  N  N55  1  0.81920500  0.18453600  0.41277400  1.0\n  N  N56  1  0.81622400  0.68078200  0.75152100  1.0\n  N  N57  1  0.81641100  0.68192400  0.08382100  1.0\n  N  N58  1  0.82195600  0.68152100  0.41777100  1.0\n  N  N59  1  0.18358900  0.31807600  0.91617900  1.0\n  N  N60  1  0.17804400  0.31847900  0.58222900  1.0\n  N  N61  1  0.18377600  0.31921800  0.24847900  1.0\n  N  N62  1  0.31961500  0.67900000  0.41784700  1.0\n  N  N63  1  0.32100000  0.68038500  0.08215300  1.0\n  N  N64  1  0.18453600  0.81920500  0.91277400  1.0\n  N  N65  1  0.18079500  0.81546400  0.58722600  1.0\n  N  N66  1  0.17893500  0.82106500  0.25000000  1.0\n  N  N67  1  0.68152100  0.82195600  0.91777100  1.0\n  N  N68  1  0.68192400  0.81641100  0.58382100  1.0\n  N  N69  1  0.68078200  0.81622400  0.25152100  1.0\n", "composition": {"Fe": 48.0, "N": 22.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe24N11", "identifiers": {"materials_project_id": "mp-684887"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.435217087876263, "energy_above_hull": 0.0498165222142859, "formation_energy_per_atom": 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"N", "occu": 1.0}], "xyz": [-0.7673945587850004, 6.500420395823, 12.995384972975]}, {"abc": [0.681924, 0.816411, 0.583821], "label": "N", "properties": {"magmom": -0.06}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.7348922421570001, 6.472616635953001, 8.266744809225]}, {"abc": [0.680782, 0.816224, 0.251521], "label": "N", "properties": {"magmom": -0.058}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.7401107546619996, 6.461287318063001, 3.561468191725]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2yc", "number": 15, "point_group": "2/m", "symbol": "C2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.75226010\n_cell_length_b   4.75226010\n_cell_length_c   4.32056700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000138\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2N\n_chemical_formula_sum   'Fe6 N3'\n_cell_volume   84.50293133\n_cell_formula_units_Z   3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.66974400  0.74799700  1.0\n  Fe  Fe1  1  0.66974400  0.00000000  0.74799700  1.0\n  Fe  Fe2  1  0.33025600  0.33025600  0.74799700  1.0\n  Fe  Fe3  1  0.66974400  0.66974400  0.25200300  1.0\n  Fe  Fe4  1  0.00000000  0.33025600  0.25200300  1.0\n  Fe  Fe5  1  0.33025600  0.00000000  0.25200300  1.0\n  N  N6  1  0.66666700  0.33333300  0.50000000  1.0\n  N  N7  1  0.33333300  0.66666700  0.50000000  1.0\n  N  N8  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 6.0, "N": 3.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe2N", "identifiers": {"materials_project_id": "mp-248"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.410072452303377, "energy_above_hull": 0.060405501388888894, "formation_energy_per_atom": -0.14936236277777779, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 8.9916732, "volume": 84.50293132536206}, "record_id": "mp-248", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.752260099256353, "alpha": 90.0, "b": 4.752260099256353, "beta": 90.0, "c": 4.320567, "gamma": 120.00000138181565, "matrix": [[2.37613, -4.115578, 0.0], [2.37613, 4.115578, 0.0], [0.0, 0.0, 4.320567]], "pbc": [true, true, true], "volume": 84.50293132536206}, "properties": {}, "sites": [{"abc": [0.0, 0.669744, 0.747997], "label": "Fe", "properties": {"magmom": 1.55}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.59139881072, 2.7563836720320003, 3.231771154299]}, {"abc": [0.669744, 0.0, 0.747997], "label": "Fe", "properties": {"magmom": 1.548}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.59139881072, -2.7563836720320003, 3.231771154299]}, {"abc": [0.330256, 0.330256, 0.747997], "label": "Fe", "properties": {"magmom": 1.554}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.56946237856, 0.0, 3.231771154299]}, {"abc": [0.669744, 0.669744, 0.252003], "label": "Fe", "properties": {"magmom": 1.552}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.18279762144, 0.0, 1.0887958457009999]}, {"abc": [0.0, 0.330256, 0.252003], "label": "Fe", "properties": {"magmom": 1.55}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.78473118928, 1.359194327968, 1.0887958457009999]}, {"abc": [0.330256, 0.0, 0.252003], "label": "Fe", "properties": {"magmom": 1.547}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.78473118928, -1.359194327968, 1.0887958457009999]}, {"abc": [0.666667, 0.333333, 0.5], "label": "N", "properties": {"magmom": -0.061}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.37613, -1.3718620770520003, 2.1602835]}, {"abc": [0.333333, 0.666667, 0.5], "label": "N", "properties": {"magmom": -0.061}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.37613, 1.3718620770520003, 2.1602835]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.062}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2", "number": 162, "point_group": "-3m", "symbol": "P-31m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.34744500\n_cell_length_b   4.74632500\n_cell_length_c   5.46840000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2N\n_chemical_formula_sum   'Fe8 N4'\n_cell_volume   112.83708127\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.25081800  0.08465700  0.87343400  1.0\n  Fe  Fe1  1  0.75081800  0.91534300  0.62656600  1.0\n  Fe  Fe2  1  0.24918200  0.58465700  0.62656600  1.0\n  Fe  Fe3  1  0.74918200  0.41534300  0.87343400  1.0\n  Fe  Fe4  1  0.25081800  0.58465700  0.12656600  1.0\n  Fe  Fe5  1  0.75081800  0.41534300  0.37343400  1.0\n  Fe  Fe6  1  0.24918200  0.08465700  0.37343400  1.0\n  Fe  Fe7  1  0.74918200  0.91534300  0.12656600  1.0\n  N  N8  1  0.50000000  0.75000000  0.86506600  1.0\n  N  N9  1  0.00000000  0.25000000  0.63493400  1.0\n  N  N10  1  0.50000000  0.25000000  0.13493400  1.0\n  N  N11  1  0.00000000  0.75000000  0.36506600  1.0\n", "composition": {"Fe": 8.0, "N": 4.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe2N", "identifiers": {"materials_project_id": "mp-21476"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.399137901839459, "energy_above_hull": 0.056840972499999864, "formation_energy_per_atom": -0.15292689166666662, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 12.0003146, "volume": 112.83708126722532}, "record_id": "mp-21476", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.347445, "alpha": 90.0, "b": 4.746325, "beta": 90.0, "c": 5.4684, "gamma": 90.0, "matrix": [[4.347445, 0.0, 0.0], [0.0, 4.746325, 0.0], [0.0, 0.0, 5.4684]], "pbc": [true, true, true], "volume": 112.83708126722532}, "properties": {}, "sites": [{"abc": [0.250818, 0.084657, 0.873434], "label": "Fe", "properties": {"magmom": 1.521}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.0904174600099998, 0.40180963552499993, 4.7762864856]}, {"abc": [0.750818, 0.915343, 0.626566], "label": "Fe", "properties": {"magmom": 1.573}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2641399600099996, 4.344515364475, 3.4263135144]}, {"abc": [0.249182, 0.584657, 0.626566], "label": "Fe", "properties": {"magmom": 1.569}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.08330503999, 2.7749721355249997, 3.4263135144]}, {"abc": [0.749182, 0.415343, 0.873434], "label": "Fe", "properties": {"magmom": 1.532}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2570275399899997, 1.971352864475, 4.7762864856]}, {"abc": [0.250818, 0.584657, 0.126566], "label": "Fe", "properties": {"magmom": 1.532}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.0904174600099998, 2.7749721355249997, 0.6921135144]}, {"abc": [0.750818, 0.415343, 0.373434], "label": "Fe", "properties": {"magmom": 1.569}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2641399600099996, 1.971352864475, 2.0420864856]}, {"abc": [0.249182, 0.084657, 0.373434], "label": "Fe", "properties": {"magmom": 1.573}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.08330503999, 0.40180963552499993, 2.0420864856]}, {"abc": [0.749182, 0.915343, 0.126566], "label": "Fe", "properties": {"magmom": 1.521}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2570275399899997, 4.344515364475, 0.6921135144]}, {"abc": [0.5, 0.75, 0.865066], "label": "N", "properties": {"magmom": -0.063}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1737225, 3.55974375, 4.7305269143999995]}, {"abc": [0.0, 0.25, 0.634934], "label": "N", "properties": {"magmom": -0.061}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 1.18658125, 3.4720730856]}, {"abc": [0.5, 0.25, 0.134934], "label": "N", "properties": {"magmom": -0.063}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.1737225, 1.18658125, 0.7378730856]}, {"abc": [0.0, 0.75, 0.365066], "label": "N", "properties": {"magmom": -0.061}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 3.55974375, 1.9963269144]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2n 2ab", "number": 60, "point_group": "mmm", "symbol": "Pbcn", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.43171539\n_cell_length_b   4.92826214\n_cell_length_c   8.59858146\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2N\n_chemical_formula_sum   'Fe12 N6'\n_cell_volume   187.79865263\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.26728099  0.16883634  0.59000271  1.0\n  Fe  Fe1  1  0.76728099  0.33116366  0.40999729  1.0\n  Fe  Fe2  1  0.23307997  0.65687350  0.08287976  1.0\n  Fe  Fe3  1  0.23271901  0.66883634  0.40999729  1.0\n  Fe  Fe4  1  0.26971514  0.66836335  0.74422042  1.0\n  Fe  Fe5  1  0.76971514  0.83163665  0.25577958  1.0\n  Fe  Fe6  1  0.73271901  0.83116366  0.59000271  1.0\n  Fe  Fe7  1  0.26692003  0.15687350  0.91712024  1.0\n  Fe  Fe8  1  0.23028486  0.16836335  0.25577958  1.0\n  Fe  Fe9  1  0.73028486  0.33163665  0.74422042  1.0\n  Fe  Fe10  1  0.76692003  0.34312650  0.08287976  1.0\n  Fe  Fe11  1  0.73307997  0.84312650  0.91712024  1.0\n  N  N12  1  -0.00000000  -0.00000000  0.75156753  1.0\n  N  N13  1  -0.00000000  0.50000000  0.58304099  1.0\n  N  N14  1  0.50000000  -0.00000000  0.41695901  1.0\n  N  N15  1  -0.00000000  -0.00000000  0.08086485  1.0\n  N  N16  1  0.50000000  0.50000000  0.91913515  1.0\n  N  N17  1  0.50000000  0.50000000  0.24843247  1.0\n", "composition": {"Fe": 12.0, "N": 6.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe2N", "identifiers": {"materials_project_id": "mp-684744"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.668555229433646, "energy_above_hull": 0.057325703611113, "formation_energy_per_atom": -0.1524421605555533, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 38.080029, "volume": 187.7986526344267}, "record_id": "mp-684744", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.43171539, "alpha": 90.0, "b": 4.92826214, "beta": 90.0, "c": 8.59858146, "gamma": 90.0, "matrix": [[4.43171539, 0.0, 0.0], [0.0, 4.92826214, 0.0], [0.0, 0.0, 8.59858146]], "pbc": [true, true, true], "volume": 187.7986526344267}, "properties": {}, "sites": [{"abc": [0.26728099, 0.16883634, 0.59000271], "label": "Fe", "properties": {"magmom": 3.13}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.184513276837436, 0.8320697422781677, 5.073186363555757]}, {"abc": [0.76728099, 0.33116366, 0.40999729], "label": "Fe", "properties": {"magmom": 3.13}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4003709718374364, 1.6320613277218325, 3.5253950964442438]}, {"abc": [0.23307997, 0.6568735, 0.08287976], "label": "Fe", "properties": {"magmom": 3.139}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.0329440901497382, 3.23724480081929, 0.7126483677452495]}, {"abc": [0.23271901, 0.66883634, 0.40999729], "label": "Fe", "properties": {"magmom": 3.13}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.031344418162564, 3.296200812278168, 3.5253950964442438]}, {"abc": [0.26971514, 0.66836335, 0.74422042], "label": "Fe", "properties": {"magmom": 3.148}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1953007368540047, 3.293869793568569, 6.3992399055654134]}, {"abc": [0.76971514, 0.83163665, 0.25577958], "label": "Fe", "properties": {"magmom": 3.148}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.4111584318540045, 4.098523416431431, 2.1993415544345867]}, {"abc": [0.73271901, 0.83116366, 0.59000271], "label": "Fe", "properties": {"magmom": 3.13}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2472021131625635, 4.096192397721833, 5.073186363555757]}, {"abc": [0.26692003, 0.1568735, 0.91712024], "label": "Fe", "properties": {"magmom": 3.139}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1829136048502615, 0.77311373081929, 7.885933092254751]}, {"abc": [0.23028486, 0.16836335, 0.25577958], "label": "Fe", "properties": {"magmom": 3.148}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.0205569581459955, 0.829738723568569, 2.1993415544345867]}, {"abc": [0.73028486, 0.33163665, 0.74422042], "label": "Fe", "properties": {"magmom": 3.148}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2364146531459954, 1.634392346431431, 6.3992399055654134]}, {"abc": [0.76692003, 0.3431265, 0.08287976], "label": "Fe", "properties": {"magmom": 3.139}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3987712998502615, 1.6910173391807102, 0.7126483677452495]}, {"abc": [0.73307997, 0.8431265, 0.91712024], "label": "Fe", "properties": {"magmom": 3.139}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.2488017851497384, 4.15514840918071, 7.885933092254751]}, {"abc": [-0.0, -0.0, 0.75156753], "label": "N", "properties": {"magmom": 0.207}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 6.462414629395994]}, {"abc": [-0.0, 0.5, 0.58304099], "label": "N", "properties": {"magmom": 0.169}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.46413107, 5.013325447034045]}, {"abc": [0.5, -0.0, 0.41695901], "label": "N", "properties": {"magmom": 0.169}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.215857695, 0.0, 3.5852560129659548]}, {"abc": [-0.0, -0.0, 0.08086485], "label": "N", "properties": {"magmom": 0.162}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.695322999975681]}, {"abc": [0.5, 0.5, 0.91913515], "label": "N", "properties": {"magmom": 0.162}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.215857695, 2.46413107, 7.903258460024319]}, {"abc": [0.5, 0.5, 0.24843247], "label": "N", "properties": {"magmom": 0.207}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.215857695, 2.46413107, 2.1361668306040063]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab", "number": 18, "point_group": "222", "symbol": "P2_12_12", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.61613869\n_cell_length_b   2.61566500\n_cell_length_c   4.70994300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   60.00597671\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2N\n_chemical_formula_sum   'Fe2 N1'\n_cell_volume   27.91356587\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.99996400  0.00001800  0.48907700  1.0\n  Fe  Fe1  1  0.99996400  0.00001800  0.01092300  1.0\n  N  N2  1  0.33347100  0.33326400  0.75000000  1.0\n", "composition": {"Fe": 2.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe2N", "identifiers": {"materials_project_id": "mp-1224686"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.4775212227567955, "energy_above_hull": 0.2750729191666661, "formation_energy_per_atom": 0.06530505499999961, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.7814505, "volume": 27.913565868471654}, "record_id": "mp-1224686", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.616138687594754, "alpha": 90.0, "b": 2.615665, "beta": 90.0, "c": 4.709943, "gamma": 60.005976712562465, "matrix": [[-1.307833, -2.265779, 0.0], [-2.615665, 0.0, 0.0], [0.0, 0.0, -4.709943]], "pbc": [true, true, true], "volume": 27.913565868471654}, "properties": {}, "sites": [{"abc": [0.999964, 1.8e-05, 0.489077], "label": "Fe", "properties": {"magmom": 0.951}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.307832999982, -2.265697431956, -2.303524792611]}, {"abc": [0.999964, 1.8e-05, 0.010923], "label": "Fe", "properties": {"magmom": 0.953}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.307832999982, -2.265697431956, -0.051446707389]}, {"abc": [0.333471, 0.333264, 0.75], "label": "N", "properties": {"magmom": -0.097}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.307831358903, -0.7555715889090001, -3.53245725]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.82736755\n_cell_length_b   2.82736755\n_cell_length_c   4.19318200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998959\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2N\n_chemical_formula_sum   'Fe2 N1'\n_cell_volume   29.02945819\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.33333300  0.66666700  0.24624000  1.0\n  Fe  Fe1  1  0.66666700  0.33333300  0.75376000  1.0\n  N  N2  1  0.00000000  0.00000000  0.50000000  1.0\n", "composition": {"Fe": 2.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe2N", "identifiers": {"materials_project_id": "mp-1224698"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.19008532080506, "energy_above_hull": 0.17258652916666684, "formation_energy_per_atom": -0.03718133499999965, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.9192986, "volume": 29.029458187423295}, "record_id": "mp-1224698", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.8273675549952824, "alpha": 90.0, "b": 2.8273675549952824, "beta": 90.0, "c": 4.193182, "gamma": 119.99998958703623, "matrix": [[1.413684, -2.448572, 0.0], [1.413684, 2.448572, 0.0], [0.0, 0.0, 4.193182]], "pbc": [true, true, true], "volume": 29.029458187423295}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.24624], "label": "Fe", "properties": {"magmom": 1.961}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.413684, 0.8161922990480001, 1.03252913568]}, {"abc": [0.666667, 0.333333, 0.75376], "label": "Fe", "properties": {"magmom": 1.961}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.413684, -0.8161922990480001, 3.1606528643200003]}, {"abc": [0.0, 0.0, 0.5], "label": "N", "properties": {"magmom": 0.012}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.096591]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-P 3 2\"", "number": 164, "point_group": "-3m", "symbol": "P-3m1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.68140678\n_cell_length_b   4.68143369\n_cell_length_c   4.29976725\n_cell_angle_alpha   90.00064796\n_cell_angle_beta   90.00067763\n_cell_angle_gamma   119.99539841\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3N\n_chemical_formula_sum   'Fe6 N2'\n_cell_volume   81.61142697\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.34511428  0.01168147  0.24984222  1.0\n  Fe  Fe1  1  0.66657021  0.01165656  0.75012828  1.0\n  Fe  Fe2  1  0.34508595  0.33345180  0.75012555  1.0\n  Fe  Fe3  1  0.98833138  0.65488630  0.75014607  1.0\n  Fe  Fe4  1  0.66654226  0.65489717  0.24986925  1.0\n  Fe  Fe5  1  0.98834702  0.33343200  0.24986275  1.0\n  N  N6  1  0.33334200  0.66666501  0.49991034  1.0\n  N  N7  1  1.00000291  -0.00000531  0.00011455  1.0\n", "composition": {"Fe": 6.0, "N": 2.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe3N", "identifiers": {"materials_project_id": "mp-1804"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.387619520610283, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.1577790824999994, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 14.6286057, "volume": 81.61142696835877}, "record_id": "mp-1804", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.681406783563302, "alpha": 90.00064795565434, "b": 4.681433693205582, "beta": 90.00067762834676, "c": 4.299767250293045, "gamma": 119.99539840879213, "matrix": [[4.68140678, 0.00018054, -2.771e-05], [-2.34054759, 4.05433822, -2.594e-05], [-2.54e-05, -4.33e-05, 4.29976725]], "pbc": [true, true, true], "volume": 81.61142696835876}, "properties": {}, "sites": [{"abc": [0.34511428, 0.01168147, 0.24984222], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5882729478182729, 0.04741211905076859, 1.0742535290892645]}, {"abc": [0.66657021, 0.01165656, 0.75012828], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.093184513766021, 0.047347498752912595, 3.2253582386111446]}, {"abc": [0.34508595, 0.3334518, 0.75012555], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8350088459526088, 1.3519561986488942, 3.2253470612068713]}, {"abc": [0.98833138, 0.6548863, 0.75014607], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.093969618319561, 2.6552765078669003, 3.225409130089046]}, {"abc": [0.66654226, 0.65489717, 0.24986925], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5875311155002527, 2.655284144701933, 1.0743441600134482]}, {"abc": [0.98834702, 0.333432, 0.24986275], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.8464346298780647, 1.352013718484956, 1.0743156331229333]}, {"abc": [0.333342, 0.66666501, 0.49991034], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.00013561864329815354, 2.7029239654266406, 2.1494715776711857]}, {"abc": [1.00000291, -5.31e-06, 0.00011455], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.681432828291863, 0.0001590070294082, 0.00046482839559280014]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c 2c", "number": 182, "point_group": "622", "symbol": "P6_322", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.65689220\n_cell_length_b   4.65689220\n_cell_length_c   17.23102400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000277\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3N\n_chemical_formula_sum   'Fe24 N8'\n_cell_volume   323.61904770\n_cell_formula_units_Z   8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00595400  0.33966100  0.93771600  1.0\n  Fe  Fe1  1  0.99956200  0.32771100  0.18733400  1.0\n  Fe  Fe2  1  0.00006200  0.32592800  0.68764800  1.0\n  Fe  Fe3  1  0.33370700  0.33966100  0.06228400  1.0\n  Fe  Fe4  1  0.32670500  0.32684200  0.56258900  1.0\n  Fe  Fe5  1  0.32586600  0.32592800  0.31235200  1.0\n  Fe  Fe6  1  0.32815000  0.32771100  0.81266600  1.0\n  Fe  Fe7  1  0.66033900  0.66629300  0.93771600  1.0\n  Fe  Fe8  1  0.67228900  0.67185000  0.18733400  1.0\n  Fe  Fe9  1  0.67407200  0.67413400  0.68764800  1.0\n  Fe  Fe10  1  0.67315800  0.67329500  0.43741100  1.0\n  Fe  Fe11  1  0.33370700  0.99404600  0.93771600  1.0\n  Fe  Fe12  1  0.32815000  0.00043800  0.18733400  1.0\n  Fe  Fe13  1  0.32670500  0.99986300  0.43741100  1.0\n  Fe  Fe14  1  0.32586600  0.99993800  0.68764800  1.0\n  Fe  Fe15  1  0.66033900  0.99404600  0.06228400  1.0\n  Fe  Fe16  1  0.67407200  0.99993800  0.31235200  1.0\n  Fe  Fe17  1  0.67315800  0.99986300  0.56258900  1.0\n  Fe  Fe18  1  0.67228900  0.00043800  0.81266600  1.0\n  Fe  Fe19  1  0.00595400  0.66629300  0.06228400  1.0\n  Fe  Fe20  1  0.00006200  0.67413400  0.31235200  1.0\n  Fe  Fe21  1  0.00013700  0.67329500  0.56258900  1.0\n  Fe  Fe22  1  0.99956200  0.67185000  0.81266600  1.0\n  Fe  Fe23  1  0.00013700  0.32684200  0.43741100  1.0\n  N  N24  1  0.33333300  0.66666700  0.24946100  1.0\n  N  N25  1  0.33333300  0.66666700  0.50000000  1.0\n  N  N26  1  0.33333300  0.66666700  0.75053900  1.0\n  N  N27  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N28  1  0.66666700  0.33333300  0.12464900  1.0\n  N  N29  1  0.66666700  0.33333300  0.37499800  1.0\n  N  N30  1  0.66666700  0.33333300  0.62500200  1.0\n  N  N31  1  0.66666700  0.33333300  0.87535100  1.0\n", "composition": {"Fe": 24.0, "N": 8.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe3N", "identifiers": {"materials_project_id": "mp-673635"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.452146902530242, "energy_above_hull": 0.002994857187500699, "formation_energy_per_atom": -0.1547842253124987, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 47.8906698, "volume": 323.6190476983749}, "record_id": "mp-673635", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.656892195132393, "alpha": 90.0, "b": 4.656892195132393, "beta": 90.0, "c": 17.231024, "gamma": 120.000002772204, "matrix": [[2.328446, -4.032987, 0.0], [2.328446, 4.032987, 0.0], [0.0, 0.0, 17.231024]], "pbc": [true, true, true], "volume": 323.6190476983749}, "properties": {}, "sites": [{"abc": [0.005954, 0.339661, 0.937716], "label": "Fe", "properties": {"magmom": 2.01}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.80474586429, 1.3458359928090002, 16.157806901184003]}, {"abc": [0.999562, 0.327711, 0.187334], "label": "Fe", "properties": {"magmom": 2.013}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.090483507758, -2.709566348937, 3.2279566500160004]}, {"abc": [6.2e-05, 0.325928, 0.687648], "label": "Fe", "properties": {"magmom": 2.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.75905011154, 1.314213341742, 11.848879191552001]}, {"abc": [0.333707, 0.339661, 0.062284], "label": "Fe", "properties": {"magmom": 2.012}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.567901026128, 0.024012404598000137, 1.0732170988160001]}, {"abc": [0.326705, 0.326842, 0.562589], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.521748897962, 0.0005525192189999029, 9.693984561136]}, {"abc": [0.325866, 0.325928, 0.312352], "label": "Fe", "properties": {"magmom": 2.084}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.517667132124, 0.0002500451939999593, 5.382144808448]}, {"abc": [0.32815, 0.327711, 0.812666], "label": "Fe", "properties": {"magmom": 2.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.527136922006, -0.00177048129300017, 14.003067349984]}, {"abc": [0.660339, 0.666293, 0.937716], "label": "Fe", "properties": {"magmom": 2.011}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.088990973872, 0.024012404597999915, 16.157806901184003]}, {"abc": [0.672289, 0.67185, 0.187334], "label": "Fe", "properties": {"magmom": 2.013}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.129755077994, -0.00177048129300017, 3.2279566500160004]}, {"abc": [0.674072, 0.674134, 0.687648], "label": "Fe", "properties": {"magmom": 2.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.139224867876, 0.0002500451939999593, 11.848879191552001]}, {"abc": [0.673158, 0.673295, 0.437411], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.135143102038, 0.0005525192189996808, 7.537039438864]}, {"abc": [0.333707, 0.994046, 0.937716], "label": "Fe", "properties": {"magmom": 2.009}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.091601161838, 2.663138602593, 16.157806901184003]}, {"abc": [0.32815, 0.000438, 0.187334], "label": "Fe", "properties": {"magmom": 2.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.765099414248, -1.321658235744, 3.2279566500160004]}, {"abc": [0.326705, 0.999863, 0.437411], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.088841953328, 2.714837462946, 7.537039438864]}, {"abc": [0.325866, 0.999938, 0.687648], "label": "Fe", "properties": {"magmom": 2.086}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.087063020584, 2.7185236130640003, 11.848879191552001]}, {"abc": [0.660339, 0.994046, 0.062284], "label": "Fe", "properties": {"magmom": 2.01}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.85214613571, 1.3458359928089996, 1.0732170988160001]}, {"abc": [0.674072, 0.999938, 0.312352], "label": "Fe", "properties": {"magmom": 2.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.89784188846, 1.314213341742, 5.382144808448]}, {"abc": [0.673158, 0.999863, 0.562589], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.895539055366, 1.3175970178349998, 9.693984561136]}, {"abc": [0.672289, 0.000438, 0.812666], "label": "Fe", "properties": {"magmom": 2.013}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.566408492242, -2.7095663489370003, 14.003067349984]}, {"abc": [0.005954, 0.666293, 0.062284], "label": "Fe", "properties": {"magmom": 2.01}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.565290838162, 2.6631386025930004, 1.0732170988160001]}, {"abc": [6.2e-05, 0.674134, 0.312352], "label": "Fe", "properties": {"magmom": 2.086}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.569828979416, 2.7185236130640003, 5.382144808448]}, {"abc": [0.000137, 0.673295, 0.562589], "label": "Fe", "properties": {"magmom": 2.074}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5680500466719998, 2.714837462946, 9.693984561136]}, {"abc": [0.999562, 0.67185, 0.812666], "label": "Fe", "properties": {"magmom": 2.015}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.8917925857519995, -1.321658235744, 14.003067349984]}, {"abc": [0.000137, 0.326842, 0.437411], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.761352944634, 1.3175970178350003, 7.537039438864]}, {"abc": [0.333333, 0.666667, 0.249461], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, 1.3443316886580003, 4.298468478064001]}, {"abc": [0.333333, 0.666667, 0.5], "label": "N", "properties": {"magmom": -0.066}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, 1.3443316886580003, 8.615512]}, {"abc": [0.333333, 0.666667, 0.750539], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, 1.3443316886580003, 12.932555521936]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.081}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.124649], "label": "N", "properties": {"magmom": -0.078}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, -1.3443316886580003, 2.147829910576]}, {"abc": [0.666667, 0.333333, 0.374998], "label": "N", "properties": {"magmom": -0.068}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, -1.3443316886580003, 6.461599537952001]}, {"abc": [0.666667, 0.333333, 0.625002], "label": "N", "properties": {"magmom": -0.068}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, -1.3443316886580003, 10.769424462048]}, {"abc": [0.666667, 0.333333, 0.875351], "label": "N", "properties": {"magmom": -0.078}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.328446, -1.3443316886580003, 15.083194089424001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 2", "number": 149, "point_group": "32", "symbol": "P312", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.47103200\n_cell_length_b   4.94051700\n_cell_length_c   7.07031200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3N\n_chemical_formula_sum   'Fe12 N4'\n_cell_volume   156.17760373\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.68445200  0.55633600  0.25000000  1.0\n  Fe  Fe1  1  0.81554800  0.05633600  0.25000000  1.0\n  Fe  Fe2  1  0.31554800  0.44366400  0.75000000  1.0\n  Fe  Fe3  1  0.18445200  0.94366400  0.75000000  1.0\n  Fe  Fe4  1  0.18645000  0.67293400  0.42444300  1.0\n  Fe  Fe5  1  0.31355000  0.17293400  0.07555700  1.0\n  Fe  Fe6  1  0.81355000  0.32706600  0.92444300  1.0\n  Fe  Fe7  1  0.68645000  0.82706600  0.57555700  1.0\n  Fe  Fe8  1  0.81355000  0.32706600  0.57555700  1.0\n  Fe  Fe9  1  0.68645000  0.82706600  0.92444300  1.0\n  Fe  Fe10  1  0.18645000  0.67293400  0.07555700  1.0\n  Fe  Fe11  1  0.31355000  0.17293400  0.42444300  1.0\n  N  N12  1  0.43297500  0.88297300  0.25000000  1.0\n  N  N13  1  0.06702500  0.38297300  0.25000000  1.0\n  N  N14  1  0.56702500  0.11702700  0.75000000  1.0\n  N  N15  1  0.93297500  0.61702700  0.75000000  1.0\n", "composition": {"Fe": 12.0, "N": 4.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe3N", "identifiers": {"materials_project_id": "mp-1188353"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.720878750539418, "energy_above_hull": 0.12642038125, "formation_energy_per_atom": -0.0313587012499994, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 22.8461488, "volume": 156.17760373045238}, "record_id": "mp-1188353", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.471032, "alpha": 90.0, "b": 4.940517, "beta": 90.0, "c": 7.070312, "gamma": 90.0, "matrix": [[0.0, 0.0, 4.471032], [4.940517, 0.0, 0.0], [0.0, 7.070312, 0.0]], "pbc": [true, true, true], "volume": 156.17760373045238}, "properties": {}, "sites": [{"abc": [0.684452, 0.556336, 0.25], "label": "Fe", "properties": {"magmom": 2.038}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.748587465712, 1.767578, 3.060206794464]}, {"abc": [0.815548, 0.056336, 0.25], "label": "Fe", "properties": {"magmom": 2.038}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.278328965712, 1.767578, 3.6463412055360003]}, {"abc": [0.315548, 0.443664, 0.75], "label": "Fe", "properties": {"magmom": 2.038}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.191929534288, 5.302734, 1.410825205536]}, {"abc": [0.184452, 0.943664, 0.75], "label": "Fe", "properties": {"magmom": 2.038}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.6621880342879995, 5.302734, 0.8246907944640001]}, {"abc": [0.18645, 0.672934, 0.424443], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3246418668780002, 3.0009444362160003, 0.8336239164]}, {"abc": [0.31355, 0.172934, 0.075557], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.854383366878, 0.534211563784, 1.4018920836]}, {"abc": [0.81355, 0.327066, 0.924443], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.615875133122, 6.5361004362160005, 3.6374080836]}, {"abc": [0.68645, 0.827066, 0.575557], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.0861336331219995, 4.0693675637840006, 3.0691399164]}, {"abc": [0.81355, 0.327066, 0.575557], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.615875133122, 4.0693675637840006, 3.6374080836]}, {"abc": [0.68645, 0.827066, 0.924443], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.0861336331219995, 6.5361004362160005, 3.0691399164]}, {"abc": [0.18645, 0.672934, 0.075557], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3246418668780002, 0.534211563784, 0.8336239164]}, {"abc": [0.31355, 0.172934, 0.424443], "label": "Fe", "properties": {"magmom": 1.904}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.854383366878, 3.0009444362160003, 1.4018920836]}, {"abc": [0.432975, 0.882973, 0.25], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.362343117041, 1.767578, 1.9358450802]}, {"abc": [0.067025, 0.382973, 0.25], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.892084617041, 1.767578, 0.2996709198]}, {"abc": [0.567025, 0.117027, 0.75], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.578173882959, 5.302734, 2.5351869198]}, {"abc": [0.932975, 0.617027, 0.75], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.0484323829589997, 5.302734, 4.1713610802000005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.67367300\n_cell_length_b   3.67367300\n_cell_length_c   3.67367300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4N\n_chemical_formula_sum   'Fe4 N1'\n_cell_volume   49.57942539\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0\n  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N4  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Fe": 4.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe4N", "identifiers": {"materials_project_id": "mp-535"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.950674834594608, "energy_above_hull": 0.06999223100000052, "formation_energy_per_atom": -0.056231034999999, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 7.2631405, "volume": 49.57942539378047}, "record_id": "mp-535", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.673673, "alpha": 90.0, "b": 3.673673, "beta": 90.0, "c": 3.673673, "gamma": 90.0, "matrix": [[3.673673, 0.0, 0.0], [0.0, 3.673673, 0.0], [0.0, 0.0, 3.673673]], "pbc": [true, true, true], "volume": 49.57942539378047}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 1.454}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.8368365, 1.8368365]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 1.454}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.8368365, 1.8368365, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.454}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.8368365, 0.0, 1.8368365]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.966}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.025}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8368365, 1.8368365, 1.8368365]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   8.58735387\n_cell_length_b   8.58735387\n_cell_length_c   8.58735399\n_cell_angle_alpha   17.24811679\n_cell_angle_beta   17.24811679\n_cell_angle_gamma   17.24811586\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4N\n_chemical_formula_sum   'Fe4 N1'\n_cell_volume   48.57970462\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.87144200  0.87144200  0.87144200  1.0\n  Fe  Fe1  1  0.12855800  0.12855800  0.12855800  1.0\n  Fe  Fe2  1  0.38143400  0.38143400  0.38143400  1.0\n  Fe  Fe3  1  0.61856600  0.61856600  0.61856600  1.0\n  N  N4  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 4.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe4N", "identifiers": {"materials_project_id": "mp-1225203"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 8.114291614366755, "energy_above_hull": 0.2152588790000003, "formation_energy_per_atom": 0.08903561300000148, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 6.4995342, "volume": 48.57970461574964}, "record_id": "mp-1225203", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.587353869487679, "alpha": 17.24811678742437, "b": 8.587353869487679, "beta": 17.24811678742437, "c": 8.587353988177847, "gamma": 17.248115859885225, "matrix": [[8.490261, -1.287678, 0.0], [8.490261, 1.287678, 0.0], [8.294965, 0.0, 2.221757]], "pbc": [true, true, true], "volume": 48.57970461574964}, "properties": {}, "sites": [{"abc": [0.871442, 0.871442, 0.871442], "label": "Fe", "properties": {"magmom": 2.406}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [22.026120942254, 0.0, 1.9361323635940002]}, {"abc": [0.128558, 0.128558, 0.128558], "label": "Fe", "properties": {"magmom": 2.406}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.249366057746, 0.0, 0.28562463640600005]}, {"abc": [0.381434, 0.381434, 0.381434], "label": "Fe", "properties": {"magmom": 0.921}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [9.640930108357999, 0.0, 0.8474536595380001]}, {"abc": [0.618566, 0.618566, 0.618566], "label": "Fe", "properties": {"magmom": 0.921}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [15.634556891642, 0.0, 1.374303340462]}, {"abc": [0.0, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.089}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"", "number": 166, "point_group": "-3m", "symbol": "R-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe8N\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.08580461\n_cell_length_b   5.08455520\n_cell_length_c   5.08455508\n_cell_angle_alpha   105.06659909\n_cell_angle_beta   111.71181916\n_cell_angle_gamma   111.71180939\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe8N\n_chemical_formula_sum   'Fe8 N1'\n_cell_volume   100.78516745\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.50000000  0.25000000  0.75000000  1.0\n  Fe  Fe1  1  -0.00000000  0.29861277  0.29861277  1.0\n  Fe  Fe2  1  0.00000000  0.70138723  0.70138723  1.0\n  Fe  Fe3  1  0.48213635  0.24106767  0.24106767  1.0\n  Fe  Fe4  1  0.00000000  0.24135287  0.75864713  1.0\n  Fe  Fe5  1  -0.00000000  0.75864713  0.24135287  1.0\n  Fe  Fe6  1  0.51786365  0.75893233  0.75893233  1.0\n  Fe  Fe7  1  0.50000000  0.75000000  0.25000000  1.0\n  N  N8  1  -0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"Fe": 8.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe8N", "identifiers": {"materials_project_id": "mp-555"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.591604264370009, "energy_above_hull": 0.0010915550000003549, "formation_energy_per_atom": -0.06903248166666742, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 21.0435155, "volume": 100.78516745114275}, "record_id": "mp-555", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.085804605376954, "alpha": 105.0665990873644, "b": 5.084555202765508, "beta": 111.7118191603381, "c": 5.084555079337247, "gamma": 111.71180938969106, "matrix": [[4.71788361, 0.0318077, -1.89893944], [-2.57375284, 4.19205161, -1.28654624], [0.019022, -0.03098423, 5.08442509]], "pbc": [true, true, true], "volume": 100.78516745114277}, "properties": {}, "sites": [{"abc": [0.5, 0.25, 0.75], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7297700950000001, 1.04067858, 2.5422125375]}, {"abc": [-0.0, 0.29861277, 0.29861277], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.7628752527368269, 1.2425478564984427, 1.1340951235229146]}, {"abc": [0.0, 0.70138723, 0.70138723], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.7918555872631732, 2.9185195235015575, 2.6637837264770856]}, {"abc": [0.48213635, 0.24106767, 0.24106767], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.658800172374281, 1.0184344663894995, -1.925160864502118e-06]}, {"abc": [0.0, 0.24135287, 0.75864713], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6067516488977909, 0.9882575900968608, 3.5467728748167824]}, {"abc": [-0.0, 0.75864713, 0.24135287], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.947979191102209, 3.172809789903139, 0.2511059751832171]}, {"abc": [0.51786365, 0.75893233, 0.75893233], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.5043525976257193, 3.1744406136105003, 1.8989413351608646]}, {"abc": [0.5, 0.75, 0.25], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.43338267500000016, 3.1521965, -0.6432731275000001]}, {"abc": [-0.0, 0.0, -0.0], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe8N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.18370994\n_cell_length_b   9.18370994\n_cell_length_c   4.68417068\n_cell_angle_alpha   89.98556771\n_cell_angle_beta   89.98556771\n_cell_angle_gamma   124.06654598\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe8N3\n_chemical_formula_sum   'Fe24 N9'\n_cell_volume   327.26723219\n_cell_formula_units_Z   3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.91561300  0.83261700  0.67235500  1.0\n  Fe  Fe1  1  0.66638200  0.08372800  0.16593600  1.0\n  Fe  Fe2  1  0.83466900  0.91262200  0.16197700  1.0\n  Fe  Fe3  1  0.83116000  0.42009800  0.33661900  1.0\n  Fe  Fe4  1  0.41949800  0.33291300  0.66284000  1.0\n  Fe  Fe5  1  0.57990200  0.16884000  0.66338100  1.0\n  Fe  Fe6  1  0.74952500  0.99829100  0.66566000  1.0\n  Fe  Fe7  1  0.74890400  0.49850900  0.82840500  1.0\n  Fe  Fe8  1  0.91627200  0.33361700  0.83406400  1.0\n  Fe  Fe9  1  0.58079200  0.66706900  0.83543000  1.0\n  Fe  Fe10  1  0.16920000  0.58306700  0.16069800  1.0\n  Fe  Fe11  1  0.33293100  0.41920800  0.16457000  1.0\n  Fe  Fe12  1  0.50149100  0.25109600  0.17159500  1.0\n  Fe  Fe13  1  0.50029500  0.74860700  0.32604500  1.0\n  Fe  Fe14  1  0.33052000  0.91435600  0.32913700  1.0\n  Fe  Fe15  1  0.66708700  0.58050200  0.33716000  1.0\n  Fe  Fe16  1  0.08564400  0.66948000  0.67086300  1.0\n  Fe  Fe17  1  0.25139300  0.49970500  0.67395500  1.0\n  Fe  Fe18  1  0.24702700  0.00198800  0.83853100  1.0\n  Fe  Fe19  1  0.08737800  0.16533100  0.83802300  1.0\n  Fe  Fe20  1  0.41693300  0.83080000  0.83930200  1.0\n  Fe  Fe21  1  0.99801200  0.75297300  0.16146900  1.0\n  Fe  Fe22  1  0.00170900  0.25047500  0.33434000  1.0\n  Fe  Fe23  1  0.16738300  0.08438700  0.32764500  1.0\n  N  N24  1  0.87867400  0.12132600  0.00000000  1.0\n  N  N25  1  0.95832800  0.54203300  0.99437200  1.0\n  N  N26  1  0.78804000  0.21196000  0.50000000  1.0\n  N  N27  1  0.70809900  0.79089900  0.50083200  1.0\n  N  N28  1  0.54132900  0.45867100  0.00000000  1.0\n  N  N29  1  0.45796700  0.04167200  0.00562800  1.0\n  N  N30  1  0.29514300  0.70485700  0.50000000  1.0\n  N  N31  1  0.12183200  0.87816800  0.50000000  1.0\n  N  N32  1  0.20910100  0.29190100  0.49916800  1.0\n", "composition": {"Fe": 24.0, "N": 9.0}, "description": "", "elements": ["Fe", "N"], "formula": "Fe8N3", "identifiers": {"materials_project_id": "mp-673174"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.440144068848253, "energy_above_hull": 0.017508316742423702, "formation_energy_per_atom": -0.15444952439393989, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 44.8375166, "volume": 327.26723218664796}, "record_id": "mp-673174", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.183709939459652, "alpha": 89.9855677117969, "b": 9.183709939459652, "beta": 89.9855677117969, "c": 4.68417067570728, "gamma": 124.06654598274044, "matrix": [[8.111237, 4.306781, 0.0], [-8.111237, 4.306781, 0.0], [0.0, 0.002516, 4.68417]], "pbc": [true, true, true], "volume": 327.26723218664796}, "properties": {}, "sites": [{"abc": [0.915613, 0.832617, 0.672355], "label": "Fe", "properties": {"magmom": 1.974}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6732002260519998, 7.53093539281, 3.14942512035]}, {"abc": [0.666382, 0.083728, 0.165936], "label": "Fe", "properties": {"magmom": 1.472}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.726044682997999, 3.230976990886, 0.7772724331199999]}, {"abc": [0.834669, 0.912622, 0.161977], "label": "Fe", "properties": {"magmom": 2.024}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6322952578610002, 7.525607214403, 0.7587278040900001]}, {"abc": [0.83116, 0.420098, 0.336619], "label": "Fe", "properties": {"magmom": 2.077}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.334221303694, 5.389741113902001, 1.57678062123]}, {"abc": [0.419498, 0.332913, 0.66284], "label": "Fe", "properties": {"magmom": 2.064}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7023114556449994, 3.242137104431, 3.1048552428]}, {"abc": [0.579902, 0.16884, 0.663381], "label": "Fe", "properties": {"magmom": 2.077}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3342213036939996, 3.226336886098, 3.1073893787699998]}, {"abc": [0.749525, 0.998291, 0.66566], "label": "Fe", "properties": {"magmom": 1.53}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.017799983541999, 7.529135540856, 3.1180646022]}, {"abc": [0.748904, 0.498509, 0.828405], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.0310131886150007, 5.374418874533, 3.8803898488499997]}, {"abc": [0.916272, 0.333617, 0.834064], "label": "Fe", "properties": {"magmom": 1.472}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.726052794234999, 5.385096702333, 3.90689756688]}, {"abc": [0.580792, 0.667069, 0.83543], "label": "Fe", "properties": {"magmom": 2.063}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6998131946489998, 5.376365987321001, 3.9132961431]}, {"abc": [0.1692, 0.583067, 0.160698], "label": "Fe", "properties": {"magmom": 2.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-3.356973323478999, 3.2402535386949998, 0.75273675066]}, {"abc": [0.332931, 0.419208, 0.16457], "label": "Fe", "properties": {"magmom": 2.063}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6998131946490003, 3.239712012679, 0.7708738569]}, {"abc": [0.501491, 0.251096, 0.171595], "label": "Fe", "properties": {"magmom": 2.075}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.0310131886150002, 3.2416591254669997, 0.80378015115]}, {"abc": [0.500295, 0.748607, 0.326045], "label": "Fe", "properties": {"magmom": 2.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.014117481943999, 5.379567733682, 1.5272502076499999]}, {"abc": [0.33052, 0.914356, 0.329137], "label": "Fe", "properties": {"magmom": 1.484}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.7356321651319995, 5.362236412848, 1.5417336612900001]}, {"abc": [0.667087, 0.580502, 0.33716], "label": "Fe", "properties": {"magmom": 2.064}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.7023114556449999, 5.373940895569, 1.5793147572000001]}, {"abc": [0.085644, 0.66948, 0.670863], "label": "Fe", "properties": {"magmom": 1.484}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.735632165131999, 3.253841587152, 3.14243633871]}, {"abc": [0.251393, 0.499705, 0.673955], "label": "Fe", "properties": {"magmom": 2.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.014117481944, 3.236510266318, 3.1569197923499996]}, {"abc": [0.247027, 0.001988, 0.838531], "label": "Fe", "properties": {"magmom": 2.114}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9875694032429998, 1.074562814711, 3.92782175427]}, {"abc": [0.087378, 0.165331, 0.838023], "label": "Fe", "properties": {"magmom": 2.023}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6322952578610002, 1.090470785597, 3.9254421959099997]}, {"abc": [0.416933, 0.8308, 0.839302], "label": "Fe", "properties": {"magmom": 2.158}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-3.3569733234789996, 5.375824461305, 3.93143324934]}, {"abc": [0.998012, 0.752973, 0.161469], "label": "Fe", "properties": {"magmom": 2.114}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9875694032430005, 7.5415151852890006, 0.75634824573]}, {"abc": [0.001709, 0.250475, 0.33434], "label": "Fe", "properties": {"magmom": 1.532}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.017799983542, 1.086942459144, 1.5661053978000001]}, {"abc": [0.167383, 0.084387, 0.327645], "label": "Fe", "properties": {"magmom": 1.974}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6732002260519999, 1.08514260719, 1.53474487965]}, {"abc": [0.878674, 0.121326, 0.0], "label": "N", "properties": {"magmom": -0.074}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.143029119475999, 4.306781, 0.0]}, {"abc": [0.958328, 0.542033, 0.994372], "label": "N", "properties": {"magmom": -0.066}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.376667406914999, 6.464228087893, 4.65780749124]}, {"abc": [0.78804, 0.21196, 0.5], "label": "N", "properties": {"magmom": -0.064}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.6727214109599995, 4.308039, 2.342085]}, {"abc": [0.708099, 0.790899, 0.500832], "label": "N", "properties": {"magmom": -0.069}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.6716104235999998, 6.4571161987500005, 2.34598222944]}, {"abc": [0.541329, 0.458671, 0.0], "label": "N", "properties": {"magmom": -0.08}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.6704586279459996, 4.306780999999999, 0.0]}, {"abc": [0.457967, 0.041672, 0.005628], "label": "N", "properties": {"magmom": -0.066}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.376667406915, 2.151849912107, 0.02636250876]}, {"abc": [0.295143, 0.704857, 0.5], "label": "N", "properties": {"magmom": -0.076}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-3.3232873562179996, 4.308039, 2.342085]}, {"abc": [0.121832, 0.878168, 0.5], "label": "N", "properties": {"magmom": -0.082}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-6.134820547631999, 4.308039, 2.342085]}, {"abc": [0.209101, 0.291901, 0.499168], "label": "N", "properties": {"magmom": -0.069}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.6716104235999998, 2.15896180125, 2.33818777056]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.96864376\n_cell_length_b   2.96864480\n_cell_length_c   2.96864313\n_cell_angle_alpha   59.99998461\n_cell_angle_beta   59.99997308\n_cell_angle_gamma   59.99998695\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN\n_chemical_formula_sum   'Fe1 N1'\n_cell_volume   18.49946359\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  -0.00000000  0.00000000  -0.00000000  1.0\n  N  N1  1  0.25000000  0.25000000  0.25000000  1.0\n", "composition": {"Fe": 1.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN", "identifiers": {"materials_project_id": "mp-6988"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.269991360630041, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.3137454275000007, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 18.499463589184867}, "record_id": "mp-6988", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.968643761623401, "alpha": 59.99998460860456, "b": 2.9686448008473882, "beta": 59.99997308177259, "c": 2.96864313, "gamma": 59.999986954896215, "matrix": [[2.57092022, 1e-08, 1.48432308], [0.85697375, 2.42388798, 1.48432308], [1e-08, 1e-08, 2.96864313]], "pbc": [true, true, true], "volume": 18.499463589184867}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.25, 0.25, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.856973495, 0.605972, 1.4843223225]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.73839060\n_cell_length_b   2.73839060\n_cell_length_c   5.00432300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001453\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN\n_chemical_formula_sum   'Fe2 N2'\n_cell_volume   32.49875264\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.00000000  0.50000000  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N2  1  0.66666700  0.33333300  0.25000000  1.0\n  N  N3  1  0.33333300  0.66666700  0.75000000  1.0\n", "composition": {"Fe": 2.0, "N": 2.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN", "identifiers": {"materials_project_id": "mp-12120"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.138211004473071, "energy_above_hull": 0.1895248574999986, "formation_energy_per_atom": -0.12422057000000208, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.3782695, "volume": 32.49875264482782}, "record_id": "mp-12120", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.738390601481279, "alpha": 90.0, "b": 2.738390601481279, "beta": 90.0, "c": 5.004323, "gamma": 120.0000145317763, "matrix": [[-1.369195, -2.371516, 0.0], [-1.369195, 2.371516, 0.0], [0.0, 0.0, -5.004323]], "pbc": [true, true, true], "volume": 32.49875264482782}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.601}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, -2.5021615]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.603}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.25], "label": "N", "properties": {"magmom": 0.067}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.369195, -0.7905069143440001, -1.25108075]}, {"abc": [0.333333, 0.666667, 0.75], "label": "N", "properties": {"magmom": 0.067}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.369195, 0.7905069143440001, -3.7532422500000004]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.88512153\n_cell_length_b   2.88512153\n_cell_length_c   2.88512153\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN\n_chemical_formula_sum   'Fe1 N1'\n_cell_volume   16.98155039\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Fe": 1.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN", "identifiers": {"materials_project_id": "mp-1008929"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.8304409319146755, "energy_above_hull": 0.3917963950000001, "formation_energy_per_atom": 0.0780509674999994, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.3525372, "volume": 16.98155039135445}, "record_id": "mp-1008929", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.885121532248165, "alpha": 59.99999999999999, "b": 2.885121532248165, "beta": 59.99999999999999, "c": 2.885121532248165, "gamma": 59.99999999999999, "matrix": [[0.0, 2.040089, 2.040089], [2.040089, 0.0, 2.040089], [2.040089, 2.040089, 0.0]], "pbc": [true, true, true], "volume": 16.98155039135445}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.211}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": 0.103}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.040089, 2.040089, 2.040089]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.56458200\n_cell_length_b   2.56458200\n_cell_length_c   2.56458200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN\n_chemical_formula_sum   'Fe1 N1'\n_cell_volume   16.86746312\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Fe": 1.0, "N": 1.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN", "identifiers": {"materials_project_id": "mp-1009019"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.876640313157521, "energy_above_hull": 0.8663889649999996, "formation_energy_per_atom": 0.552643537499999, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 2.6613935, "volume": 16.86746312127815}, "record_id": "mp-1009019", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.564582, "alpha": 90.0, "b": 2.564582, "beta": 90.0, "c": 2.564582, "gamma": 90.0, "matrix": [[2.564582, 0.0, 0.0], [0.0, 2.564582, 0.0], [0.0, 0.0, 2.564582]], "pbc": [true, true, true], "volume": 16.86746312127815}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.72}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.078}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.282291, 1.282291, 1.282291]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.43894800\n_cell_length_b   3.43894800\n_cell_length_c   4.76482700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN\n_chemical_formula_sum   'Fe2 N2'\n_cell_volume   56.35057539\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0\n  N  N2  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N3  1  0.50000000  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 2.0, "N": 2.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN", "identifiers": {"materials_project_id": "mp-1417269"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.116780568274892, "energy_above_hull": 1.0475090699999994, "formation_energy_per_atom": 0.7337636424999987, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.360926, "volume": 56.35057538618558}, "record_id": "mp-1417269", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.438948, "alpha": 90.0, "b": 3.438948, "beta": 90.0, "c": 4.764827, "gamma": 90.0, "matrix": [[3.438948, 0.0, 0.0], [0.0, 3.438948, 0.0], [0.0, 0.0, 4.764827]], "pbc": [true, true, true], "volume": 56.35057538618558}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.72}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.72}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.3824135]}, {"abc": [0.0, 0.5, 0.5], "label": "N", "properties": {"magmom": -0.106}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 1.719474, 2.3824135]}, {"abc": [0.5, 0.0, 0.0], "label": "N", "properties": {"magmom": -0.106}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.719474, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-P 4c 2", "number": 131, "point_group": "4/mmm", "symbol": "P4_2/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeN2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   2.57668400\n_cell_length_b   3.87171000\n_cell_length_c   4.62944800\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeN2\n_chemical_formula_sum   'Fe2 N4'\n_cell_volume   46.18417511\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Fe  Fe0  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1.0\n  N  N2  1  0.50000000  0.87141400  0.40521400  1.0\n  N  N3  1  0.00000000  0.62858600  0.90521400  1.0\n  N  N4  1  0.50000000  0.12858600  0.59478600  1.0\n  N  N5  1  0.00000000  0.37141400  0.09478600  1.0\n", "composition": {"Fe": 2.0, "N": 4.0}, "description": "", "elements": ["Fe", "N"], "formula": "FeN2", "identifiers": {"materials_project_id": "mp-1080202"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.030210526283049, "energy_above_hull": 0.1484757349999999, "formation_energy_per_atom": -0.06068788333333449, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.85e-05, "volume": 46.18417511302148}, "record_id": "mp-1080202", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 2.576684, "alpha": 90.0, "b": 3.87171, "beta": 90.0, "c": 4.629448, "gamma": 90.0, "matrix": [[2.576684, 0.0, 0.0], [0.0, 3.87171, 0.0], [0.0, 0.0, 4.629448]], "pbc": [true, true, true], "volume": 46.18417511302148}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.288342, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.935855, 2.314724]}, {"abc": [0.5, 0.871414, 0.405214], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.288342, 3.37386229794, 1.875917141872]}, {"abc": [0.0, 0.628586, 0.905214], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 2.43370270206, 4.190641141872]}, {"abc": [0.5, 0.128586, 0.594786], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.288342, 0.49784770206000006, 2.7535308581280002]}, {"abc": [0.0, 0.371414, 0.094786], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 1.4380072979400003, 0.43880685812799997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2n", "number": 58, "point_group": "mmm", "symbol": "Pnnm", "symprec": 0.1, "version": "2.7.0"}}}