raw/materials_project/materials_project-part-148.jsonl

{"cif": "# generated using pymatgen\ndata_Fe11S12\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.62376780\n_cell_length_b   6.57901442\n_cell_length_c   16.23076955\n_cell_angle_alpha   96.53520796\n_cell_angle_beta   76.93304439\n_cell_angle_gamma   120.22527430\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe11S12\n_chemical_formula_sum   'Fe22 S24'\n_cell_volume   595.32181288\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  0.24232700  0.55440200  0.83154900  1.0\n  Fe  Fe1  1  0.93792500  0.94559800  0.33154900  1.0\n  Fe  Fe2  1  0.82616100  0.55765000  0.67111500  1.0\n  Fe  Fe3  1  0.51851100  0.94235000  0.17111500  1.0\n  Fe  Fe4  1  0.66002600  0.96539300  0.83524400  1.0\n  Fe  Fe5  1  0.94463300  0.53460700  0.33524400  1.0\n  Fe  Fe6  1  0.84178000  0.99657500  0.66958100  1.0\n  Fe  Fe7  1  0.09520500  0.50342500  0.16958100  1.0\n  Fe  Fe8  1  0.30269000  0.50252600  0.65118700  1.0\n  Fe  Fe9  1  0.05016400  0.99747400  0.15118700  1.0\n  Fe  Fe10  1  0.66222100  0.52280900  0.84403300  1.0\n  Fe  Fe11  1  0.38941200  0.97719100  0.34403300  1.0\n  Fe  Fe12  1  0.29794900  0.45721200  0.48155500  1.0\n  Fe  Fe13  1  0.09073700  0.04278800  0.98155500  1.0\n  Fe  Fe14  1  0.43792400  0.03726500  0.51882000  1.0\n  Fe  Fe15  1  0.65065900  0.46273500  0.01882000  1.0\n  Fe  Fe16  1  0.86260000  0.03732800  0.50159300  1.0\n  Fe  Fe17  1  0.07527200  0.46267200  0.00159300  1.0\n  Fe  Fe18  1  0.86310700  0.45532200  0.50213000  1.0\n  Fe  Fe19  1  0.65778600  0.04467800  0.00213000  1.0\n  Fe  Fe20  1  0.28172600  0.02392100  0.81881200  1.0\n  Fe  Fe21  1  0.50780500  0.47607900  0.31881200  1.0\n  S  S22  1  0.75477400  0.82702700  0.07815600  1.0\n  S  S23  1  0.17774700  0.67297300  0.57815600  1.0\n  S  S24  1  0.98889900  0.68053400  0.92205300  1.0\n  S  S25  1  0.55836500  0.81946600  0.42205300  1.0\n  S  S26  1  0.43027100  0.36327200  0.74491500  1.0\n  S  S27  1  0.31699900  0.13672800  0.24491500  1.0\n  S  S28  1  0.18252100  0.17246900  0.57643900  1.0\n  S  S29  1  0.26005200  0.32753100  0.07643900  1.0\n  S  S30  1  0.56173900  0.32747500  0.42502400  1.0\n  S  S31  1  0.48426400  0.17252500  0.92502400  1.0\n  S  S32  1  0.67871300  0.67473500  0.58548400  1.0\n  S  S33  1  0.25397900  0.82526500  0.08548400  1.0\n  S  S34  1  0.04467600  0.82235900  0.43144200  1.0\n  S  S35  1  0.47231700  0.67764100  0.93144200  1.0\n  S  S36  1  0.75088400  0.31610400  0.10141100  1.0\n  S  S37  1  0.68478000  0.18389600  0.60141100  1.0\n  S  S38  1  0.99114700  0.18944600  0.89958400  1.0\n  S  S39  1  0.05170100  0.31055400  0.39958400  1.0\n  S  S40  1  0.82377300  0.14304600  0.24894600  1.0\n  S  S41  1  0.93072700  0.35695400  0.74894600  1.0\n  S  S42  1  0.93560800  0.85001900  0.75980800  1.0\n  S  S43  1  0.33558900  0.64998100  0.25980800  1.0\n  S  S44  1  0.85611600  0.66177900  0.23452100  1.0\n  S  S45  1  0.44433700  0.83822100  0.73452100  1.0\n", "composition": {"Fe": 22.0, "S": 24.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe11S12", "identifiers": {"materials_project_id": "mp-1225858"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.57346643238047, "energy_above_hull": 0.17046478652173924, "formation_energy_per_atom": -0.5987200628260869, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 14.1221698, "volume": 595.3218128821404}, "record_id": "mp-1225858", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.623767800593934, "alpha": 96.53520796217968, "b": 6.57901441895646, "beta": 76.93304438673933, "c": 16.23076954710466, "gamma": 120.22527429888044, "matrix": [[-6.623331, 0.0, 0.076068], [3.311665, -5.684616, -0.038034], [-3.487796, 0.0, 15.851598]], "pbc": [true, true, true], "volume": 595.3218128821404}, "properties": {}, "sites": [{"abc": [0.242327, 0.554402, 0.831549], "label": "Fe", "properties": {"magmom": 1.215}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.669291507911, -3.1515624796319996, 13.178727669869998]}, {"abc": [0.937925, 0.945598, 0.331549], "label": "Fe", "properties": {"magmom": 1.265}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.237059203509, -5.375361520368, 5.29096266987]}, {"abc": [0.826161, 0.55765, 0.671115], "label": "Fe", "properties": {"magmom": 0.098}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.965899987581, -3.1700261124, 10.679879946618]}, {"abc": [0.518511, 0.94235, 0.171115], "label": "Fe", "properties": {"magmom": -0.051}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.9103366799310004, -5.356897887600001, 2.716046946618]}, {"abc": [0.660026, 0.965393, 0.835244], "label": "Fe", "properties": {"magmom": 1.374}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.087673139485, -5.487888494088, 13.253441220317999]}, {"abc": [0.944633, 0.534607, 0.335244], "label": "Fe", "properties": {"magmom": 1.446}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.655440424091999, -3.0390355059120004, 5.365676220318]}, {"abc": [0.84178, 0.996575, 0.669581], "label": "Fe", "properties": {"magmom": 0.199}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.6104269552809996, -5.6651461902, 10.640057627928]}, {"abc": [0.095205, 0.503425, 0.169581], "label": "Fe", "properties": {"magmom": -0.024}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.44513679129399997, -2.8617778098, 2.676224627928]}, {"abc": [0.30269, 0.502526, 0.651187], "label": "Fe", "properties": {"magmom": 0.444}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.611825708452, -2.856667340016, 10.326266495861999]}, {"abc": [0.050164, 0.997474, 0.151187], "label": "Fe", "properties": {"magmom": 0.462}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4437375440739997, -5.670256659984, 2.3624334958619997]}, {"abc": [0.662221, 0.522809, 0.844033], "label": "Fe", "properties": {"magmom": 1.77}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.598555532434, -2.9719684063439997, 13.409761124256]}, {"abc": [0.389412, 0.977191, 0.344033], "label": "Fe", "properties": {"magmom": 1.792}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.5429922596249994, -5.5549555936560004, 5.445928124255999]}, {"abc": [0.297949, 0.457212, 0.481555], "label": "Fe", "properties": {"magmom": -0.579}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.138847472919, -2.599074650592, 7.638691058214]}, {"abc": [0.090737, 0.042788, 0.981555], "label": "Fe", "properties": {"magmom": -0.577}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-3.8827452657069994, -0.243233349408, 15.564490058213998]}, {"abc": [0.437924, 0.037265, 0.51882], "label": "Fe", "properties": {"magmom": -0.048}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.586644729339, -0.21183721524000002, 8.256020740181999]}, {"abc": [0.650659, 0.462735, 0.01882], "label": "Fe", "properties": {"magmom": -0.181}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.842746942074, -2.63047078476, 0.330221740182]}, {"abc": [0.8626, 0.037328, 0.501593], "label": "Fe", "properties": {"magmom": 0.547}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-7.339121548508, -0.212195346048, 8.015247119261998]}, {"abc": [0.075272, 0.462672, 0.001593], "label": "Fe", "properties": {"magmom": 0.761}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.02810723882, -2.630112653952, 0.013380119261999997]}, {"abc": [0.863107, 0.455322, 0.50213], "label": "Fe", "properties": {"magmom": -0.142}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-5.960096423767, -2.588330726352, 8.007900010068]}, {"abc": [0.657786, 0.044678, 0.00213], "label": "Fe", "properties": {"magmom": 0.345}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.216204841775999, -0.25397727364800005, 0.08210108613599999]}, {"abc": [0.281726, 0.023921, 0.818812], "label": "Fe", "properties": {"magmom": 1.919}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-4.642595429192999, -0.13598169933600002, 12.999999183629999]}, {"abc": [0.507805, 0.476079, 0.318812], "label": "Fe", "properties": {"magmom": 1.939}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.8986976552719996, -2.7063263006639997, 5.0742001836299995]}, {"abc": [0.754774, 0.827027, 0.078156], "label": "S", "properties": {"magmom": 0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.532873846415, -4.701330916632, 1.264856497002]}, {"abc": [0.177747, 0.672973, 0.578156], "label": "S", "properties": {"magmom": 0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.9651062693879995, -3.8255930833680005, 9.152621497002]}, {"abc": [0.988899, 0.680534, 0.922053], "label": "S", "properties": {"magmom": 0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.512037538647, -3.868574464944, 14.66535362967]}, {"abc": [0.558365, 0.819466, 0.422053], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.456474108113, -4.658349535056001, 6.70152062967]}, {"abc": [0.430271, 0.363272, 0.744915], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.244903642161, -2.065061823552, 11.82700629135]}, {"abc": [0.316999, 0.136728, 0.244915], "label": "S", "properties": {"magmom": 0.023}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.5010055288890003, -0.777246176448, 3.9012072913499996]}, {"abc": [0.182521, 0.172469, 0.576439], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.64823908501, -0.980420036904, 9.144803621004002]}, {"abc": [0.260052, 0.327531, 0.076439], "label": "S", "properties": {"magmom": 0.011}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.904341162541, -1.8618879630960001, 1.2190046210039998]}, {"abc": [0.561739, 0.327475, 0.425024], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.118492843837999, -1.8615696246000002, 6.767584766454]}, {"abc": [0.484264, 0.172525, 0.925024], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.862390766363, -0.9807383754000001, 14.693383766454]}, {"abc": [0.678713, 0.674735, 0.585484], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.302893322492, -3.83560937676, 9.306822472926]}, {"abc": [0.253979, 0.825265, 0.085484], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.7526634789120001, -4.69131462324, 1.3429895489939998]}, {"abc": [0.044676, 0.822359, 0.431442], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9226919001470002, -4.674795129144, 6.811165956078]}, {"abc": [0.472317, 0.677641, 0.931442], "label": "S", "properties": {"magmom": -0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.132871527493999, -3.852128870856, 14.774998956077999]}, {"abc": [0.750884, 0.316104, 0.101411], "label": "S", "properties": {"magmom": -0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.2802236016, -1.796929856064, 1.652621949354]}, {"abc": [0.68478, 0.183896, 0.601411], "label": "S", "properties": {"magmom": -0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.0241215354960005, -1.0453781439360001, 9.578420949354]}, {"abc": [0.991147, 0.189446, 0.899584], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-9.074878439931002, -1.076927762736, 14.328033116064]}, {"abc": [0.051701, 0.310554, 0.399584], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.7076495004849999, -1.765380237264, 6.326166116064]}, {"abc": [0.823773, 0.143046, 0.248946], "label": "S", "properties": {"magmom": 0.028}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.850673679289, -0.8131615803360001, 4.0034140687079995]}, {"abc": [0.930727, 0.356954, 0.748946], "label": "S", "properties": {"magmom": 0.026}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.594571786243001, -2.029146419664, 11.929213068707998]}, {"abc": [0.935608, 0.850019, 0.759808], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.031918601781001, -4.832031607704, 12.083011179882]}, {"abc": [0.335589, 0.649981, 0.259808], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.9763550017619997, -3.6948923922960004, 4.119178179882]}, {"abc": [0.856116, 0.661779, 0.234521], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.296710696077, -3.7619594918640002, 3.7574855439599997]}, {"abc": [0.444337, 0.838221, 0.734521], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.728943284298, -4.764964508136, 11.64525054396]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2yc", "number": 9, "point_group": "m", "symbol": "Cc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.63311968\n_cell_length_b   4.63311968\n_cell_length_c   19.52253172\n_cell_angle_alpha   89.76728675\n_cell_angle_beta   89.76728675\n_cell_angle_gamma   38.55221085\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2S\n_chemical_formula_sum   'Fe14 S7'\n_cell_volume   261.17150054\n_cell_formula_units_Z   7\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  0.46707200  0.46707200  0.84749800  1.0\n  Fe  Fe1  1  0.30951800  0.30951800  0.96728800  1.0\n  Fe  Fe2  1  0.02534200  0.02534200  0.63602400  1.0\n  Fe  Fe3  1  0.89052400  0.89052400  0.75017100  1.0\n  Fe  Fe4  1  0.29039100  0.29039100  0.56789900  1.0\n  Fe  Fe5  1  0.60540400  0.60540400  0.73348300  1.0\n  Fe  Fe6  1  0.72722100  0.72722100  0.46466100  1.0\n  Fe  Fe7  1  0.43910000  0.43910000  0.45605400  1.0\n  Fe  Fe8  1  0.16141700  0.16141700  0.28572500  1.0\n  Fe  Fe9  1  0.86403300  0.86403300  0.35104100  1.0\n  Fe  Fe10  1  0.60266300  0.60266300  0.18403300  1.0\n  Fe  Fe11  1  0.31783900  0.31783900  0.17068000  1.0\n  Fe  Fe12  1  0.02060100  0.02060100  0.00409700  1.0\n  Fe  Fe13  1  0.73239400  0.73239400  0.06540300  1.0\n  S  S14  1  0.62553000  0.62553000  0.93658600  1.0\n  S  S15  1  0.22881900  0.22881900  0.80096600  1.0\n  S  S16  1  0.76781000  0.76781000  0.64498700  1.0\n  S  S17  1  0.06084100  0.06084100  0.52044700  1.0\n  S  S18  1  0.59499000  0.59499000  0.36407500  1.0\n  S  S19  1  0.91599500  0.91599500  0.23821500  1.0\n  S  S20  1  0.46768800  0.46768800  0.08217400  1.0\n", "composition": {"Fe": 14.0, "S": 7.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe2S", "identifiers": {"materials_project_id": "mp-684641"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.398001135255341, "energy_above_hull": 0.29859169976190625, "formation_energy_per_atom": -0.20636898773809284, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 27.0404812, "volume": 261.1715005426415}, "record_id": "mp-684641", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.633119680332249, "alpha": 89.7672867504612, "b": 4.633119680332249, "beta": 89.7672867504612, "c": 19.522531723708507, "gamma": 38.55221084734996, "matrix": [[1.529489, 4.373381, 0.0], [-1.529489, 4.373381, 0.0], [0.0, 0.084002, 19.522351]], "pbc": [true, true, true], "volume": 261.1715005426415}, "properties": {}, "sites": [{"abc": [0.467072, 0.467072, 0.847498], "label": "Fe", "properties": {"magmom": 2.552}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.15655914786, 16.545153427798]}, {"abc": [0.309518, 0.309518, 0.967288], "label": "Fe", "properties": {"magmom": 2.345}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.788534407292, 18.883735854088002]}, {"abc": [0.025342, 0.025342, 0.636024], "label": "Fe", "properties": {"magmom": 2.263}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.275087730652, 12.416683772424001]}, {"abc": [0.890524, 0.890524, 0.750171], "label": "Fe", "properties": {"magmom": 2.017}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 7.85221734763, 14.645101572021002]}, {"abc": [0.290391, 0.290391, 0.567899], "label": "Fe", "properties": {"magmom": 0.816}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.5876856157400003, 11.086723610549]}, {"abc": [0.605404, 0.605404, 0.733483], "label": "Fe", "properties": {"magmom": 1.761}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.356938740814001, 14.319312578533001]}, {"abc": [0.727221, 0.727221, 0.464661], "label": "Fe", "properties": {"magmom": 2.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.399861461724001, 9.071275138011]}, {"abc": [0.4391, 0.4391, 0.456054], "label": "Fe", "properties": {"magmom": 1.649}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 3.879012642308, 8.903246262954001]}, {"abc": [0.161417, 0.161417, 0.285725], "label": "Fe", "properties": {"magmom": 1.834}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.4358775532040002, 5.578023739475]}, {"abc": [0.864033, 0.864033, 0.351041], "label": "Fe", "properties": {"magmom": 2.291}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 7.586979157228001, 6.853145617391]}, {"abc": [0.602663, 0.602663, 0.184033], "label": "Fe", "properties": {"magmom": 2.374}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.286808967271999, 3.592756821583]}, {"abc": [0.317839, 0.317839, 0.17068], "label": "Fe", "properties": {"magmom": 1.32}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.794399548678, 3.33207486868]}, {"abc": [0.020601, 0.020601, 0.004097], "label": "Fe", "properties": {"magmom": 1.22}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.18053620015600003, 0.079983072047]}, {"abc": [0.732394, 0.732394, 0.065403], "label": "Fe", "properties": {"magmom": 2.572}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.411569991034, 1.2768203224530001]}, {"abc": [0.62553, 0.62553, 0.936586], "label": "S", "properties": {"magmom": 0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.550037131032, 18.284360633686003]}, {"abc": [0.228819, 0.228819, 0.800966], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.06870808001, 15.636739391066]}, {"abc": [0.76781, 0.76781, 0.644987], "label": "S", "properties": {"magmom": -0.024}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.770031529194001, 12.591662604437]}, {"abc": [0.060841, 0.060841, 0.520447], "label": "S", "properties": {"magmom": -0.034}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.5758803357360001, 10.160349010897]}, {"abc": [0.59499, 0.59499, 0.364075], "label": "S", "properties": {"magmom": -0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.23481895053, 7.107599940325]}, {"abc": [0.915995, 0.915995, 0.238215], "label": "S", "properties": {"magmom": -0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.03200079462, 4.650516843465001]}, {"abc": [0.467688, 0.467688, 0.082174], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.097658406604, 1.604229671074]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.11390201\n_cell_length_b   5.11390201\n_cell_length_c   17.84476600\n_cell_angle_alpha   83.42212692\n_cell_angle_beta   83.42212692\n_cell_angle_gamma   34.15270633\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2S\n_chemical_formula_sum   'Fe14 S7'\n_cell_volume   260.10423878\n_cell_formula_units_Z   7\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  0.46489000  0.46489000  0.14853700  1.0\n  Fe  Fe1  1  0.29315700  0.29315700  0.05491900  1.0\n  Fe  Fe2  1  0.04207100  0.04207100  0.38110200  1.0\n  Fe  Fe3  1  0.89480100  0.89480100  0.25680900  1.0\n  Fe  Fe4  1  0.32073300  0.32073300  0.41178100  1.0\n  Fe  Fe5  1  0.60908000  0.60908000  0.24934500  1.0\n  Fe  Fe6  1  0.73519800  0.73519800  0.55332200  1.0\n  Fe  Fe7  1  0.46961700  0.46961700  0.52194600  1.0\n  Fe  Fe8  1  0.16856000  0.16856000  0.69458000  1.0\n  Fe  Fe9  1  0.88013000  0.88013000  0.67079500  1.0\n  Fe  Fe10  1  0.58780300  0.58780300  0.83890000  1.0\n  Fe  Fe11  1  0.30458000  0.30458000  0.81198400  1.0\n  Fe  Fe12  1  0.00476900  0.00476900  0.98747700  1.0\n  Fe  Fe13  1  0.73549400  0.73549400  0.94096300  1.0\n  S  S14  1  0.62676900  0.62676900  0.05635300  1.0\n  S  S15  1  0.24402100  0.24402100  0.18487400  1.0\n  S  S16  1  0.71999000  0.71999000  0.34825300  1.0\n  S  S17  1  0.13255200  0.13255200  0.49074900  1.0\n  S  S18  1  0.54592000  0.54592000  0.63401100  1.0\n  S  S19  1  0.97663600  0.97663600  0.77884300  1.0\n  S  S20  1  0.39799100  0.39799100  0.92493300  1.0\n", "composition": {"Fe": 14.0, "S": 7.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe2S", "identifiers": {"materials_project_id": "mp-851357"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.424253463887836, "energy_above_hull": 0.32764487738095305, "formation_energy_per_atom": -0.17731581011904582, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 24.8741179, "volume": 260.10423878215397}, "record_id": "mp-851357", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.113902009745591, "alpha": 83.42212692204045, "b": 5.113902009745591, "beta": 83.42212692204045, "c": 17.84476599826504, "gamma": 34.15270632983378, "matrix": [[1.501676, 4.888452, 0.0], [-1.501676, 4.888452, 0.0], [0.0, 2.138456, 17.71617]], "pbc": [true, true, true], "volume": 260.10423878215397}, "properties": {}, "sites": [{"abc": [0.46489, 0.46489, 0.148537], "label": "Fe", "properties": {"magmom": 2.277}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.862824739432001, 2.63150674329]}, {"abc": [0.293157, 0.293157, 0.054919], "label": "Fe", "properties": {"magmom": 1.592}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.983609710992, 0.9729543402300002]}, {"abc": [0.042071, 0.042071, 0.381102], "label": "Fe", "properties": {"magmom": 2.005}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 1.226293986696, 6.751667819340001]}, {"abc": [0.894801, 0.894801, 0.256809], "label": "Fe", "properties": {"magmom": 2.455}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 9.297558223008, 4.549671901530001]}, {"abc": [0.320733, 0.320733, 0.411781], "label": "Fe", "properties": {"magmom": 1.368}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.016351300768, 7.295182198770001]}, {"abc": [0.60908, 0.60908, 0.249345], "label": "Fe", "properties": {"magmom": 1.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.48812999964, 4.417438408650001]}, {"abc": [0.735198, 0.735198, 0.553322], "label": "Fe", "properties": {"magmom": 1.647}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.371215017824, 9.80274661674]}, {"abc": [0.469617, 0.469617, 0.521946], "label": "Fe", "properties": {"magmom": 1.645}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 5.707558881144, 9.246884066820002]}, {"abc": [0.16856, 0.16856, 0.69458], "label": "Fe", "properties": {"magmom": 2.147}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 3.1333237067199997, 12.3052973586]}, {"abc": [0.88013, 0.88013, 0.670795], "label": "Fe", "properties": {"magmom": 1.955}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 10.03941211004, 11.883918255150002]}, {"abc": [0.587803, 0.587803, 0.8389], "label": "Fe", "properties": {"magmom": 1.734}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 7.5408442403119995, 14.862095013000001]}, {"abc": [0.30458, 0.30458, 0.811984], "label": "Fe", "properties": {"magmom": 2.083}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 4.714241477024, 14.385246581280002]}, {"abc": [0.004769, 0.004769, 0.987477], "label": "Fe", "properties": {"magmom": 1.739}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.158302170688, 17.49431040309]}, {"abc": [0.735494, 0.735494, 0.940963], "label": "Fe", "properties": {"magmom": 1.554}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 9.203062203704, 16.67026047171]}, {"abc": [0.626769, 0.626769, 0.056353], "label": "S", "properties": {"magmom": -0.025}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.248368754144001, 0.9983593280100002]}, {"abc": [0.244021, 0.244021, 0.184874], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.781114805528, 3.2752592125800004]}, {"abc": [0.71999, 0.71999, 0.348253], "label": "S", "properties": {"magmom": -0.038}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 7.783996828328, 6.16970935101]}, {"abc": [0.132552, 0.132552, 0.490749], "label": "S", "properties": {"magmom": -0.051}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.345393322552, 8.69419271133]}, {"abc": [0.54592, 0.54592, 0.634011], "label": "S", "properties": {"magmom": -0.03}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.693212058696, 11.23224665787]}, {"abc": [0.976636, 0.976636, 0.778843], "label": "S", "properties": {"magmom": -0.033}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 11.213997901352, 13.798114991310001]}, {"abc": [0.397991, 0.397991, 0.924933], "label": "S", "properties": {"magmom": -0.015}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.869048323312, 16.38627026661]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C -2y", "number": 8, "point_group": "m", "symbol": "Cm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe2S3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.94879066\n_cell_length_b   5.94879066\n_cell_length_c   5.94878968\n_cell_angle_alpha   57.63953197\n_cell_angle_beta   57.63953197\n_cell_angle_gamma   57.63953276\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe2S3\n_chemical_formula_sum   'Fe4 S6'\n_cell_volume   140.78204604\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  0.84582600  0.84582600  0.84582600  1.0\n  Fe  Fe1  1  0.65417400  0.65417400  0.65417400  1.0\n  Fe  Fe2  1  0.15417400  0.15417400  0.15417400  1.0\n  Fe  Fe3  1  0.34582600  0.34582600  0.34582600  1.0\n  S  S4  1  0.75000000  0.06741100  0.43258900  1.0\n  S  S5  1  0.43258900  0.75000000  0.06741100  1.0\n  S  S6  1  0.06741100  0.43258900  0.75000000  1.0\n  S  S7  1  0.25000000  0.93258900  0.56741100  1.0\n  S  S8  1  0.93258900  0.56741100  0.25000000  1.0\n  S  S9  1  0.56741100  0.25000000  0.93258900  1.0\n", "composition": {"Fe": 4.0, "S": 6.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe2S3", "identifiers": {"materials_project_id": "mp-952567"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.904050964494601, "energy_above_hull": 0.11992136500000061, "formation_energy_per_atom": -0.6915412294999989, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.7910432, "volume": 140.78204604385044}, "record_id": "mp-952567", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.948790662569662, "alpha": 57.6395319679662, "b": 5.948790662569662, "beta": 57.6395319679662, "c": 5.948789676840996, "gamma": 57.639532757945425, "matrix": [[5.211976, -2.86765, 0.0], [5.211976, 2.86765, 0.0], [3.634183, 0.0, 4.709651]], "pbc": [true, true, true], "volume": 140.78204604385044}, "properties": {}, "sites": [{"abc": [0.845826, 0.845826, 0.845826], "label": "Fe", "properties": {"magmom": 0.852}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [11.890736094509998, 0.0, 3.983545266726]}, {"abc": [0.654174, 0.654174, 0.654174], "label": "Fe", "properties": {"magmom": 0.852}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [9.19646640549, 0.0, 3.080931233274]}, {"abc": [0.154174, 0.154174, 0.154174], "label": "Fe", "properties": {"magmom": 0.852}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.1673989054900002, 0.0, 0.7261057332740001]}, {"abc": [0.345826, 0.345826, 0.345826], "label": "Fe", "properties": {"magmom": 0.852}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.86166859451, 0.0, 1.628719766726]}, {"abc": [0.75, 0.067411, 0.432589], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.832434103922999, -1.95742634585, 2.037343216439]}, {"abc": [0.432589, 0.75, 0.067411], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.408609396076999, 0.91022365415, 0.317482283561]}, {"abc": [0.067411, 0.432589, 0.75], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.33162525, 1.0472026917000001, 3.53223825]}, {"abc": [0.25, 0.932589, 0.567411], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.225700896077, 1.95742634585, 2.672307783561]}, {"abc": [0.932589, 0.567411, 0.25], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.72650975, -1.0472026917000001, 1.17741275]}, {"abc": [0.567411, 0.25, 0.932589], "label": "S", "properties": {"magmom": 0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.649525603923001, -0.9102236541499998, 4.392168716439]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "-R 3 2\"c", "number": 167, "point_group": "-3m", "symbol": "R-3c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.16715569\n_cell_length_b   5.16715569\n_cell_length_c   4.25474700\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999599\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3S\n_chemical_formula_sum   'Fe6 S2'\n_cell_volume   98.38015085\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  0.16177000  0.32353900  0.25000000  1.0\n  Fe  Fe1  1  0.67646100  0.83823000  0.25000000  1.0\n  Fe  Fe2  1  0.16177000  0.83823000  0.25000000  1.0\n  Fe  Fe3  1  0.83823000  0.67646100  0.75000000  1.0\n  Fe  Fe4  1  0.32353900  0.16177000  0.75000000  1.0\n  Fe  Fe5  1  0.83823000  0.16177000  0.75000000  1.0\n  S  S6  1  0.33333300  0.66666700  0.75000000  1.0\n  S  S7  1  0.66666700  0.33333300  0.25000000  1.0\n", "composition": {"Fe": 6.0, "S": 2.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S", "identifiers": {"materials_project_id": "mp-1184373"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.738017685180042, "energy_above_hull": 0.3949806674999996, "formation_energy_per_atom": 0.016260151875000517, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 16.5869201, "volume": 98.38015085220889}, "record_id": "mp-1184373", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.167155687090142, "alpha": 90.0, "b": 5.167155687090142, "beta": 90.0, "c": 4.254747, "gamma": 119.99999599355023, "matrix": [[2.583578, -4.474888, 0.0], [2.583578, 4.474888, 0.0], [0.0, 0.0, 4.254747]], "pbc": [true, true, true], "volume": 98.38015085220889}, "properties": {}, "sites": [{"abc": [0.16177, 0.323539, 0.25], "label": "Fe", "properties": {"magmom": -2.683}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.253833655602, 0.7238981568720001, 1.06368675]}, {"abc": [0.676461, 0.83823, 0.25], "label": "Fe", "properties": {"magmom": -2.684}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.9133223443980003, 0.7238981568720004, 1.06368675]}, {"abc": [0.16177, 0.83823, 0.25], "label": "Fe", "properties": {"magmom": -2.683}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.583578, 3.02708273648, 1.06368675]}, {"abc": [0.83823, 0.676461, 0.75], "label": "Fe", "properties": {"magmom": -2.683}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.9133223443980003, -0.7238981568720004, 3.19106025]}, {"abc": [0.323539, 0.16177, 0.75], "label": "Fe", "properties": {"magmom": -2.684}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.253833655602, -0.7238981568720001, 3.19106025]}, {"abc": [0.83823, 0.16177, 0.75], "label": "Fe", "properties": {"magmom": -2.683}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.583578, -3.02708273648, 3.19106025]}, {"abc": [0.333333, 0.666667, 0.75], "label": "S", "properties": {"magmom": -0.128}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.583578, 1.491632316592, 3.19106025]}, {"abc": [0.666667, 0.333333, 0.25], "label": "S", "properties": {"magmom": -0.128}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.583578, -1.491632316592, 1.06368675]}], "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_Fe3S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.33641300\n_cell_length_b   4.96593800\n_cell_length_c   7.01690600\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   Fe3S\n_chemical_formula_sum   'Fe12 S4'\n_cell_volume   185.95008671\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  0.09683500  0.73320000  0.05210200  1.0\n  Fe  Fe1  1  0.40316500  0.23320000  0.44789800  1.0\n  Fe  Fe2  1  0.90316500  0.26680000  0.55210200  1.0\n  Fe  Fe3  1  0.59683500  0.76680000  0.94789800  1.0\n  Fe  Fe4  1  0.90316500  0.26680000  0.94789800  1.0\n  Fe  Fe5  1  0.59683500  0.76680000  0.55210200  1.0\n  Fe  Fe6  1  0.09683500  0.73320000  0.44789800  1.0\n  Fe  Fe7  1  0.40316500  0.23320000  0.05210200  1.0\n  Fe  Fe8  1  0.70601600  0.53078900  0.25000000  1.0\n  Fe  Fe9  1  0.79398400  0.03078900  0.25000000  1.0\n  Fe  Fe10  1  0.29398400  0.46921100  0.75000000  1.0\n  Fe  Fe11  1  0.20601600  0.96921100  0.75000000  1.0\n  S  S12  1  0.08259900  0.34589800  0.25000000  1.0\n  S  S13  1  0.41740100  0.84589800  0.25000000  1.0\n  S  S14  1  0.91740100  0.65410200  0.75000000  1.0\n  S  S15  1  0.58259900  0.15410200  0.75000000  1.0\n", "composition": {"Fe": 12.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S", "identifiers": {"materials_project_id": "mp-1189032"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 7.129732586267135, "energy_above_hull": 0.16344976062500027, "formation_energy_per_atom": -0.21527075499999881, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 25.7566429, "volume": 185.95008670863126}, "record_id": "mp-1189032", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.336413, "alpha": 90.0, "b": 4.965938, "beta": 90.0, "c": 7.016906, "gamma": 90.0, "matrix": [[0.0, 0.0, 5.336413], [4.965938, 0.0, 0.0], [0.0, 7.016906, 0.0]], "pbc": [true, true, true], "volume": 185.95008670863126}, "properties": {}, "sites": [{"abc": [0.096835, 0.7332, 0.052102], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.6410257416, 0.365594836412, 0.5167515528550001]}, {"abc": [0.403165, 0.2332, 0.447898], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1580567416, 3.142858163588, 2.151454947145]}, {"abc": [0.903165, 0.2668, 0.552102], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3249122584, 3.8740478364119997, 4.819661447145]}, {"abc": [0.596835, 0.7668, 0.947898], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.8078812584000006, 6.651311163588, 3.1849580528550003]}, {"abc": [0.903165, 0.2668, 0.947898], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3249122584, 6.651311163588, 4.819661447145]}, {"abc": [0.596835, 0.7668, 0.552102], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.8078812584000006, 3.8740478364119997, 3.1849580528550003]}, {"abc": [0.096835, 0.7332, 0.447898], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.6410257416, 3.142858163588, 0.5167515528550001]}, {"abc": [0.403165, 0.2332, 0.052102], "label": "Fe", "properties": {"magmom": 2.249}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1580567416, 0.365594836412, 2.151454947145]}, {"abc": [0.706016, 0.530789, 0.25], "label": "Fe", "properties": {"magmom": 2.049}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.635865265082, 1.7542265, 3.767592960608]}, {"abc": [0.793984, 0.030789, 0.25], "label": "Fe", "properties": {"magmom": 2.049}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.15289626508200002, 1.7542265, 4.237026539392001]}, {"abc": [0.293984, 0.469211, 0.75], "label": "Fe", "properties": {"magmom": 2.049}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.330072734918, 5.2626795, 1.5688200393920002]}, {"abc": [0.206016, 0.969211, 0.75], "label": "Fe", "properties": {"magmom": 2.049}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.813041734918, 5.2626795, 1.0993864606080002]}, {"abc": [0.082599, 0.345898, 0.25], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.717708022324, 1.7542265, 0.44078237738700005]}, {"abc": [0.417401, 0.845898, 0.25], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.200677022324, 1.7542265, 2.2274241226130003]}, {"abc": [0.917401, 0.654102, 0.75], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.248229977676, 5.2626795, 4.895630622613]}, {"abc": [0.582599, 0.154102, 0.75], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.765260977676, 5.2626795, 3.108988877387]}], "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_Fe3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.40320838\n_cell_length_b   11.40320838\n_cell_length_c   11.40320825\n_cell_angle_alpha   16.76381601\n_cell_angle_beta   16.76381601\n_cell_angle_gamma   16.76381574\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3S4\n_chemical_formula_sum   'Fe3 S4'\n_cell_volume   107.58974170\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  0.57728300  0.57728300  0.57728300  1.0\n  Fe  Fe1  1  0.42271700  0.42271700  0.42271700  1.0\n  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0\n  S  S3  1  0.86904800  0.86904800  0.86904800  1.0\n  S  S4  1  0.13095200  0.13095200  0.13095200  1.0\n  S  S5  1  0.72150500  0.72150500  0.72150500  1.0\n  S  S6  1  0.27849500  0.27849500  0.27849500  1.0\n", "composition": {"Fe": 3.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S4", "identifiers": {"materials_project_id": "mp-7096"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.565297268602151, "energy_above_hull": 0.21415652928571394, "formation_energy_per_atom": -0.5818713328571415, "is_stable": false, "ordering": "FiM", "theoretical": false, "total_magnetization": 1.448204, "volume": 107.58974169530593}, "record_id": "mp-7096", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.40320837515587, "alpha": 16.76381600760042, "b": 11.40320837515587, "beta": 16.76381600760042, "c": 11.40320824852813, "gamma": 16.76381574072959, "matrix": [[11.281404, -1.662253, 0.0], [11.281404, 1.662253, 0.0], [11.03648, 0.0, 2.86867]], "pbc": [true, true, true], "volume": 107.58974169530593}, "properties": {}, "sites": [{"abc": [0.577283, 0.577283, 0.577283], "label": "Fe", "properties": {"magmom": 0.801}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [19.396297774504, 0.0, 1.65603442361]}, {"abc": [0.422717, 0.422717, 0.422717], "label": "Fe", "properties": {"magmom": 0.801}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [14.202990225496002, 0.0, 1.2126355763899999]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": -0.134}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [16.799644, 0.0, 1.434335]}, {"abc": [0.869048, 0.869048, 0.869048], "label": "S", "properties": {"magmom": 0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [29.199394037824003, 0.0, 2.49301192616]}, {"abc": [0.130952, 0.130952, 0.130952], "label": "S", "properties": {"magmom": 0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.399893962176, 0.0, 0.37565807384]}, {"abc": [0.721505, 0.721505, 0.721505], "label": "S", "properties": {"magmom": -0.027}, "species": [{"element": "S", "occu": 1.0}], "xyz": [24.24205428844, 0.0, 2.0697597483499997]}, {"abc": [0.278495, 0.278495, 0.278495], "label": "S", "properties": {"magmom": -0.027}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.35723371156, 0.0, 0.79891025165]}], "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_Fe3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.71955248\n_cell_length_b   12.71955248\n_cell_length_c   12.71955268\n_cell_angle_alpha   13.91263388\n_cell_angle_beta   13.91263388\n_cell_angle_gamma   13.91263580\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3S4\n_chemical_formula_sum   'Fe3 S4'\n_cell_volume   103.53702563\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  0.54042900  0.54042900  0.54042900  1.0\n  Fe  Fe1  1  0.29765000  0.29765000  0.29765000  1.0\n  Fe  Fe2  1  0.11620300  0.11620300  0.11620300  1.0\n  S  S3  1  0.99779000  0.99779000  0.99779000  1.0\n  S  S4  1  0.91516300  0.91516300  0.91516300  1.0\n  S  S5  1  0.83240900  0.83240900  0.83240900  1.0\n  S  S6  1  0.75035700  0.75035700  0.75035700  1.0\n", "composition": {"Fe": 3.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S4", "identifiers": {"materials_project_id": "mp-10188"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.743995212139195, "energy_above_hull": 0.3715416264285709, "formation_energy_per_atom": -0.42448623571428457, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 3.8132306, "volume": 103.53702563491949}, "record_id": "mp-10188", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.71955247586349, "alpha": 13.912633880846116, "b": 12.71955247586349, "beta": 13.912633880846116, "c": 12.719552682376845, "gamma": 13.912635802825996, "matrix": [[12.625921, -1.540498, 0.0], [12.625921, 1.540498, 0.0], [12.437964, 0.0, 2.661592]], "pbc": [true, true, true], "volume": 103.53702563491949}, "properties": {}, "sites": [{"abc": [0.540429, 0.540429, 0.540429], "label": "Fe", "properties": {"magmom": 2.32}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [20.368664166774, 0.0, 1.4384015029680002]}, {"abc": [0.29765, 0.29765, 0.29765], "label": "Fe", "properties": {"magmom": 0.849}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [11.2183707559, 0.0, 0.7922228588000001]}, {"abc": [0.116203, 0.116203, 0.116203], "label": "Fe", "properties": {"magmom": 0.721}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.3796685266179995, 0.0, 0.309284975176]}, {"abc": [0.99779, 0.99779, 0.99779], "label": "S", "properties": {"magmom": -0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [37.60651152874, 0.0, 2.65570988168]}, {"abc": [0.915163, 0.915163, 0.915163], "label": "S", "properties": {"magmom": -0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [34.492315928378, 0.0, 2.435790519496]}, {"abc": [0.832409, 0.832409, 0.832409], "label": "S", "properties": {"magmom": -0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [31.373333722653996, 0.0, 2.215533135128]}, {"abc": [0.750357, 0.750357, 0.750357], "label": "S", "properties": {"magmom": -0.025}, "species": [{"element": "S", "occu": 1.0}], "xyz": [28.280809760742002, 0.0, 1.9971441883440002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 -2\"", "number": 160, "point_group": "3m", "symbol": "R3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.70552896\n_cell_length_b   6.70552896\n_cell_length_c   6.70552896\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   Fe3S4\n_chemical_formula_sum   'Fe6 S8'\n_cell_volume   213.19849269\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  0.12500000  0.12500000  0.62500000  1.0\n  Fe  Fe1  1  0.12500000  0.62500000  0.12500000  1.0\n  Fe  Fe2  1  0.62500000  0.12500000  0.12500000  1.0\n  Fe  Fe3  1  0.12500000  0.12500000  0.12500000  1.0\n  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe5  1  0.75000000  0.75000000  0.75000000  1.0\n  S  S6  1  0.36993500  0.36993500  0.36993500  1.0\n  S  S7  1  0.35980500  0.88006500  0.88006500  1.0\n  S  S8  1  0.88006500  0.88006500  0.35980500  1.0\n  S  S9  1  0.88006500  0.35980500  0.88006500  1.0\n  S  S10  1  0.36993500  0.36993500  0.89019500  1.0\n  S  S11  1  0.36993500  0.89019500  0.36993500  1.0\n  S  S12  1  0.88006500  0.88006500  0.88006500  1.0\n  S  S13  1  0.89019500  0.36993500  0.36993500  1.0\n", "composition": {"Fe": 6.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S4", "identifiers": {"materials_project_id": "mp-21515"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.607716946763771, "energy_above_hull": 0.13623365857142922, "formation_energy_per_atom": -0.6597942035714267, "is_stable": false, "ordering": "FiM", "theoretical": false, "total_magnetization": 4.0948833, "volume": 213.1984926878682}, "record_id": "mp-21515", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.7055289613310896, "alpha": 59.99999999999999, "b": 6.7055289613310896, "beta": 59.99999999999999, "c": 6.7055289613310896, "gamma": 59.99999999999999, "matrix": [[0.0, 4.741525, 4.741525], [4.741525, 0.0, 4.741525], [4.741525, 4.741525, 0.0]], "pbc": [true, true, true], "volume": 213.1984926878682}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.625], "label": "Fe", "properties": {"magmom": 1.956}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.55614375, 3.55614375, 1.18538125]}, {"abc": [0.125, 0.625, 0.125], "label": "Fe", "properties": {"magmom": 1.956}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.55614375, 1.18538125, 3.55614375]}, {"abc": [0.625, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.956}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.18538125, 3.55614375, 3.55614375]}, {"abc": [0.125, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.956}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.18538125, 1.18538125, 1.18538125]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": -1.81}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.741525, 4.741525, 4.741525]}, {"abc": [0.75, 0.75, 0.75], "label": "Fe", "properties": {"magmom": -1.81}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.112287500000001, 7.112287500000001, 7.112287500000001]}, {"abc": [0.369935, 0.369935, 0.369935], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.50811210175, 3.50811210175, 3.50811210175]}, {"abc": [0.359805, 0.880065, 0.880065], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.34570039825, 5.878874601750001, 5.878874601750001]}, {"abc": [0.880065, 0.880065, 0.359805], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.878874601750001, 5.878874601750001, 8.34570039825]}, {"abc": [0.880065, 0.359805, 0.880065], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.878874601750001, 8.34570039825, 5.878874601750001]}, {"abc": [0.369935, 0.369935, 0.890195], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.974937898249999, 5.974937898249999, 3.50811210175]}, {"abc": [0.369935, 0.890195, 0.369935], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.974937898249999, 3.50811210175, 5.974937898249999]}, {"abc": [0.880065, 0.880065, 0.880065], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.34570039825, 8.34570039825, 8.34570039825]}, {"abc": [0.890195, 0.369935, 0.369935], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.50811210175, 5.974937898249999, 5.974937898249999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.80811694\n_cell_length_b   6.80811694\n_cell_length_c   6.80811619\n_cell_angle_alpha   58.52617092\n_cell_angle_beta   58.52617092\n_cell_angle_gamma   58.52616933\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3S4\n_chemical_formula_sum   'Fe6 S8'\n_cell_volume   215.61222830\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  0.50000000  0.00000000  1.0\n  Fe  Fe1  1  0.50000000  0.00000000  0.50000000  1.0\n  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0\n  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0\n  Fe  Fe4  1  0.12684500  0.12684500  0.12684500  1.0\n  Fe  Fe5  1  0.87315500  0.87315500  0.87315500  1.0\n  S  S6  1  0.72901300  0.25979400  0.25979400  1.0\n  S  S7  1  0.74020600  0.74020600  0.27098700  1.0\n  S  S8  1  0.25407700  0.25407700  0.25407700  1.0\n  S  S9  1  0.74592300  0.74592300  0.74592300  1.0\n  S  S10  1  0.25979400  0.72901300  0.25979400  1.0\n  S  S11  1  0.27098700  0.74020600  0.74020600  1.0\n  S  S12  1  0.25979400  0.25979400  0.72901300  1.0\n  S  S13  1  0.74020600  0.27098700  0.74020600  1.0\n", "composition": {"Fe": 6.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S4", "identifiers": {"materials_project_id": "mp-850016"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.556134480622215, "energy_above_hull": 0.20607754785714327, "formation_energy_per_atom": -0.5899503142857127, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.1784996, "volume": 215.61222829582178}, "record_id": "mp-850016", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.808116944635573, "alpha": 58.52617091928108, "b": 6.808116944635573, "beta": 58.52617091928108, "c": 6.8081161892630035, "gamma": 58.526169326177914, "matrix": [[5.939295, -3.327947, 0.0], [5.939295, 3.327947, 0.0], [4.074556, 0.0, 5.454213]], "pbc": [true, true, true], "volume": 215.61222829582178}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {"magmom": -0.007}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.939295, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 0.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.0069255, -1.6639735, 2.7271065]}, {"abc": [0.0, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 0.011}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.0069255, 1.6639735, 2.7271065]}, {"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {"magmom": 0.116}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.976573, 0.0, 2.7271065]}, {"abc": [0.126845, 0.126845, 0.126845], "label": "Fe", "properties": {"magmom": 0.042}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.02357680437, 0.0, 0.6918396479850001]}, {"abc": [0.873155, 0.873155, 0.873155], "label": "Fe", "properties": {"magmom": 0.042}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [13.929569195630002, 0.0, 4.7623733520150004]}, {"abc": [0.729013, 0.259794, 0.259794], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.931361672529, -1.5615359633929997, 1.4169718121220003]}, {"abc": [0.740206, 0.740206, 0.270987], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.896755296312001, 0.0, 1.478020818231]}, {"abc": [0.254077, 0.254077, 0.254077], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.053327476242, 0.0, 1.385790076401]}, {"abc": [0.745923, 0.745923, 0.745923], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.899818523758002, 0.0, 4.068422923599]}, {"abc": [0.259794, 0.729013, 0.259794], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.931361672529, 1.5615359633929997, 1.4169718121220003]}, {"abc": [0.270987, 0.740206, 0.740206], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.021784327471, 1.5615359633930004, 4.037241187878]}, {"abc": [0.259794, 0.259794, 0.729013], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.056390703688001, 0.0, 3.9761921817690005]}, {"abc": [0.740206, 0.270987, 0.740206], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.021784327471, -1.5615359633930004, 4.037241187878]}], "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_Fe3S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.60965150\n_cell_length_b   11.60965150\n_cell_length_c   5.48643633\n_cell_angle_alpha   84.45751150\n_cell_angle_beta   84.45751150\n_cell_angle_gamma   16.33177014\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe3S4\n_chemical_formula_sum   'Fe6 S8'\n_cell_volume   206.94980629\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  0.86338700  0.86338700  0.17518000  1.0\n  Fe  Fe1  1  0.36998500  0.36998500  0.76296400  1.0\n  Fe  Fe2  1  0.74759300  0.74759300  0.29778800  1.0\n  Fe  Fe3  1  0.25240700  0.25240700  0.70221200  1.0\n  Fe  Fe4  1  0.63001500  0.63001500  0.23703600  1.0\n  Fe  Fe5  1  0.13661300  0.13661300  0.82482000  1.0\n  S  S6  1  0.92713300  0.92713300  0.85527100  1.0\n  S  S7  1  0.41151500  0.41151500  0.35718100  1.0\n  S  S8  1  0.70154200  0.70154200  0.93377500  1.0\n  S  S9  1  0.18558500  0.18558500  0.43770400  1.0\n  S  S10  1  0.81441500  0.81441500  0.56229600  1.0\n  S  S11  1  0.29845800  0.29845800  0.06622500  1.0\n  S  S12  1  0.07286700  0.07286700  0.14472900  1.0\n  S  S13  1  0.58848500  0.58848500  0.64281900  1.0\n", "composition": {"Fe": 6.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe3S4", "identifiers": {"materials_project_id": "mp-850032"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.74684333077798, "energy_above_hull": 0.1764443800000004, "formation_energy_per_atom": -0.6195834821428556, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0049022, "volume": 206.94980628766177}, "record_id": "mp-850032", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.609651497283672, "alpha": 84.45751150040728, "b": 11.609651497283672, "beta": 84.45751150040728, "c": 5.486436333749805, "gamma": 16.33177014367738, "matrix": [[1.64903, 11.491941, 0.0], [-1.64903, 11.491941, 0.0], [0.0, 0.535329, 5.460257]], "pbc": [true, true, true], "volume": 206.94980628766177}, "properties": {}, "sites": [{"abc": [0.863387, 0.863387, 0.17518], "label": "Fe", "properties": {"magmom": -0.003}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 19.937763862554004, 0.95652782126]}, {"abc": [0.369985, 0.369985, 0.762964], "label": "Fe", "properties": {"magmom": -0.005}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 8.912128336926001, 4.1659795217480005]}, {"abc": [0.747593, 0.747593, 0.297788], "label": "Fe", "properties": {"magmom": 0.01}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 17.342003848277997, 1.6259990115160001]}, {"abc": [0.252407, 0.252407, 0.702212], "label": "Fe", "properties": {"magmom": 0.01}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 6.177207151722, 3.834257988484]}, {"abc": [0.630015, 0.630015, 0.237036], "label": "Fe", "properties": {"magmom": -0.005}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 14.607082663074001, 1.2942774782520001]}, {"abc": [0.136613, 0.136613, 0.82482], "label": "Fe", "properties": {"magmom": -0.003}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 3.5814471374460006, 4.5037291787400004]}, {"abc": [0.927133, 0.927133, 0.855271], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 21.766966839465, 4.669999464647001]}, {"abc": [0.411515, 0.411515, 0.357181], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 9.649421548779001, 1.9503000555170003]}, {"abc": [0.701542, 0.701542, 0.933775], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 16.624035383019002, 5.0986514801750005]}, {"abc": [0.185585, 0.185585, 0.437704], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.499779385586001, 2.389976329928]}, {"abc": [0.814415, 0.814415, 0.562296], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 19.019431614414003, 3.0702806700720005]}, {"abc": [0.298458, 0.298458, 0.066225], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.895175616981001, 0.36160551982500005]}, {"abc": [0.072867, 0.072867, 0.144729], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.752244160535, 0.790257535353]}, {"abc": [0.588485, 0.588485, 0.642819], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 13.869789451221003, 3.5099569444830006]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-C 2y", "number": 12, "point_group": "2/m", "symbol": "C2/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.89126908\n_cell_length_b   10.06905432\n_cell_length_c   7.89945416\n_cell_angle_alpha   91.19086031\n_cell_angle_beta   89.99924224\n_cell_angle_gamma   89.31967114\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4S5\n_chemical_formula_sum   'Fe8 S10'\n_cell_volume   627.49197430\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  0.09664700  0.99619100  0.29274200  1.0\n  Fe  Fe1  1  0.20466600  0.99488500  0.59543400  1.0\n  Fe  Fe2  1  0.29401300  0.00440700  0.90047800  1.0\n  Fe  Fe3  1  0.40179500  0.00580300  0.20311600  1.0\n  Fe  Fe4  1  0.90301600  0.99631700  0.70699700  1.0\n  Fe  Fe5  1  0.79473800  0.99489300  0.40401400  1.0\n  Fe  Fe6  1  0.70605200  0.00437400  0.09995000  1.0\n  Fe  Fe7  1  0.59798700  0.00558400  0.79734200  1.0\n  S  S8  1  0.99767700  0.11850600  0.50293200  1.0\n  S  S9  1  0.20111100  0.12536100  0.10811000  1.0\n  S  S10  1  0.29794100  0.87617800  0.38621300  1.0\n  S  S11  1  0.39116800  0.12295400  0.70421700  1.0\n  S  S12  1  0.50197500  0.88177100  0.99694000  1.0\n  S  S13  1  0.89346700  0.87356900  0.20301600  1.0\n  S  S14  1  0.79504200  0.12511500  0.89885900  1.0\n  S  S15  1  0.70541800  0.87618000  0.60712500  1.0\n  S  S16  1  0.60544800  0.12388100  0.30143800  1.0\n  S  S17  1  0.10983700  0.87403100  0.79107700  1.0\n", "composition": {"Fe": 8.0, "S": 10.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe4S5", "identifiers": {"materials_project_id": "mp-850083"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.0308057139665, "energy_above_hull": 0.06218277333333333, "formation_energy_per_atom": -0.7252702374999992, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 0.022276, "volume": 627.4919743016429}, "record_id": "mp-850083", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.891269082407847, "alpha": 91.19086031474156, "b": 10.06905431953935, "beta": 89.99924224374266, "c": 7.899454160631796, "gamma": 89.31967114496734, "matrix": [[-0.120379, 7.887002, 0.229861], [0.291197, -0.169225, 10.06342], [7.888703, 0.131885, -0.390317]], "pbc": [true, true, true], "volume": 627.4919743016429}, "properties": {}, "sites": [{"abc": [0.096647, 0.996191, 0.292742], "label": "Fe", "properties": {"magmom": -0.077}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.58780825504, 0.632282938989, 9.933041630073001]}, {"abc": [0.204666, 0.994885, 0.595434], "label": "Fe", "properties": {"magmom": 0.093}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.962272021033, 1.5243705502969997, 9.826582325548001]}, {"abc": [0.294013, 0.004407, 0.900478], "label": "Fe", "properties": {"magmom": 0.066}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.069493814286, 2.4368948854810006, -0.239540257393]}, {"abc": [0.401795, 0.005803, 0.203116], "label": "Fe", "properties": {"magmom": -0.012}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5556439344339998, 3.194763909575, 0.07147539898300002]}, {"abc": [0.903016, 0.996317, 0.706997], "label": "Fe", "properties": {"magmom": -0.056}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.758709713276, 7.046729553052001, 9.957971636867002]}, {"abc": [0.794738, 0.994893, 0.404014], "label": "Fe", "properties": {"magmom": 0.021}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.381186545061, 6.153022813941001, 10.037011853040001]}, {"abc": [0.706052, 0.004374, 0.09995], "label": "Fe", "properties": {"magmom": 0.045}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.70475572682, 5.581075251703999, 0.167299033702]}, {"abc": [0.597987, 0.005584, 0.797342], "label": "Fe", "properties": {"magmom": -0.1}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.2196351944009995, 4.820537162244, -0.11756811032699999]}, {"abc": [0.997677, 0.118506, 0.502932], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8818904092950004, 7.914955503324, 1.225599773973]}, {"abc": [0.201111, 0.125361, 0.10811], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8651428873779998, 1.579206731347, 1.265590799321]}, {"abc": [0.297941, 0.876178, 0.386213], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2659942171659995, 2.2525257423369998, 8.735086725440002]}, {"abc": [0.391168, 0.122954, 0.704217], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.544074183817, 3.1572115667310006, 1.0523841435390002]}, {"abc": [0.501975, 0.881771, 0.99694], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.060905390181999, 3.9413415633749995, 8.599893762315002]}, {"abc": [0.893467, 0.873569, 0.203016], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7483589363479999, 6.925721067069, 8.917224367995003]}, {"abc": [0.795042, 0.125115, 0.898859], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.031558441614, 6.367871277423999, 1.0909939941590003]}, {"abc": [0.705418, 0.87618, 0.607125], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.959652282913, 5.495432296961, 8.742544213873]}, {"abc": [0.605448, 0.123881, 0.301438], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.3411454056789998, 4.793960975301, 1.268179039902]}, {"abc": [0.109837, 0.874031, 0.791077], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.481864640015, 0.822707932844, 8.512217487268]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4", "number": 75, "point_group": "4", "symbol": "P4", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.85387303\n_cell_length_b   7.85835612\n_cell_length_c   10.20474771\n_cell_angle_alpha   89.26431358\n_cell_angle_beta   91.28775421\n_cell_angle_gamma   90.00550235\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4S5\n_chemical_formula_sum   'Fe8 S10'\n_cell_volume   629.61105203\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  0.29209700  0.09649600  0.99627200  1.0\n  Fe  Fe1  1  0.59497900  0.20501300  0.99520200  1.0\n  Fe  Fe2  1  0.90088500  0.29382700  0.00451100  1.0\n  Fe  Fe3  1  0.20443500  0.40195200  0.00575700  1.0\n  Fe  Fe4  1  0.70781000  0.90342100  0.99634200  1.0\n  Fe  Fe5  1  0.40480200  0.79454900  0.99485600  1.0\n  Fe  Fe6  1  0.09923500  0.70610000  0.00424500  1.0\n  Fe  Fe7  1  0.79566200  0.59775300  0.00558000  1.0\n  S  S8  1  0.79002000  0.11029700  0.87540400  1.0\n  S  S9  1  0.10846500  0.20097100  0.12440300  1.0\n  S  S10  1  0.38606900  0.29779500  0.87685100  1.0\n  S  S11  1  0.70497100  0.39046900  0.12227200  1.0\n  S  S12  1  0.99647900  0.50178900  0.88393400  1.0\n  S  S13  1  0.20320100  0.89357400  0.87498200  1.0\n  S  S14  1  0.89873700  0.79451200  0.12417400  1.0\n  S  S15  1  0.60701400  0.70622000  0.87624900  1.0\n  S  S16  1  0.30187100  0.60554600  0.12229100  1.0\n  S  S17  1  0.50326800  0.99771700  0.11667500  1.0\n", "composition": {"Fe": 8.0, "S": 10.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe4S5", "identifiers": {"materials_project_id": "mp-850249"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.023970644675911, "energy_above_hull": 0.06171048499999987, "formation_energy_per_atom": -0.7257425258333328, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 0.0270683, "volume": 629.6110520337843}, "record_id": "mp-850249", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.853873030540855, "alpha": 89.2643135776397, "b": 7.858356120798356, "beta": 91.28775420986294, "c": 10.204747708028895, "gamma": 90.00550234503208, "matrix": [[7.842908, 0.132703, -0.393072], [-0.122077, 7.854016, 0.230848], [0.284299, -0.164268, 10.199464]], "pbc": [true, true, true], "volume": 629.6110520337842}, "properties": {}, "sites": [{"abc": [0.292097, 0.096496, 0.996272], "label": "Fe", "properties": {"magmom": -0.063}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.562349089212, 0.632987667231, 10.068901154832]}, {"abc": [0.594979, 0.205013, 0.995202], "label": "Fe", "properties": {"magmom": 0.011}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.9242731203289996, 1.5256510383089998, 9.963984227264]}, {"abc": [0.900885, 0.293827, 0.004511], "label": "Fe", "properties": {"magmom": 0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.03097112769, 2.426531088439, -0.24027351132000005]}, {"abc": [0.204435, 0.401952, 0.005757], "label": "Fe", "properties": {"magmom": 0.008}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5559325120190002, 3.1831208861609994, 0.071150455224]}, {"abc": [0.70781, 0.903421, 0.996342], "label": "Fe", "properties": {"magmom": 0.04}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.724260820321001, 7.02574439151, 10.092486999376]}, {"abc": [0.404802, 0.794549, 0.994856], "label": "Fe", "properties": {"magmom": 0.024}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3606652518870006, 6.130695993181999, 10.171301672992]}, {"abc": [0.099235, 0.7061, 0.004245], "label": "Fe", "properties": {"magmom": 0.06}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6932992549350001, 5.558192162144999, 0.16729199756000002]}, {"abc": [0.795662, 0.597753, 0.00558], "label": "Fe", "properties": {"magmom": -0.058}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.168918360535, 4.799431744993999, -0.11784935999999996]}, {"abc": [0.79002, 0.110297, 0.875404], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.431465933087, 0.8273115625399999, 8.643578683872]}, {"abc": [0.108465, 0.200971, 0.124403], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8615147279500002, 1.572387648427, 1.27260311892]}, {"abc": [0.386069, 0.297795, 0.876851], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2408375908860005, 2.2460806491589995, 8.860402674056001]}, {"abc": [0.704971, 0.390469, 0.122272], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.516117218882999, 3.140216163221, 1.0601434890080004]}, {"abc": [0.996479, 0.501789, 0.883934], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.005337777445002, 3.9280925170490004, 8.739802004960001]}, {"abc": [0.203201, 0.893574, 0.874982], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.733358422928, 6.901378332310999, 9.050754556928002]}, {"abc": [0.898737, 0.794512, 0.124174], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.987022509798, 6.3389772416709995, 1.0966513988480002]}, {"abc": [0.607014, 0.70622, 0.876249], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.923658452223, 5.483276087629999, 8.861699398088]}, {"abc": [0.301871, 0.605546, 0.122291], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.3283904508349997, 4.775938662061001, 1.26843469732]}, {"abc": [0.503268, 0.997717, 0.116675], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.858456910960001, 7.883704485975999, 1.2225228769200003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2y", "number": 3, "point_group": "2", "symbol": "P2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe4S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.37220200\n_cell_length_b   7.85556400\n_cell_length_c   7.85811169\n_cell_angle_alpha   89.93737509\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe4S5\n_chemical_formula_sum   'Fe8 S10'\n_cell_volume   640.27460284\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  0.99600800  0.09627800  0.79274400  1.0\n  Fe  Fe1  1  0.99504300  0.20570200  0.09521900  1.0\n  Fe  Fe2  1  0.00469200  0.29415500  0.40125800  1.0\n  Fe  Fe3  1  0.00567400  0.40210200  0.70503700  1.0\n  Fe  Fe4  1  0.99600800  0.90372200  0.20725600  1.0\n  Fe  Fe5  1  0.99504300  0.79429800  0.90478100  1.0\n  Fe  Fe6  1  0.00469200  0.70584500  0.59874200  1.0\n  Fe  Fe7  1  0.00567400  0.59789800  0.29496300  1.0\n  S  S8  1  0.87711500  0.11067200  0.29117700  1.0\n  S  S9  1  0.12241400  0.20051400  0.60935700  1.0\n  S  S10  1  0.87813400  0.29768300  0.88587300  1.0\n  S  S11  1  0.12148200  0.39028900  0.20518200  1.0\n  S  S12  1  0.88446900  0.50000000  0.50000000  1.0\n  S  S13  1  0.87711500  0.88932800  0.70882300  1.0\n  S  S14  1  0.12241400  0.79948600  0.39064300  1.0\n  S  S15  1  0.87813400  0.70231700  0.11412700  1.0\n  S  S16  1  0.12148200  0.60971100  0.79481800  1.0\n  S  S17  1  0.11610600  0.00000000  0.00000000  1.0\n", "composition": {"Fe": 8.0, "S": 10.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe4S5", "identifiers": {"materials_project_id": "mp-870701"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.990262117578756, "energy_above_hull": 0.06386601999999986, "formation_energy_per_atom": -0.7235869908333328, "is_stable": false, "ordering": "AFM", "theoretical": true, "total_magnetization": 0.0710819, "volume": 640.2746028398299}, "record_id": "mp-870701", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.372202, "alpha": 89.93737508864841, "b": 7.855564, "beta": 90.0, "c": 7.858111693935764, "gamma": 90.0, "matrix": [[10.372202, 0.0, 0.0], [0.0, 7.855564, 0.0], [0.0, 0.008589, 7.858107]], "pbc": [true, true, true], "volume": 640.2746028398299}, "properties": {}, "sites": [{"abc": [0.996008, 0.096278, 0.792744], "label": "Fe", "properties": {"magmom": -0.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.330796169615999, 0.763126869008, 6.229467175608001]}, {"abc": [0.995043, 0.205702, 0.095219], "label": "Fe", "properties": {"magmom": 0.098}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.320786994686, 1.616723061919, 0.748241090433]}, {"abc": [0.004692, 0.294155, 0.401258], "label": "Fe", "properties": {"magmom": 0.103}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.048666371784, 2.314199833382, 3.153128298606]}, {"abc": [0.005674, 0.402102, 0.705037], "label": "Fe", "properties": {"magmom": -0.083}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.058851874148, 3.1647935583210005, 5.540256184959]}, {"abc": [0.996008, 0.903722, 0.207256], "label": "Fe", "properties": {"magmom": -0.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.330796169615999, 7.101026130992, 1.628639824392]}, {"abc": [0.995043, 0.794298, 0.904781], "label": "Fe", "properties": {"magmom": 0.098}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [10.320786994686, 6.247429938081, 7.109865909567]}, {"abc": [0.004692, 0.705845, 0.598742], "label": "Fe", "properties": {"magmom": 0.103}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.048666371784, 5.549953166618, 4.704978701394]}, {"abc": [0.005674, 0.597898, 0.294963], "label": "Fe", "properties": {"magmom": -0.083}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.058851874148, 4.699359441679, 2.317850815041]}, {"abc": [0.877115, 0.110672, 0.291177], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.09761395723, 0.8718918982610001, 2.2881000219390004]}, {"abc": [0.122414, 0.200514, 0.609357], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.269702735628, 1.5803843271690001, 4.788392507199]}, {"abc": [0.878134, 0.297683, 0.885873], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.108183231067999, 2.346076621409, 6.961284822411001]}, {"abc": [0.121482, 0.390289, 0.205182], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.260035843364, 3.067702526194, 1.6123421104740001]}, {"abc": [0.884469, 0.5, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.173891130738, 3.9320765, 3.9290535]}, {"abc": [0.877115, 0.889328, 0.708823], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.09761395723, 6.992261101739, 5.570006978061]}, {"abc": [0.122414, 0.799486, 0.390643], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.269702735628, 6.283768672831001, 3.0697144928010003]}, {"abc": [0.878134, 0.702317, 0.114127], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.108183231067999, 5.518076378590999, 0.8968221775890001]}, {"abc": [0.121482, 0.609711, 0.794818], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.260035843364, 4.796450473806, 6.245764889526001]}, {"abc": [0.116106, 0.0, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.204274885412, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab -1ab", "number": 85, "point_group": "4/m", "symbol": "P4/n", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe7S12\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.40380700\n_cell_length_b   5.40067600\n_cell_length_c   37.80893896\n_cell_angle_alpha   87.58488117\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S12\n_chemical_formula_sum   'Fe28 S48'\n_cell_volume   1102.44392236\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  0.26464200  0.99323300  0.99529300  1.0\n  Fe  Fe1  1  0.28069100  0.98782100  0.42895900  1.0\n  Fe  Fe2  1  0.26246300  0.99348700  0.85269200  1.0\n  Fe  Fe3  1  0.75794000  0.49161800  0.00093700  1.0\n  Fe  Fe4  1  0.74496800  0.53394000  0.28775700  1.0\n  Fe  Fe5  1  0.24356600  0.49556400  0.21532500  1.0\n  Fe  Fe6  1  0.74903000  0.53146100  0.14527400  1.0\n  Fe  Fe7  1  0.25081900  0.52457300  0.07371700  1.0\n  Fe  Fe8  1  0.74476100  0.53398500  0.43055300  1.0\n  Fe  Fe9  1  0.24383300  0.49343600  0.35807100  1.0\n  Fe  Fe10  1  0.24206000  0.49161800  0.50093700  1.0\n  Fe  Fe11  1  0.75616700  0.49343600  0.85807100  1.0\n  Fe  Fe12  1  0.74918100  0.52457300  0.57371700  1.0\n  Fe  Fe13  1  0.25097000  0.53146100  0.64527400  1.0\n  Fe  Fe14  1  0.75643400  0.49556400  0.71532500  1.0\n  Fe  Fe15  1  0.25503200  0.53394000  0.78775700  1.0\n  Fe  Fe16  1  0.25523900  0.53398500  0.93055300  1.0\n  Fe  Fe17  1  0.68466400  0.96559300  0.06941100  1.0\n  Fe  Fe18  1  0.28423400  0.99843700  0.14213200  1.0\n  Fe  Fe19  1  0.73553400  0.99296300  0.20986700  1.0\n  Fe  Fe20  1  0.73753700  0.99348700  0.35269200  1.0\n  Fe  Fe21  1  0.73535800  0.99323300  0.49529300  1.0\n  Fe  Fe22  1  0.28086200  0.98770200  0.28608100  1.0\n  Fe  Fe23  1  0.31533600  0.96559300  0.56941100  1.0\n  Fe  Fe24  1  0.71576600  0.99843700  0.64213200  1.0\n  Fe  Fe25  1  0.71913800  0.98770200  0.78608100  1.0\n  Fe  Fe26  1  0.71930900  0.98782100  0.92895900  1.0\n  Fe  Fe27  1  0.26446600  0.99296300  0.70986700  1.0\n  S  S28  1  0.12230600  0.11774500  0.19780400  1.0\n  S  S29  1  0.12551000  0.11483200  0.34078100  1.0\n  S  S30  1  0.12271800  0.11583100  0.48346500  1.0\n  S  S31  1  0.87769400  0.11774500  0.69780400  1.0\n  S  S32  1  0.87449000  0.11483200  0.84078100  1.0\n  S  S33  1  0.87728200  0.11583100  0.98346500  1.0\n  S  S34  1  0.63162500  0.36030000  0.05566900  1.0\n  S  S35  1  0.62285500  0.38481500  0.19849300  1.0\n  S  S36  1  0.62322400  0.38590500  0.34105300  1.0\n  S  S37  1  0.62384700  0.39302700  0.62683300  1.0\n  S  S38  1  0.62111900  0.38603700  0.48386400  1.0\n  S  S39  1  0.63564200  0.37655400  0.76959400  1.0\n  S  S40  1  0.63545100  0.37654900  0.91240100  1.0\n  S  S41  1  0.36435800  0.37655400  0.26959400  1.0\n  S  S42  1  0.37615300  0.39302700  0.12683300  1.0\n  S  S43  1  0.36454900  0.37654900  0.41240100  1.0\n  S  S44  1  0.36837500  0.36030000  0.55566900  1.0\n  S  S45  1  0.37677600  0.38590500  0.84105300  1.0\n  S  S46  1  0.37714500  0.38481500  0.69849300  1.0\n  S  S47  1  0.37888100  0.38603700  0.98386400  1.0\n  S  S48  1  0.86592700  0.60509000  0.08972500  1.0\n  S  S49  1  0.86518600  0.61121300  0.23196800  1.0\n  S  S50  1  0.86241900  0.62115300  0.66086300  1.0\n  S  S51  1  0.86449400  0.60937500  0.51793700  1.0\n  S  S52  1  0.86566500  0.61033200  0.37469100  1.0\n  S  S53  1  0.86567300  0.61542700  0.80338300  1.0\n  S  S54  1  0.86645600  0.61593300  0.94637500  1.0\n  S  S55  1  0.13550600  0.60937500  0.01793700  1.0\n  S  S56  1  0.13758100  0.62115300  0.16086300  1.0\n  S  S57  1  0.13354400  0.61593300  0.44637500  1.0\n  S  S58  1  0.13407300  0.60509000  0.58972500  1.0\n  S  S59  1  0.13432700  0.61542700  0.30338300  1.0\n  S  S60  1  0.13481400  0.61121300  0.73196800  1.0\n  S  S61  1  0.13433500  0.61033200  0.87469100  1.0\n  S  S62  1  0.31651900  0.90143300  0.08671100  1.0\n  S  S63  1  0.63062800  0.86751700  0.01565400  1.0\n  S  S64  1  0.65084500  0.90100000  0.15677600  1.0\n  S  S65  1  0.36352700  0.87439900  0.23040200  1.0\n  S  S66  1  0.36462200  0.87333100  0.37339700  1.0\n  S  S67  1  0.36937200  0.86751700  0.51565400  1.0\n  S  S68  1  0.65157400  0.90243700  0.44252400  1.0\n  S  S69  1  0.65173000  0.90235200  0.29979900  1.0\n  S  S70  1  0.34915500  0.90100000  0.65677600  1.0\n  S  S71  1  0.34827000  0.90235200  0.79979900  1.0\n  S  S72  1  0.34842600  0.90243700  0.94252400  1.0\n  S  S73  1  0.63647300  0.87439900  0.73040200  1.0\n  S  S74  1  0.63537800  0.87333100  0.87339700  1.0\n  S  S75  1  0.68348100  0.90143300  0.58671100  1.0\n", "composition": {"Fe": 28.0, "S": 48.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S12", "identifiers": {"materials_project_id": "mp-684707"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.13949999999999996, "density": 4.673514278359623, "energy_above_hull": 0.23845148539473637, "formation_energy_per_atom": -0.590070550131578, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0026782, "volume": 1102.4439223649958}, "record_id": "mp-684707", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.403807, "alpha": 87.58488117173943, "b": 5.400676, "beta": 90.0, "c": 37.808938962189735, "gamma": 90.0, "matrix": [[5.403807, 0.0, 0.0], [0.0, 5.400676, 0.0], [0.0, 1.593242, 37.775355]], "pbc": [true, true, true], "volume": 1102.4439223649958}, "properties": {}, "sites": [{"abc": [0.264642, 0.993233, 0.995293], "label": "Fe", "properties": {"magmom": 0.0}, 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[{"element": "S", "occu": 1.0}], "xyz": [1.7104075878329998, 5.00649917577, 3.275538807405]}, {"abc": [0.630628, 0.867517, 0.015654], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4077920007959994, 4.710118851759999, 0.59133540717]}, {"abc": [0.650845, 0.901, 0.156776], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5170407669149997, 5.115791183792, 5.922269055479999]}, {"abc": [0.363527, 0.874399, 0.230402], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9644297472889998, 5.089431837008, 8.703517342709999]}, {"abc": [0.364622, 0.873331, 0.373397], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.970346915954, 5.31148955483, 14.105204230934998]}, {"abc": [0.369372, 0.867517, 0.515654], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9960149992039997, 5.506739851759999, 19.479012907169995]}, {"abc": [0.651574, 0.902437, 0.442524], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.520980142218, 5.57881767022, 16.716501196019998]}, {"abc": [0.65173, 0.902352, 0.299799], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.52182313611, 5.35096314831, 11.325013653644998]}, {"abc": [0.349155, 0.901, 0.656776], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.886766233085, 5.912412183792, 24.80994655548]}, {"abc": [0.34827, 0.902352, 0.799799], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.88198386389, 6.14758414831, 30.212691153645]}, {"abc": [0.348426, 0.902437, 0.942524], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.882826857782, 6.37543867022, 35.60417869602]}, {"abc": [0.636473, 0.874399, 0.730402], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4393772527109996, 5.886052837008, 27.59119484271]}, {"abc": [0.635378, 0.873331, 0.873397], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4334600840459997, 6.10811055483, 32.992881730935]}, {"abc": [0.683481, 0.901433, 0.586711], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.693399412167, 5.80312017577, 22.163216307404998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P -2yc", "number": 7, "point_group": "m", "symbol": "Pc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe7S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.64482143\n_cell_length_b   6.64482143\n_cell_length_c   15.77436300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999435\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S8\n_chemical_formula_sum   'Fe21 S24'\n_cell_volume   603.18303217\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  0.47936500  0.47245400  0.17967600  1.0\n  Fe  Fe1  1  0.52754600  0.00691200  0.51301000  1.0\n  Fe  Fe2  1  0.99308800  0.52063500  0.84634300  1.0\n  Fe  Fe3  1  0.43273200  0.96295700  0.16240900  1.0\n  Fe  Fe4  1  0.03704300  0.46977400  0.49574300  1.0\n  Fe  Fe5  1  0.53022600  0.56726800  0.82907600  1.0\n  Fe  Fe6  1  0.01249500  0.96216500  0.16220500  1.0\n  Fe  Fe7  1  0.03783500  0.05033000  0.49553800  1.0\n  Fe  Fe8  1  0.94967000  0.98750500  0.82887200  1.0\n  Fe  Fe9  1  0.01012900  0.54171600  0.15383500  1.0\n  Fe  Fe10  1  0.45828400  0.46841300  0.48716900  1.0\n  Fe  Fe11  1  0.53158700  0.98987100  0.82050200  1.0\n  Fe  Fe12  1  0.52737200  0.00215500  0.33439800  1.0\n  Fe  Fe13  1  0.99784500  0.52521700  0.66773200  1.0\n  Fe  Fe14  1  0.47478300  0.47262800  0.00106500  1.0\n  Fe  Fe15  1  0.95203800  0.00003400  0.32496200  1.0\n  Fe  Fe16  1  0.99996600  0.95200300  0.65829500  1.0\n  Fe  Fe17  1  0.04799700  0.04796200  0.99162900  1.0\n  Fe  Fe18  1  0.95529400  0.43026400  0.31971600  1.0\n  Fe  Fe19  1  0.56973600  0.52503000  0.65304900  1.0\n  Fe  Fe20  1  0.47497000  0.04470600  0.98638300  1.0\n  S  S21  1  0.16435700  0.33018100  0.09056900  1.0\n  S  S22  1  0.66981900  0.83417600  0.42390200  1.0\n  S  S23  1  0.16582400  0.83564300  0.75723600  1.0\n  S  S24  1  0.15946400  0.83448600  0.06603000  1.0\n  S  S25  1  0.16551400  0.32497800  0.39936300  1.0\n  S  S26  1  0.67502200  0.84053600  0.73269600  1.0\n  S  S27  1  0.64525200  0.32625800  0.08884200  1.0\n  S  S28  1  0.67374200  0.31899400  0.42217600  1.0\n  S  S29  1  0.68100600  0.35474800  0.75550900  1.0\n  S  S30  1  0.64264700  0.80398100  0.08866300  1.0\n  S  S31  1  0.19601900  0.83866600  0.42199600  1.0\n  S  S32  1  0.16133400  0.35735300  0.75533000  1.0\n  S  S33  1  0.31722900  0.14342900  0.25465000  1.0\n  S  S34  1  0.85657100  0.17380000  0.58798300  1.0\n  S  S35  1  0.82620000  0.68277100  0.92131700  1.0\n  S  S36  1  0.31385800  0.64949500  0.24819000  1.0\n  S  S37  1  0.35050500  0.66436300  0.58152300  1.0\n  S  S38  1  0.33563700  0.68614200  0.91485600  1.0\n  S  S39  1  0.81879500  0.64735400  0.25161100  1.0\n  S  S40  1  0.35264600  0.17144100  0.58494400  1.0\n  S  S41  1  0.82855900  0.18120500  0.91827700  1.0\n  S  S42  1  0.80610400  0.13971400  0.22894400  1.0\n  S  S43  1  0.86028600  0.66639000  0.56227700  1.0\n  S  S44  1  0.33361000  0.19389600  0.89561000  1.0\n", "composition": {"Fe": 21.0, "S": 24.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S8", "identifiers": {"materials_project_id": "mp-21688"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.347088966785761, "energy_above_hull": 0.16568155700000098, "formation_energy_per_atom": -0.6097666619999991, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 18.0541715, "volume": 603.1830321681432}, "record_id": "mp-21688", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.6448214322114785, "alpha": 90.0, "b": 6.6448214322114785, "beta": 90.0, "c": 15.774363, "gamma": 119.99999434678763, "matrix": [[3.322411, -5.754584, 0.0], [3.322411, 5.754584, 0.0], [0.0, 0.0, 15.774363]], "pbc": [true, true, true], "volume": 603.1830321681432}, "properties": {}, "sites": [{"abc": [0.479365, 0.472454, 0.179676], "label": "Fe", "properties": {"magmom": 0.446}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.1623339156089996, -0.0397699300240002, 2.834274446388]}, {"abc": [0.527546, 0.006912, 0.51301], "label": "Fe", "properties": {"magmom": 0.441}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7756891382379998, -2.9960320862559997, 8.092405962629998]}, {"abc": [0.993088, 0.520635, 0.846343], "label": "Fe", "properties": {"magmom": 0.456}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.029209946152999, -2.718770474552, 13.350521704509]}, {"abc": [0.432732, 0.962957, 0.162409], "label": "Fe", "properties": {"magmom": 0.003}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.637052486179, 3.0512243013999996, 2.561898520467]}, {"abc": [0.037043, 0.469774, 0.495743], "label": "Fe", "properties": {"magmom": 0.048}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.683854375787, 2.490186888904, 7.820030036708999]}, {"abc": [0.530226, 0.567268, 0.829076], "label": "Fe", "properties": {"magmom": 0.092}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.6463261380339995, 0.2131613005280002, 13.078145778588]}, {"abc": [0.012495, 0.962165, 0.162205], "label": "Fe", "properties": {"magmom": 0.292}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.23822110526, 5.464955787280001, 2.5586805504149996]}, {"abc": [0.037835, 0.05033, 0.495538], "label": "Fe", "properties": {"magmom": 0.225}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.292920365815, 0.07190352707999997, 7.816796292293999]}, {"abc": [0.94967, 0.987505, 0.828872], "label": "Fe", "properties": {"magmom": 0.24}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.436091528924999, 0.21772468564000036, 13.074927808536]}, {"abc": [0.010129, 0.541716, 0.153835], "label": "Fe", "properties": {"magmom": 0.481}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.8334558982949998, 3.059062044808, 2.4266491321049997]}, {"abc": [0.458284, 0.468413, 0.487169], "label": "Fe", "properties": {"magmom": 0.474}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.078868306467, 0.05828818133600011, 7.684780648347]}, {"abc": [0.531587, 0.989871, 0.820502], "label": "Fe", "properties": {"magmom": 0.463}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.054908795237999, 2.6372337738559994, 12.942896390225998]}, {"abc": [0.527372, 0.002155, 0.334398], "label": "Fe", "properties": {"magmom": 1.426}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7593063295969997, -3.022405344728, 5.274915438473999]}, {"abc": [0.997845, 0.525217, 0.667732], "label": "Fe", "properties": {"magmom": 1.424}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.060237942482, -2.7197775267519995, 10.533046954716]}, {"abc": [0.474783, 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0.834486, 0.06603], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.30231041345, 3.884470800848, 1.04158118889]}, {"abc": [0.165514, 0.324978, 0.399363], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6296160162119997, 0.9176489829760001, 6.2996969307690005]}, {"abc": [0.675022, 0.840536, 0.732696], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.035306570337999, 0.9524642161760002, 11.557812672648]}, {"abc": [0.645252, 0.326258, 0.088842], "label": "S", "properties": {"magmom": 0.011}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2277555106099998, -1.8356777684960006, 1.401425957646]}, {"abc": [0.673742, 0.318994, 0.422176], "label": "S", "properties": {"magmom": 0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2982770064959994, -2.0414271648319997, 6.6595574738879995]}, {"abc": [0.681006, 0.354748, 0.755509], "label": "S", "properties": {"magmom": 0.011}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4412004828939997, -1.877479066672, 11.917673215767]}, {"abc": [0.642647, 0.803981, 0.088663], "label": "S", "properties": {"magmom": 0.038}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.806292780107999, 0.9284100550559997, 1.398602346669]}, {"abc": [0.196019, 0.838666, 0.421996], "label": "S", "properties": {"magmom": 0.034}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4376488255349997, 3.6981661438480002, 6.656718088548]}, {"abc": [0.161334, 0.357353, 0.75533], "label": "S", "properties": {"magmom": 0.037}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7232913943569996, 1.128007801096, 11.914849604789998]}, {"abc": [0.317229, 0.143429, 0.25465], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5304952064379997, -1.0001466992, 4.016941537949999]}, {"abc": [0.856571, 0.1738, 0.587983], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4233159444809997, -3.9290630722640003, 9.275057279829]}, {"abc": [0.8262, 0.682771, 0.921317], "label": "S", "properties": {"magmom": 0.019}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.013421849081, -0.825374228536, 14.533188796071]}, {"abc": [0.313858, 0.649495, 0.24819], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2006546040829997, 1.9314513100080004, 3.91503915297]}, {"abc": [0.350505, 0.664363, 0.581523], "label": "S", "properties": {"magmom": -0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.371808606748, 1.8061222250720004, 9.173154894849]}, {"abc": [0.335637, 0.686142, 0.914856], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.3947697891689996, 2.0170104649200002, 14.431270636728]}, {"abc": [0.818795, 0.647354, 0.251611], "label": "S", "properties": {"magmom": -0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.871149565239, -0.9865716355440002, 3.9690032487929994]}, {"abc": [0.352646, 0.171441, 0.584944], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7412324137569999, -1.04275939372, 9.227118990672]}, {"abc": [0.828559, 0.181205, 0.918277], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.354851021004, -3.7252529707360003, 14.485234732551]}, {"abc": [0.806104, 0.139714, 0.228944], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.142396127198, -3.83479723176, 3.611445762672]}, {"abc": [0.860286, 0.66639, 0.562277], "label": "S", "properties": {"magmom": -0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.072245135836, -1.1157908192639994, 8.869561504551]}, {"abc": [0.33361, 0.193896, 0.89561], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.752591736966, -0.803995948976, 14.12767724643]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 31", "number": 144, "point_group": "3", "symbol": "P3_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe7S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.53462913\n_cell_length_b   6.53462913\n_cell_length_c   11.52931416\n_cell_angle_alpha   68.14462647\n_cell_angle_beta   68.14462647\n_cell_angle_gamma   61.45561046\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S8\n_chemical_formula_sum   'Fe14 S16'\n_cell_volume   389.81673464\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  0.21772300  0.60358600  0.97001200  1.0\n  Fe  Fe1  1  0.39641400  0.78227700  0.52998800  1.0\n  Fe  Fe2  1  0.78227700  0.39641400  0.02998800  1.0\n  Fe  Fe3  1  0.60358600  0.21772300  0.47001200  1.0\n  Fe  Fe4  1  0.17188100  0.38025000  0.22961400  1.0\n  Fe  Fe5  1  0.61975000  0.82811900  0.27038600  1.0\n  Fe  Fe6  1  0.82811900  0.61975000  0.77038600  1.0\n  Fe  Fe7  1  0.38025000  0.17188100  0.72961400  1.0\n  Fe  Fe8  1  0.00165900  0.20960500  0.50083400  1.0\n  Fe  Fe9  1  0.79039500  0.99834100  0.99916600  1.0\n  Fe  Fe10  1  0.99834100  0.79039500  0.49916600  1.0\n  Fe  Fe11  1  0.20960500  0.00165900  0.00083400  1.0\n  Fe  Fe12  1  0.19787000  0.80213000  0.25000000  1.0\n  Fe  Fe13  1  0.80213000  0.19787000  0.75000000  1.0\n  S  S14  1  0.12671500  0.40393700  0.88238400  1.0\n  S  S15  1  0.59606300  0.87328500  0.61761600  1.0\n  S  S16  1  0.87328500  0.59606300  0.11761600  1.0\n  S  S17  1  0.40393700  0.12671500  0.38238400  1.0\n  S  S18  1  0.39158800  0.58557600  0.10995600  1.0\n  S  S19  1  0.41442400  0.60841200  0.39004400  1.0\n  S  S20  1  0.60841200  0.41442400  0.89004400  1.0\n  S  S21  1  0.58557600  0.39158800  0.60995600  1.0\n  S  S22  1  0.86426700  0.05116600  0.15376300  1.0\n  S  S23  1  0.94883400  0.13573300  0.34623700  1.0\n  S  S24  1  0.13573300  0.94883400  0.84623700  1.0\n  S  S25  1  0.05116600  0.86426700  0.65376300  1.0\n  S  S26  1  0.07774500  0.37638900  0.62933300  1.0\n  S  S27  1  0.62361100  0.92225500  0.87066700  1.0\n  S  S28  1  0.92225500  0.62361100  0.37066700  1.0\n  S  S29  1  0.37638900  0.07774500  0.12933300  1.0\n", "composition": {"Fe": 14.0, "S": 16.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S8", "identifiers": {"materials_project_id": "mp-542794"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.515879727818569, "energy_above_hull": 0.12639677800000104, "formation_energy_per_atom": -0.6490514409999985, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 7.8210907, "volume": 389.8167346413113}, "record_id": "mp-542794", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.534629127704265, "alpha": 68.14462647337226, "b": 6.534629127704265, "beta": 68.14462647337226, "c": 11.52931416359989, "gamma": 61.45561045504714, "matrix": [[3.338935, 5.617196, 0.0], [-3.338935, 5.617196, 0.0], [0.0, 4.992948, 10.392091]], "pbc": [true, true, true], "volume": 389.8167346413113}, "properties": {}, "sites": [{"abc": [0.217723, 0.603586, 0.970012], "label": "Fe", "properties": {"magmom": 0.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.288371475905, 9.45667310494, 10.080452975092001]}, {"abc": [0.396414, 0.782277, 0.529988], "label": "Fe", "properties": {"magmom": 0.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.2883714759050002, 9.267140895059999, 5.507683524908001]}, {"abc": [0.782277, 0.396414, 0.029988], "label": "Fe", "properties": {"magmom": 0.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.2883714759050002, 6.77066689506, 0.311638024908]}, {"abc": [0.603586, 0.217723, 0.470012], "label": "Fe", "properties": {"magmom": 0.159}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.288371475905, 6.96019910494, 4.884407475092]}, {"abc": [0.171881, 0.38025, 0.229614], "label": "Fe", "properties": {"magmom": 0.394}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6957305470149999, 4.247878806748, 2.3861695828740004]}, {"abc": [0.61975, 0.828119, 0.270386], "label": "Fe", "properties": {"magmom": 0.394}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.6957305470150001, 9.482987193252, 2.8098759171260004]}, {"abc": [0.828119, 0.61975, 0.770386], "label": "Fe", "properties": {"magmom": 0.394}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6957305470150001, 11.979461193252, 8.005921417126]}, {"abc": [0.38025, 0.171881, 0.729614], "label": "Fe", "properties": {"magmom": 0.394}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.6957305470149999, 6.744352806748, 7.582215082874001]}, {"abc": [0.001659, 0.209605, 0.500834], "label": "Fe", "properties": {"magmom": 1.27}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.69431817751, 3.6873494143760004, 5.204712503894]}, {"abc": [0.790395, 0.998341, 0.999166], "label": "Fe", "properties": {"magmom": 1.27}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.69431817751, 15.036464585624, 10.383423996106]}, {"abc": [0.998341, 0.790395, 0.499166], "label": "Fe", "properties": {"magmom": 1.27}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.69431817751, 12.539990585623999, 5.1873784961060005]}, {"abc": [0.209605, 0.001659, 0.000834], "label": "Fe", "properties": {"magmom": 1.27}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.69431817751, 1.190875414376, 0.008667003894]}, {"abc": [0.19787, 0.80213, 0.25], "label": "Fe", "properties": {"magmom": 0.315}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-2.0175848631000006, 6.8654329999999995, 2.59802275]}, {"abc": [0.80213, 0.19787, 0.75], "label": "Fe", "properties": {"magmom": 0.315}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.0175848631000006, 9.361907, 7.7940682500000005]}, {"abc": [0.126715, 0.403937, 0.882384], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.92562623857, 7.386473719824, 9.169814824944]}, {"abc": [0.596063, 0.873285, 0.617616], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.92562623857, 11.337340280176, 6.418321675056001]}, {"abc": [0.873285, 0.596063, 0.117616], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.92562623857, 8.840866280176, 1.222276175056]}, {"abc": [0.403937, 0.126715, 0.382384], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.92562623857, 4.889999719824, 3.9737693249440005]}, {"abc": [0.391588, 0.585576, 0.109956], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.64771332278, 6.037926302432, 1.142672757996]}, {"abc": [0.414424, 0.608412, 0.390044], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.6477133227799998, 7.692939697568, 4.053372742004]}, {"abc": [0.608412, 0.414424, 0.890044], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6477133227799998, 10.189413697568, 9.249418242004]}, {"abc": [0.585576, 0.391588, 0.609956], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.64771332278, 8.534400302432001, 6.338718257996001]}, {"abc": [0.864267, 0.051166, 0.153763], "label": "S", "properties": {"magmom": -0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.7148913874350002, 5.909897249192, 1.5979190884330001]}, {"abc": [0.948834, 0.135733, 0.346237], "label": "S", "properties": {"magmom": -0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.714891387435, 7.8209687508079995, 3.598126411567]}, {"abc": [0.135733, 0.948834, 0.846237], "label": "S", "properties": {"magmom": -0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.714891387435, 10.317442750808, 8.794171911567]}, {"abc": [0.051166, 0.864267, 0.653763], "label": "S", "properties": {"magmom": -0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.7148913874350002, 8.406371249192, 6.793964588433]}, {"abc": [0.077745, 0.376389, 0.629333], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.99715290414, 5.6931866319480005, 6.540085805303001]}, {"abc": [0.623611, 0.922255, 0.870667], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.9971529041400005, 13.030627368052, 9.048050694697]}, {"abc": [0.922255, 0.623611, 0.370667], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9971529041400005, 10.534153368052001, 3.8520051946970004]}, {"abc": [0.376389, 0.077745, 0.129333], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.99715290414, 3.196712631948, 1.3440403053030001]}], "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_Fe7S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.58205000\n_cell_length_b   6.58205043\n_cell_length_c   15.56692500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999786\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S8\n_chemical_formula_sum   'Fe21 S24'\n_cell_volume   584.05783766\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  0.41027200  0.42507800  0.14651100  1.0\n  Fe  Fe1  1  0.08349800  0.00000000  0.33333300  1.0\n  Fe  Fe2  1  0.01480700  0.58972800  0.81317800  1.0\n  Fe  Fe3  1  0.48332300  0.94815400  0.01482000  1.0\n  Fe  Fe4  1  0.00000000  0.43913600  0.16666700  1.0\n  Fe  Fe5  1  0.43913600  0.00000000  0.83333300  1.0\n  Fe  Fe6  1  0.58972800  0.01480700  0.18682200  1.0\n  Fe  Fe7  1  0.00000000  0.01883500  0.16666700  1.0\n  Fe  Fe8  1  0.57492200  0.98519300  0.47984500  1.0\n  Fe  Fe9  1  0.42507800  0.41027200  0.85348900  1.0\n  Fe  Fe10  1  0.91650200  0.91650200  0.00000000  1.0\n  Fe  Fe11  1  0.05184600  0.53516900  0.34815300  1.0\n  Fe  Fe12  1  0.46483100  0.51667700  0.68148600  1.0\n  Fe  Fe13  1  0.98519300  0.57492200  0.52015500  1.0\n  Fe  Fe14  1  0.98116500  0.98116500  0.50000000  1.0\n  Fe  Fe15  1  0.00000000  0.08349800  0.66666700  1.0\n  Fe  Fe16  1  0.51667700  0.46483100  0.31851400  1.0\n  Fe  Fe17  1  0.56086400  0.56086400  0.50000000  1.0\n  Fe  Fe18  1  0.94815400  0.48332300  0.98518000  1.0\n  Fe  Fe19  1  0.53516900  0.05184600  0.65184700  1.0\n  Fe  Fe20  1  0.01883500  0.00000000  0.83333300  1.0\n  S  S21  1  0.21618200  0.85175300  0.42817200  1.0\n  S  S22  1  0.34599200  0.21151100  0.58589800  1.0\n  S  S23  1  0.35154000  0.64959500  0.24625000  1.0\n  S  S24  1  0.14824700  0.36442900  0.76150500  1.0\n  S  S25  1  0.29805500  0.64846000  0.91291700  1.0\n  S  S26  1  0.70194500  0.35040500  0.42041700  1.0\n  S  S27  1  0.35040500  0.70194500  0.57958300  1.0\n  S  S28  1  0.65400800  0.86551900  0.74743500  1.0\n  S  S29  1  0.63557100  0.78381800  0.09483800  1.0\n  S  S30  1  0.13448100  0.78848900  0.08076800  1.0\n  S  S31  1  0.64846000  0.29805500  0.08708300  1.0\n  S  S32  1  0.85175300  0.21618200  0.57182800  1.0\n  S  S33  1  0.70735200  0.82618800  0.39730800  1.0\n  S  S34  1  0.86551900  0.65400800  0.25256500  1.0\n  S  S35  1  0.78848900  0.13448100  0.91923200  1.0\n  S  S36  1  0.82618800  0.70735200  0.60269200  1.0\n  S  S37  1  0.36442900  0.14824700  0.23849500  1.0\n  S  S38  1  0.11883600  0.29264800  0.06397400  1.0\n  S  S39  1  0.78381800  0.63557100  0.90516200  1.0\n  S  S40  1  0.29264800  0.11883600  0.93602600  1.0\n  S  S41  1  0.17381200  0.88116400  0.73064100  1.0\n  S  S42  1  0.21151100  0.34599200  0.41410200  1.0\n  S  S43  1  0.64959500  0.35154000  0.75375000  1.0\n  S  S44  1  0.88116400  0.17381200  0.26935900  1.0\n", "composition": {"Fe": 21.0, "S": 24.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S8", "identifiers": {"materials_project_id": "mp-556435"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.52218141476943, "energy_above_hull": 0.1263903043333343, "formation_energy_per_atom": -0.6490579146666656, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 9.0839384, "volume": 584.0578376567743}, "record_id": "mp-556435", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.58205, "alpha": 90.0, "b": 6.582050425236349, "beta": 90.0, "c": 15.566925, "gamma": 119.99999786286885, "matrix": [[6.58205, 0.0, 0.0], [-3.291025, 5.700223, 0.0], [0.0, 0.0, 15.566925]], "pbc": [true, true, true], "volume": 584.0578376567743}, "properties": {}, "sites": [{"abc": [0.410272, 0.425078, 0.146511], "label": "Fe", "properties": {"magmom": 0.083}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.30148849265, 2.423039392394, 2.280725748675]}, {"abc": [0.083498, 0.0, 0.333333], "label": "Fe", "properties": {"magmom": 0.18}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.5495880109, 0.0, 5.188969811024999]}, {"abc": [0.014807, 0.589728, 0.813178], "label": "Fe", "properties": {"magmom": 0.079}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.84334917685, 3.3615811093440002, 12.658680937649999]}, {"abc": [0.483323, 0.948154, 0.01482], "label": "Fe", "properties": {"magmom": 0.241}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.06085763430000002, 5.404689238342001, 0.23070182849999998]}, {"abc": [0.0, 0.439136, 0.166667], "label": "Fe", "properties": {"magmom": 1.154}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.4452075544, 2.5031731273280005, 2.594492688975]}, {"abc": [0.439136, 0.0, 0.833333], "label": "Fe", "properties": {"magmom": 1.155}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.8904151088, 0.0, 12.972432311024999]}, {"abc": [0.589728, 0.014807, 0.186822], "label": "Fe", "properties": {"magmom": 0.081}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.832888975225, 0.08440320196100001, 2.9082440623499997]}, {"abc": [0.0, 0.018835, 0.166667], "label": "Fe", "properties": {"magmom": 1.118}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.061986455875, 0.10736370020500001, 2.594492688975]}, {"abc": [0.574922, 0.985193, 0.479845], "label": "Fe", "properties": {"magmom": 0.082}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.5418705572750007, 5.615819798039, 7.4697111266250005]}, {"abc": [0.425078, 0.410272, 0.853489], "label": "Fe", "properties": {"magmom": 0.08}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.4476692410999998, 2.338641890656, 13.286199251325]}, {"abc": [0.916502, 0.916502, 0.0], "label": "Fe", "properties": {"magmom": 0.184}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.01623099455, 5.224265779946, 0.0]}, {"abc": [0.051846, 0.535169, 0.348153], "label": "Fe", "properties": {"magmom": 0.231}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-1.420001593925, 3.050582642687, 5.419671639524999]}, {"abc": [0.464831, 0.516677, 0.681486], "label": "Fe", "properties": {"magmom": 0.243}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.359143959625, 2.9451741189710003, 10.60864145055]}, {"abc": [0.985193, 0.574922, 0.520155], "label": "Fe", "properties": {"magmom": 0.085}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.592506910599999, 3.2771836076060006, 8.097213873375]}, {"abc": [0.981165, 0.981165, 0.5], "label": "Fe", "properties": {"magmom": 1.115}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.229038544125, 5.592859299795, 7.7834625]}, {"abc": [0.0, 0.083498, 0.666667], "label": "Fe", "properties": {"magmom": 0.18}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.27479400545, 0.47595722005400004, 10.377955188975]}, {"abc": [0.516677, 0.464831, 0.318514], "label": "Fe", "properties": {"magmom": 0.242}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.8710234060750002, 2.6496403573130003, 4.95828354945]}, {"abc": [0.560864, 0.560864, 0.5], "label": "Fe", "properties": {"magmom": 1.154}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.8458174456, 3.1970498726720002, 7.7834625]}, {"abc": [0.948154, 0.483323, 0.98518], "label": "Fe", "properties": {"magmom": 0.237}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.650168959625, 2.7550488810290004, 15.336223171499999]}, {"abc": [0.535169, 0.051846, 0.651847], "label": "Fe", "properties": {"magmom": 0.236}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.3518826343, 0.29553376165800005, 10.147253360474998]}, {"abc": [0.018835, 0.0, 0.833333], "label": "Fe", "properties": {"magmom": 1.117}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.12397291175, 0.0, 12.972432311024999]}, {"abc": [0.216182, 0.851753, 0.428172], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.3802196837249998, 4.855182040919, 6.6653214111]}, {"abc": [0.345992, 0.211511, 0.585898], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.581248654825, 1.205659866953, 9.12063022365]}, {"abc": [0.35154, 0.649595, 0.24625], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.17602047212500027, 3.7028363596850005, 3.83335528125]}, {"abc": [0.148247, 0.364429, 0.761505], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.22357578337500006, 2.0773265676670003, 11.854291222125]}, {"abc": [0.298055, 0.64846, 0.912917], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.17228515875000006, 3.6963666065800003, 14.211310470225]}, {"abc": [0.701945, 0.350405, 0.420417], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.467045472125, 1.9973866403150002, 6.544599907725]}, {"abc": [0.350405, 0.701945, 0.579583], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.0037353133749999934, 4.001243033735, 9.022325092274999]}, {"abc": [0.654008, 0.865519, 0.747435], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4562686894249999, 4.933651310737001, 11.635264587375]}, {"abc": [0.635571, 0.783818, 0.094838], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6037954670999999, 4.467937391414, 1.47633603315]}, {"abc": [0.134481, 0.788489, 0.080768], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7097763451749999, 4.494563133047, 1.2573093984000001]}, {"abc": [0.64846, 0.298055, 0.087083], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.287289686625, 1.6989799662650003, 1.355614529775]}, {"abc": [0.851753, 0.216182, 0.571828], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.8948204671, 1.2322856085860001, 8.9016035889]}, {"abc": [0.707352, 0.826188, 0.397308], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9368208689, 4.709455839924001, 6.1848638379]}, {"abc": [0.865519, 0.654008, 0.252565], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.54453265575, 3.7279914437840005, 3.9316604126249994]}, {"abc": [0.788489, 0.134481, 0.919232], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.747293689425, 0.766571689263, 14.309615601600001]}, {"abc": [0.826188, 0.707352, 0.602692], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1100976096, 4.032064139496, 9.3820611621]}, {"abc": [0.364429, 0.148247, 0.238495], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.9108053162749998, 0.845040959081, 3.7126337778750003]}, {"abc": [0.118836, 0.292648, 0.063974], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.18092739040000005, 1.668158860504, 0.99587845995]}, {"abc": [0.783818, 0.635571, 0.905162], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.067449216625, 3.622896432333, 14.09058896685]}, {"abc": [0.292648, 0.118836, 0.936026], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5351315215, 0.677391700428, 14.57104654005]}, {"abc": [0.173812, 0.881164, 0.730641], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7558934785, 5.022831299572, 11.373833648924998]}, {"abc": [0.211511, 0.345992, 0.414102], "label": "S", "properties": {"magmom": 0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.25350765575, 1.9722315562160002, 6.44629477635]}, {"abc": [0.649595, 0.35154, 0.75375], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.11873984125, 2.00385639342, 11.73356971875]}, {"abc": [0.881164, 0.173812, 0.269359], "label": "S", "properties": {"magmom": -0.02}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.227845868899999, 0.990767160076, 4.193091351075]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 31 2\"", "number": 152, "point_group": "32", "symbol": "P3_121", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe7S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.73976428\n_cell_length_b   6.15051429\n_cell_length_c   11.17199607\n_cell_angle_alpha   83.35401582\n_cell_angle_beta   89.96853358\n_cell_angle_gamma   90.01344422\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S8\n_chemical_formula_sum   'Fe14 S16'\n_cell_volume   391.74905430\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  0.99740400  0.02651600  0.00213700  1.0\n  Fe  Fe1  1  0.52458200  0.13428500  0.14236000  1.0\n  Fe  Fe2  1  0.48289400  0.47699500  0.98299100  1.0\n  Fe  Fe3  1  0.98356500  0.27202300  0.26805600  1.0\n  Fe  Fe4  1  0.02567700  0.61657900  0.10737600  1.0\n  Fe  Fe5  1  0.49768500  0.72373200  0.24783400  1.0\n  Fe  Fe6  1  0.01676300  0.47766800  0.48263000  1.0\n  Fe  Fe7  1  0.99971000  0.87452900  0.37483700  1.0\n  Fe  Fe8  1  0.50328300  0.02579100  0.50267900  1.0\n  Fe  Fe9  1  0.47382500  0.61545600  0.60712700  1.0\n  Fe  Fe10  1  0.00214400  0.72400200  0.74810700  1.0\n  Fe  Fe11  1  0.97325500  0.13463100  0.64247400  1.0\n  Fe  Fe12  1  0.50024900  0.87495600  0.87511600  1.0\n  Fe  Fe13  1  0.51761300  0.27280700  0.76674000  1.0\n  S  S14  1  0.83254100  0.32070600  0.05923400  1.0\n  S  S15  1  0.33527600  0.42945100  0.18963300  1.0\n  S  S16  1  0.67188400  0.80637700  0.06345400  1.0\n  S  S17  1  0.83690900  0.58582400  0.30068700  1.0\n  S  S18  1  0.17286900  0.94325400  0.18651000  1.0\n  S  S19  1  0.33072300  0.69487200  0.42605300  1.0\n  S  S20  1  0.66965500  0.05664000  0.32362000  1.0\n  S  S21  1  0.82751000  0.80672900  0.56352600  1.0\n  S  S22  1  0.16341800  0.16370000  0.44899500  1.0\n  S  S23  1  0.32778300  0.94218800  0.68649900  1.0\n  S  S24  1  0.66545300  0.32111000  0.55902000  1.0\n  S  S25  1  0.83102500  0.05521300  0.82398900  1.0\n  S  S26  1  0.16637900  0.42945100  0.69118000  1.0\n  S  S27  1  0.33781500  0.16528400  0.94957400  1.0\n  S  S28  1  0.66199500  0.58572900  0.80114200  1.0\n  S  S29  1  0.17011700  0.69350400  0.92642200  1.0\n", "composition": {"Fe": 14.0, "S": 16.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S8", "identifiers": {"materials_project_id": "mp-685128"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.488672405442617, "energy_above_hull": 0.166671819666667, "formation_energy_per_atom": -0.608776399333332, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 6.3519225, "volume": 391.7490542959532}, "record_id": "mp-685128", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.739764280096876, "alpha": 83.35401581851976, "b": 6.15051429127069, "beta": 89.96853358212523, "c": 11.171996070937459, "gamma": 90.01344422133934, "matrix": [[0.001764, 5.739764, -0.000322], [-1.240495, -0.000724, 6.024118], [10.608093, 0.003072, 3.504547]], "pbc": [true, true, true], "volume": 391.7490542959532}, "properties": {}, "sites": [{"abc": [0.997404, 0.026516, 0.002137], "label": "Fe", "properties": {"magmom": -0.148}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.008464050022999998, 5.724850939936, 0.166903565739]}, {"abc": [0.524582, 0.134285, 0.14236], "label": "Fe", "properties": {"magmom": -0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3445136110529998, 3.011316986228, 1.3076870811459997]}, {"abc": [0.482894, 0.476995, 0.982991], "label": "Fe", "properties": {"magmom": 1.503}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [9.836801858653999, 2.774372000988, 6.3182568336189995]}, {"abc": [0.983565, 0.272023, 0.268056], "label": "Fe", "properties": {"magmom": 1.592}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.507854814483, 5.646057502040001, 2.577796793416]}, {"abc": [0.025677, 0.616579, 0.107376], "label": "Fe", "properties": {"magmom": 0.271}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.37423672159099997, 0.147263376104, 4.090640623]}, {"abc": [0.497685, 0.723732, 0.247834], "label": "Fe", "properties": {"magmom": -0.259}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.7321381095620003, 2.8568318104199997, 5.228232615004]}, {"abc": [0.016763, 0.477668, 0.48263], "label": "Fe", "properties": {"magmom": 1.597}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.527268728862, 0.09735247166, 4.568922517748]}, {"abc": [0.99971, 0.874529, 0.374837], "label": "Fe", "properties": {"magmom": -0.014}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.893220392426, 5.738617808708, 6.581577867641]}, {"abc": [0.503283, 0.025791, 0.502679], "label": "Fe", "properties": {"magmom": -0.208}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.3013597658139995, 2.8902512024160005, 1.9168681516250001]}, {"abc": [0.473825, 0.615456, 0.607127], "label": "Fe", "properties": {"magmom": 0.136}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.677825415391, 2.7210631813000004, 5.835132102627]}, {"abc": [0.002144, 0.724002, 0.748107], "label": "Fe", "properties": {"magmom": -0.198}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.037871550977, 0.014080061272, 6.983248932396999]}, {"abc": [0.973255, 0.134631, 0.642474], "label": "Fe", "properties": {"magmom": 0.219}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.650131681557, 5.588130219104, 3.062299971626]}, {"abc": [0.500249, 0.874956, 0.875116], "label": "Fe", "properties": {"magmom": 0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [8.198815809804, 2.873366089444, 8.337562261082]}, {"abc": [0.517613, 0.272807, 0.76674], "label": "Fe", "properties": {"magmom": 1.56}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [7.796146576687, 2.9731343763440004, 4.33033125462]}, {"abc": [0.832541, 0.320706, 0.059234], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.2319941936160001, 4.778538636028, 2.139291046104]}, {"abc": [0.335276, 0.429451, 0.189633], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4795041084879998, 1.9246767449160003, 3.251533301597]}, {"abc": [0.671884, 0.806377, 0.063454], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.32599550001699995, 3.8560667091160004, 5.079871379175999]}, {"abc": [0.836909, 0.585824, 0.300687], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.4644802244869997, 4.804159723364, 4.582575142323]}, {"abc": [0.172869, 0.943254, 0.18651], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8087184956160003, 0.9921173057399999, 6.3358507971239995]}, {"abc": [0.330723, 0.694872, 0.426053], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.658208000661, 1.89907771686, 5.6790071930809995]}, {"abc": [0.669655, 0.05664, 0.32362], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.36391069128, 3.8446148147, 1.4751319147500002]}, {"abc": [0.82751, 0.806729, 0.563526], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.9786526527029995, 4.750859187715999, 6.834467584524001]}, {"abc": [0.163418, 0.1637, 0.448995], "label": "S", "properties": {"magmom": 0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.560199954387, 0.939241547192, 2.559619576269]}, {"abc": [0.327783, 0.942188, 0.686499], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.114243942559, 1.882823844028, 8.081614155011]}, {"abc": [0.665453, 0.32111, 0.55902], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.532974658502, 3.8210279988919997, 3.893302119054]}, {"abc": [0.831025, 0.055213, 0.823989], "label": "S", "properties": {"magmom": 0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.673926420642001, 4.7723786980959995, 3.220050215067]}, {"abc": [0.166379, 0.429451, 0.69118], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.7996633940510005, 0.956788576992, 5.00928272064]}, {"abc": [0.337815, 0.165284, 0.949574], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.868731232462, 1.941775801372, 4.3234082560600005]}, {"abc": [0.661995, 0.585729, 0.801142], "label": "S", "properties": {"magmom": 0.011}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.773162705531001, 3.801732109608, 6.335927242306]}, {"abc": [0.170117, 0.693504, 0.926422], "label": "S", "properties": {"magmom": 0.016}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.967582575154001, 0.978775303876, 7.424384592632]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Fe7S8\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.24971232\n_cell_length_b   12.07402683\n_cell_length_c   5.71834054\n_cell_angle_alpha   89.93923913\n_cell_angle_beta   89.92158309\n_cell_angle_gamma   113.39735277\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Fe7S8\n_chemical_formula_sum   'Fe14 S16'\n_cell_volume   396.01931911\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  0.04533500  0.01090700  0.98581300  1.0\n  Fe  Fe1  1  0.28349100  0.14547900  0.53960800  1.0\n  Fe  Fe2  1  0.45098700  0.98201700  0.47676600  1.0\n  Fe  Fe3  1  0.54483000  0.26748200  0.98012200  1.0\n  Fe  Fe4  1  0.71536200  0.10316500  0.03769900  1.0\n  Fe  Fe5  1  0.96057600  0.24080800  0.49038100  1.0\n  Fe  Fe6  1  0.95135500  0.47920400  0.01709600  1.0\n  Fe  Fe7  1  0.25117200  0.37464900  0.00160300  1.0\n  Fe  Fe8  1  0.53869600  0.50852800  0.51118700  1.0\n  Fe  Fe9  1  0.21296100  0.60349000  0.46298200  1.0\n  Fe  Fe10  1  0.46550200  0.74299500  0.00833700  1.0\n  Fe  Fe11  1  0.78757800  0.64561600  0.96402700  1.0\n  Fe  Fe12  1  0.74910000  0.87571400  0.50006100  1.0\n  Fe  Fe13  1  0.04610200  0.76961100  0.51752500  1.0\n  S  S14  1  0.61516800  0.19279400  0.33761000  1.0\n  S  S15  1  0.86857800  0.06314100  0.67778100  1.0\n  S  S16  1  0.89015200  0.29748300  0.83845700  1.0\n  S  S17  1  0.13346800  0.18724400  0.17677600  1.0\n  S  S18  1  0.11077200  0.42188600  0.32612500  1.0\n  S  S19  1  0.38650800  0.32746300  0.67447800  1.0\n  S  S20  1  0.36569600  0.56323600  0.82347600  1.0\n  S  S21  1  0.61007900  0.45212300  0.16190500  1.0\n  S  S22  1  0.63357000  0.68726300  0.32514100  1.0\n  S  S23  1  0.88352600  0.55621700  0.66388300  1.0\n  S  S24  1  0.88484300  0.82804100  0.82800800  1.0\n  S  S25  1  0.11874100  0.69399200  0.16392300  1.0\n  S  S26  1  0.10888700  0.95251100  0.33755600  1.0\n  S  S27  1  0.38908900  0.79888800  0.66105200  1.0\n  S  S28  1  0.60980300  0.92206700  0.17542400  1.0\n  S  S29  1  0.38807400  0.05598700  0.83519900  1.0\n", "composition": {"Fe": 14.0, "S": 16.0}, "description": "", "elements": ["Fe", "S"], "formula": "Fe7S8", "identifiers": {"materials_project_id": "mp-850411"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.429488210320105, "energy_above_hull": 0.16298192133333345, "formation_energy_per_atom": -0.6124662976666656, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 5.6969178, "volume": 396.01931911104964}, "record_id": "mp-850411", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.249712319963936, "alpha": 89.93923912916733, "b": 12.07402682686079, "beta": 89.92158308680514, "c": 5.718340535941699, "gamma": 113.3973527693547, "matrix": [[-1.223303, 0.004876, 6.128818], [11.805357, 0.005169, -2.532912], [0.004633, 5.718337, 0.004356]], "pbc": [true, true, true], "volume": 396.01931911104964}, "properties": {}, "sites": [{"abc": [0.045335, 0.010907, 0.985813], "label": "Fe", "properties": {"magmom": -0.316}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.077869858923, 5.6374883847240005, 0.254517694274]}, {"abc": [0.283491, 0.145479, 0.539608], "label": "Fe", "properties": {"magmom": -0.152}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.3731361440940002, 3.087794674963, 1.371329771238]}, {"abc": [0.450987, 0.982017, 0.476766], "label": "Fe", "properties": {"magmom": 1.633}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [11.043576371886001, 2.733583716627, 0.2787313925580002]}, {"abc": [0.54483, 0.267482, 0.980122], "label": "Fe", "properties": {"magmom": 1.733}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4957692328100003, 5.608707102652, 2.6659249547879997]}, {"abc": [0.715362, 0.103165, 0.037699], "label": "Fe", "properties": {"magmom": 0.111}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.342969833686, 0.21959695156000003, 4.123179852480001]}, {"abc": [0.960576, 0.240808, 0.490381], "label": "Fe", "properties": {"magmom": -0.292}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.670020841101, 2.810092321525, 5.279386105907999]}, {"abc": [0.951355, 0.479204, 0.017096], "label": "Fe", "properties": {"magmom": 1.677}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.4934580760310014, 0.104876501808, 4.616974556518]}, {"abc": [0.251172, 0.374649, 0.001603], "label": "Fe", "properties": {"magmom": 0.049}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.115613160276, 0.012327769564, 0.5904415094759999]}, {"abc": [0.538696, 0.508528, 0.511187], "label": "Fe", "properties": {"magmom": -0.299}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [5.346734480979, 2.9283947989469996, 2.0157397983639997]}, {"abc": [0.212961, 0.60349, 0.462982], "label": "Fe", "properties": {"magmom": -0.126}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.866044061353, 2.65164493858, -0.22137110318999992]}, {"abc": [0.465502, 0.742995, 0.008337], "label": "Fe", "properties": {"magmom": -0.302}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [8.201909856430001, 0.053784104476, 0.9710724011680003]}, {"abc": [0.787578, 0.645616, 0.964027], "label": "Fe", "properties": {"magmom": -0.009}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [6.662747171869, 5.519808682531, 3.195833010624]}, {"abc": [0.7491, 0.875714, 0.500061], "label": "Fe", "properties": {"magmom": 0.06}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [9.424056905211001, 2.8676964958229996, 2.375169330348]}, {"abc": [0.046102, 0.769611, 0.517525], "label": "Fe", "properties": {"magmom": 1.737}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [9.031533584546, 2.963585268536, -1.6645518308960001]}, {"abc": [0.615168, 0.192794, 0.33761], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5250292846840001, 1.934563865924, 3.2833931044560005]}, {"abc": [0.868578, 0.063141, 0.677781], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.3139918674239999, 3.8803417323539997, 5.1663782982479995]}, {"abc": [0.890152, 0.297483, 0.838457], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.426851975656, 4.800457756788, 4.705733658532]}, {"abc": [0.133468, 0.187244, 0.176776], "label": "S", "properties": {"magmom": 0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.048029464512, 1.012483395716, 0.344498542552]}, {"abc": [0.110772, 0.421886, 0.326125], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.846518060511, 1.8676135071309998, -0.388278084036]}, {"abc": [0.386508, 0.327463, 0.674478], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.396126079941, 3.860469772341, 1.542340251456]}, {"abc": [0.365696, 0.563236, 0.823476], "label": "S", "properties": {"magmom": 0.008}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.205660205672, 4.713607779992, 0.8182440655520004]}, {"abc": [0.610079, 0.452123, 0.161905], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.591912057839001, 0.931139120976, 2.594580642626]}, {"abc": [0.63357, 0.687263, 0.325141], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.339843364434, 1.865907560284, 2.1436748346]}, {"abc": [0.883526, 0.556217, 0.663883], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.488596018029999, 3.80348988102, 4.009013212712]}, {"abc": [0.884843, 0.828041, 0.828008], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.696724680272, 4.7434234210929995, 3.3292935230300005]}, {"abc": [0.118741, 0.693992, 0.163923], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.04832654888, 0.9415331818150001, -1.0293646379780002]}, {"abc": [0.108887, 0.952511, 0.337556], "label": "S", "properties": {"magmom": 0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.113094504614, 1.935713426743, -1.7438075425300001]}, {"abc": [0.389089, 0.798888, 0.661052], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.958246955965002, 3.78614476056, 0.3640222074580001]}, {"abc": [0.609803, 0.922067, 0.175424], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.140169013002, 1.0108731136390001, 1.4026211806939999]}, {"abc": [0.388074, 0.055987, 0.835199], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.1900839109040001, 4.77813098969, 2.240262899232]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P 2yb", "number": 4, "point_group": "2", "symbol": "P2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.40660211\n_cell_length_b   3.40660211\n_cell_length_c   5.72702400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000214\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe2 S2'\n_cell_volume   57.55756964\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  S  S2  1  0.33333300  0.66666700  0.25000000  1.0\n  S  S3  1  0.66666700  0.33333300  0.75000000  1.0\n", "composition": {"Fe": 2.0, "S": 2.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-2099"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.072416728233362, "energy_above_hull": 0.31573313500000033, "formation_energy_per_atom": -0.44170789624999873, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 5.1154771, "volume": 57.55756964376974}, "record_id": "mp-2099", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4066021103464665, "alpha": 90.0, "b": 3.4066021103464665, "beta": 90.0, "c": 5.727024, "gamma": 120.0000021430338, "matrix": [[-1.703301, -2.950204, 0.0], [-1.703301, 2.950204, 0.0], [0.0, 0.0, -5.727024]], "pbc": [true, true, true], "volume": 57.55756964376974}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 2.439}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, -2.863512]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.441}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {"magmom": 0.07}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7033009999999997, 0.9834033001360001, -1.431756]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {"magmom": 0.07}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7033009999999997, -0.9834033001360001, -4.295268]}], "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_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.89723989\n_cell_length_b   11.42051442\n_cell_length_c   5.89463920\n_cell_angle_alpha   89.96991658\n_cell_angle_beta   119.98921495\n_cell_angle_gamma   90.01100511\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe12 S12'\n_cell_volume   343.85033087\n_cell_formula_units_Z   12\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  0.67878500  0.62098600  0.60534300  1.0\n  Fe  Fe1  1  0.60554700  0.37899600  0.67857900  1.0\n  Fe  Fe2  1  0.39440200  0.62123900  0.07309000  1.0\n  Fe  Fe3  1  0.92688400  0.62121200  0.32143400  1.0\n  Fe  Fe4  1  0.60539100  0.12103800  0.67904300  1.0\n  Fe  Fe5  1  0.32202000  0.12076300  0.92678100  1.0\n  Fe  Fe6  1  0.92661700  0.87882800  0.32142400  1.0\n  Fe  Fe7  1  0.39473200  0.87893400  0.07347700  1.0\n  Fe  Fe8  1  0.32091700  0.37932700  0.92625700  1.0\n  Fe  Fe9  1  0.07301300  0.12099300  0.39429400  1.0\n  Fe  Fe10  1  0.67850300  0.87897600  0.60546800  1.0\n  Fe  Fe11  1  0.07346900  0.37893100  0.39529200  1.0\n  S  S12  1  0.00221900  0.24971600  0.66206400  1.0\n  S  S13  1  0.33312500  0.97458900  0.66671800  1.0\n  S  S14  1  0.66661900  0.47411500  0.33307100  1.0\n  S  S15  1  0.33778400  0.24996600  0.34049700  1.0\n  S  S16  1  0.65998300  0.25014300  0.99723500  1.0\n  S  S17  1  0.34070800  0.75006700  0.33726200  1.0\n  S  S18  1  0.99977300  0.99984600  0.00000100  1.0\n  S  S19  1  0.33358500  0.52537300  0.66676500  1.0\n  S  S20  1  0.66647200  0.02590600  0.33332900  1.0\n  S  S21  1  0.99666200  0.74999800  0.65934500  1.0\n  S  S22  1  0.00001700  0.50003500  0.99972000  1.0\n  S  S23  1  0.66277200  0.75002200  0.00351100  1.0\n", "composition": {"Fe": 12.0, "S": 12.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-2779"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.094471976147636, "energy_above_hull": 0.2995315704166668, "formation_energy_per_atom": -0.45790946083333256, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 26.329077, "volume": 343.85033086583445}, "record_id": "mp-2779", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.897239886528697, "alpha": 89.96991657703258, "b": 11.420514421007883, "beta": 119.98921494681646, "c": 5.894639197011637, "gamma": 90.01100510984736, "matrix": [[-2.947493, 5.10781, -0.000546], [0.003067, 0.000458, 11.420514], [5.894639, -0.000191, 0.001512]], "pbc": [true, true, true], "volume": 343.85033086583445}, "properties": {}, "sites": [{"abc": [0.678785, 0.620986, 0.605343], "label": "Fe", "properties": {"magmom": 2.136}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5694689842339993, 3.4672736019249992, 7.092523968810001]}, {"abc": [0.605547, 0.378996, 0.678579], "label": "Fe", "properties": {"magmom": 2.12}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.2162950750420003, 3.0930629936489997, 4.329024506730001]}, {"abc": [0.394402, 0.621239, 0.07309], "label": "Fe", "properties": {"magmom": 2.129}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.7297526296629999, 2.014801046892, 7.094763865434]}, {"abc": [0.926884, 0.621212, 0.321434], "label": "Fe", "properties": {"magmom": 2.135}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.8353414522820004, 4.734570485242, 7.094540272512]}, {"abc": [0.605391, 0.121038, 0.679043], "label": "Fe", "properties": {"magmom": 2.12}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.218698839259999, 3.092147941901, 1.3830123430620003]}, {"abc": [0.32202, 0.120763, 0.926781], "label": "Fe", "properties": {"magmom": 2.121}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.51425811132, 1.6446952704829996, 1.380401002134]}, {"abc": [0.926617, 0.878828, 0.321424], "label": "Fe", "properties": {"magmom": 2.11}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.8338233097690007, 4.73332469001, 10.036647537798002]}, {"abc": [0.394732, 0.878934, 0.073477], "label": "Fe", "properties": {"magmom": 2.112}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [-0.727653726495, 2.0166045745849996, 10.037773625628]}, {"abc": [0.320917, 0.379327, 0.926257], "label": "Fe", "properties": {"magmom": 2.146}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.5152134210509995, 1.6391798784490001, 4.333334593980001]}, {"abc": [0.073013, 0.120993, 0.394294], "label": "Fe", "properties": {"magmom": 2.11}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.1093865689879996, 0.37291663617, 1.3823585578320001]}, {"abc": [0.678503, 0.878976, 0.605468], "label": "Fe", "properties": {"magmom": 2.122}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.5718282624649995, 3.4659513350499993, 10.038902718642001]}, {"abc": [0.073469, 0.378931, 0.395292], "label": "Fe", "properties": {"magmom": 2.142}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.1147164577479995, 0.37536374251599997, 4.328144357964]}, {"abc": [0.002219, 0.249716, 0.662064], "label": "S", "properties": {"magmom": 0.024}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.896853666901, 0.011322146093999999, 2.8528849032180004]}, {"abc": [0.333125, 0.974589, 0.666718], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.95116738364, 1.701858224874, 11.131133510112]}, {"abc": [0.666619, 0.474115, 0.333071], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.741909300012061e-05, 3.4051167224989998, 5.414776624488]}, {"abc": [0.337784, 0.249966, 0.340497], "label": "S", "properties": {"magmom": 0.023}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.012257565793, 1.7253859425409999, 2.8550706039240006]}, {"abc": [0.659983, 0.250143, 0.997235], "label": "S", "properties": {"magmom": 0.023}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.933812239126999, 3.3709918608389997, 2.857909102104]}, {"abc": [0.340708, 0.750067, 0.337262], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9861037488629998, 1.7405508431239998, 8.566474588014]}, {"abc": [0.999773, 0.999846, 1e-06], "label": "S", "properties": {"magmom": 0.021}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.9437514967680003, 5.107108456407, 11.418209366298]}, {"abc": [0.333585, 0.525373, 0.666765], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.948710839421, 1.704002067569, 6.000855712992]}, {"abc": [0.666472, 0.025906, 0.333329], "label": "S", "properties": {"magmom": 0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.000512022236999643, 3.404160545429, 0.29599993541999997]}, {"abc": [0.996662, 0.749998, 0.659345], "label": "S", "properties": {"magmom": 0.023}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9512467269549991, 5.090977694408999, 8.565815411160001]}, {"abc": [1.7e-05, 0.500035, 0.99972], "label": "S", "properties": {"magmom": 0.024}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.894472001044001, 0.00012490228000000002, 5.712168285348]}, {"abc": [0.662772, 0.750022, 0.003511], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.9305194355930002, 3.385656288795, 8.565280186428]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6c -2c", "number": 190, "point_group": "-6m2", "symbol": "P-62c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.32201200\n_cell_length_b   5.17655200\n_cell_length_c   5.56905800\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   FeS\n_chemical_formula_sum   'Fe4 S4'\n_cell_volume   95.76868383\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  0.75000000  0.98428500  0.20320900  1.0\n  Fe  Fe1  1  0.25000000  0.01571500  0.79679100  1.0\n  Fe  Fe2  1  0.75000000  0.48428500  0.29679100  1.0\n  Fe  Fe3  1  0.25000000  0.51571500  0.70320900  1.0\n  S  S4  1  0.75000000  0.78469400  0.58224900  1.0\n  S  S5  1  0.25000000  0.21530600  0.41775100  1.0\n  S  S6  1  0.75000000  0.28469400  0.91775100  1.0\n  S  S7  1  0.25000000  0.71530600  0.08224900  1.0\n", "composition": {"Fe": 4.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-21410"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.097107476640353, "energy_above_hull": 0.22938854000000042, "formation_energy_per_atom": -0.5280524912499986, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 3e-07, "volume": 95.76868382788909}, "record_id": "mp-21410", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.322012, "alpha": 90.0, "b": 5.176552, "beta": 90.0, "c": 5.569058, "gamma": 90.0, "matrix": [[3.322012, 0.0, 0.0], [0.0, 5.176552, 0.0], [0.0, 0.0, 5.569058]], "pbc": [true, true, true], "volume": 95.76868382788909}, "properties": {}, "sites": [{"abc": [0.75, 0.984285, 0.203209], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4915089999999998, 5.09520248532, 1.131682707122]}, {"abc": [0.25, 0.015715, 0.796791], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.830503, 0.08134951468, 4.437375292878]}, {"abc": [0.75, 0.484285, 0.296791], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.4915089999999998, 2.50692648532, 1.6528462928780001]}, {"abc": [0.25, 0.515715, 0.703209], "label": "Fe", "properties": {"magmom": -0.0}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.830503, 2.6696255146800003, 3.9162117071219997]}, {"abc": [0.75, 0.784694, 0.582249], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.4915089999999998, 4.062009295088, 3.242578451442]}, {"abc": [0.25, 0.215306, 0.417751], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.830503, 1.114542704912, 2.326479548558]}, {"abc": [0.75, 0.284694, 0.917751], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.4915089999999998, 1.473733295088, 5.111008548558]}, {"abc": [0.25, 0.715306, 0.082249], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.830503, 3.702818704912, 0.45804945144200004]}], "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_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.64679900\n_cell_length_b   6.52039600\n_cell_length_c   7.94089220\n_cell_angle_alpha   88.90724418\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe12 S12'\n_cell_volume   292.32543867\n_cell_formula_units_Z   12\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  0.72572400  0.54089300  0.92358200  1.0\n  Fe  Fe1  1  0.22572400  0.45910700  0.57641800  1.0\n  Fe  Fe2  1  0.27427600  0.45910700  0.07641800  1.0\n  Fe  Fe3  1  0.77427600  0.54089300  0.42358200  1.0\n  Fe  Fe4  1  0.29191900  0.82639300  0.71073600  1.0\n  Fe  Fe5  1  0.79191900  0.17360700  0.78926400  1.0\n  Fe  Fe6  1  0.70808100  0.17360700  0.28926400  1.0\n  Fe  Fe7  1  0.20808100  0.82639300  0.21073600  1.0\n  Fe  Fe8  1  0.69879800  0.90857900  0.56202700  1.0\n  Fe  Fe9  1  0.19879800  0.09142100  0.93797300  1.0\n  Fe  Fe10  1  0.30120200  0.09142100  0.43797300  1.0\n  Fe  Fe11  1  0.80120200  0.90857900  0.06202700  1.0\n  S  S12  1  0.07334100  0.40726900  0.83883100  1.0\n  S  S13  1  0.57334100  0.59273100  0.66116900  1.0\n  S  S14  1  0.92665900  0.59273100  0.16116900  1.0\n  S  S15  1  0.42665900  0.40726900  0.33883100  1.0\n  S  S16  1  0.58554700  0.24152800  0.02434700  1.0\n  S  S17  1  0.08554700  0.75847200  0.47565300  1.0\n  S  S18  1  0.41445300  0.75847200  0.97565300  1.0\n  S  S19  1  0.91445300  0.24152800  0.52434700  1.0\n  S  S20  1  0.43293200  0.13129400  0.69020200  1.0\n  S  S21  1  0.93293200  0.86870600  0.80979800  1.0\n  S  S22  1  0.56706800  0.86870600  0.30979800  1.0\n  S  S23  1  0.06706800  0.13129400  0.19020200  1.0\n", "composition": {"Fe": 12.0, "S": 12.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-22652"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.034900000000000375, "density": 5.992416816473457, "energy_above_hull": 0.16590487583333324, "formation_energy_per_atom": -0.5915361554166658, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0009991, "volume": 292.3254386726697}, "record_id": "mp-22652", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.646799, "alpha": 88.90724417531193, "b": 6.520396, "beta": 90.0, "c": 7.940892199317719, "gamma": 90.0, "matrix": [[5.646799, 0.0, 0.0], [0.0, 6.520396, 0.0], [0.0, 0.151441, 7.939448]], "pbc": [true, true, true], "volume": 292.3254386726697}, "properties": {}, "sites": [{"abc": [0.725724, 0.540893, 0.923582], "label": "Fe", "properties": {"magmom": -0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.098017557476, 3.6667047352899997, 7.332731262736]}, {"abc": [0.225724, 0.459107, 0.576418], "label": "Fe", "properties": {"magmom": -0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.274618057476, 3.0808527647099995, 4.576440737264]}, {"abc": [0.274276, 0.459107, 0.076418], "label": "Fe", "properties": {"magmom": -0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.548781442524, 3.00513226471, 0.606716737264]}, {"abc": [0.774276, 0.540893, 0.423582], "label": "Fe", "properties": {"magmom": -0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.3721809425239995, 3.5909842352899997, 3.363007262736]}, {"abc": [0.291919, 0.826393, 0.710736], "label": "Fe", "properties": {"magmom": -0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.6484079172809998, 5.496044182204, 5.642851513728]}, {"abc": [0.791919, 0.173607, 0.789264], "label": "Fe", "properties": {"magmom": -0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.471807417281, 1.251513317796, 6.266320486271999]}, {"abc": [0.708081, 0.173607, 0.289264], "label": "Fe", "properties": {"magmom": -0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.9983910827189995, 1.175792817796, 2.296596486272]}, {"abc": [0.208081, 0.826393, 0.210736], "label": "Fe", "properties": {"magmom": -0.001}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.1749915827189998, 5.420323682204, 1.673127513728]}, {"abc": [0.698798, 0.908579, 0.562027], "label": "Fe", "properties": {"magmom": 0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.945971847602, 6.009408808191, 4.462184141096]}, {"abc": [0.198798, 0.091421, 0.937973], "label": "Fe", "properties": {"magmom": 0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.122572347602, 0.738148691809, 7.4469878589039995]}, {"abc": [0.301202, 0.091421, 0.437973], "label": "Fe", "properties": {"magmom": 0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.700827152398, 0.662428191809, 3.4772638589039997]}, {"abc": [0.801202, 0.908579, 0.062027], "label": "Fe", "properties": {"magmom": 0.002}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.524226652397999, 5.933688308191, 0.49246014109599995]}, {"abc": [0.073341, 0.407269, 0.838831], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.414141885459, 2.7825885639949997, 6.659855105288]}, {"abc": [0.573341, 0.592731, 0.661169], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2375413854589996, 3.964968936005, 5.249316894712]}, {"abc": [0.926659, 0.592731, 0.161169], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.2326571145409995, 3.889248436005, 1.2795928947119999]}, {"abc": [0.426659, 0.407269, 0.338831], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.409257614541, 2.706868063995, 2.6901311052879997]}, {"abc": [0.585547, 0.241528, 0.024347], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.306466214053, 1.578545339115, 0.193301740456]}, {"abc": [0.085547, 0.758472, 0.475653], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.48306671405299995, 5.017571160885, 3.776422259544]}, {"abc": [0.414453, 0.758472, 0.975653], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.340332785947, 5.093291660885, 7.746146259543999]}, {"abc": [0.914453, 0.241528, 0.524347], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.163732285947, 1.654265839115, 4.163025740456]}, {"abc": [0.432932, 0.131294, 0.690202], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.444679984668, 0.9606137535059999, 5.479822888496]}, {"abc": [0.932932, 0.868706, 0.809798], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.268079484667999, 5.786943746494, 6.429349111504]}, {"abc": [0.567068, 0.868706, 0.309798], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.202119015332, 5.711223246494, 2.459625111504]}, {"abc": [0.067068, 0.131294, 0.190202], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.378719515332, 0.8848932535059999, 1.510098888496]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.59244900\n_cell_length_b   3.59245200\n_cell_length_c   5.26832300\n_cell_angle_alpha   90.00020445\n_cell_angle_beta   89.99971508\n_cell_angle_gamma   89.99974482\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe2 S2'\n_cell_volume   67.99139927\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  0.25000000  0.75000000  0.00000000  1.0\n  Fe  Fe1  1  0.75000000  0.25000000  0.00000000  1.0\n  S  S2  1  0.24999900  0.24999900  0.23210500  1.0\n  S  S3  1  0.75000100  0.75000100  0.76789600  1.0\n", "composition": {"Fe": 2.0, "S": 2.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-505531"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.294013393058516, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.7574410312499991, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.8e-06, "volume": 67.99139927450518}, "record_id": "mp-505531", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.592449000020181, "alpha": 90.00020444854054, "b": 3.5924520000139184, "beta": 89.99971507788963, "c": 5.2683230000255294, "gamma": 89.99974481719067, "matrix": [[3.592449, 8e-06, 9e-06], [8e-06, 3.592452, -6e-06], [1.3e-05, -1e-05, 5.268323]], "pbc": [true, true, true], "volume": 67.99139927450518}, "properties": {}, "sites": [{"abc": [0.25, 0.75, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.8981182499999999, 2.694341, -2.25e-06]}, {"abc": [0.75, 0.25, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.6943387499999996, 0.898119, 5.25e-06]}, {"abc": [0.249999, 0.249999, 0.232105], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8981136749079999, 0.8981090864900001, 1.222804859912]}, {"abc": [0.750001, 0.750001, 0.767896], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.694356325105, 2.6943409135000005, 4.045526408411]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4ab 2ab -1ab", "number": 129, "point_group": "4/mmm", "symbol": "P4/nmm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.73225847\n_cell_length_b   6.73225847\n_cell_length_c   5.36706500\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000466\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe8 S8'\n_cell_volume   210.66337110\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  0.52944700  0.47055300  0.50075200  1.0\n  Fe  Fe1  1  0.94110500  0.47055300  0.50075200  1.0\n  Fe  Fe2  1  0.00000000  0.00000000  0.96202900  1.0\n  Fe  Fe3  1  0.47055300  0.52944700  0.00075200  1.0\n  Fe  Fe4  1  0.52944700  0.05889500  0.50075200  1.0\n  Fe  Fe5  1  0.00000000  0.00000000  0.46202900  1.0\n  Fe  Fe6  1  0.05889500  0.52944700  0.00075200  1.0\n  Fe  Fe7  1  0.47055300  0.94110500  0.00075200  1.0\n  S  S8  1  0.16553600  0.83446400  0.73902200  1.0\n  S  S9  1  0.83446400  0.66892800  0.23902200  1.0\n  S  S10  1  0.66892800  0.83446400  0.73902200  1.0\n  S  S11  1  0.66666700  0.33333300  0.79773100  1.0\n  S  S12  1  0.33107200  0.16553600  0.23902200  1.0\n  S  S13  1  0.83446400  0.16553600  0.23902200  1.0\n  S  S14  1  0.33333300  0.66666700  0.29773100  1.0\n  S  S15  1  0.16553600  0.33107200  0.73902200  1.0\n", "composition": {"Fe": 8.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-616476"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.543554678328729, "energy_above_hull": 0.2727068537499999, "formation_energy_per_atom": -0.48473417749999914, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 14.4966495, "volume": 210.66337109569793}, "record_id": "mp-616476", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.732258473862244, "alpha": 90.0, "b": 6.732258473862244, "beta": 90.0, "c": 5.367065, "gamma": 120.0000046567543, "matrix": [[3.366129, -5.830307, 0.0], [3.366129, 5.830307, 0.0], [0.0, 0.0, 5.367065]], "pbc": [true, true, true], "volume": 210.66337109569793}, "properties": {}, "sites": [{"abc": [0.529447, 0.470553, 0.500752], "label": "Fe", "properties": {"magmom": 1.97}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.366129, -0.3433701004580003, 2.68756853288]}, {"abc": [0.941105, 0.470553, 0.500752], "label": "Fe", "properties": {"magmom": 1.974}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.751822931882, -2.743462619464, 2.68756853288]}, {"abc": [0.0, 0.0, 0.962029], "label": "Fe", "properties": {"magmom": 1.074}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 5.163272174885]}, {"abc": [0.470553, 0.529447, 0.000752], "label": "Fe", "properties": {"magmom": 1.971}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.366129, 0.3433701004580003, 0.00403603288]}, {"abc": [0.529447, 0.058895, 0.500752], "label": "Fe", "properties": {"magmom": 1.975}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.980435068118, -2.743462619464, 2.68756853288]}, {"abc": [0.0, 0.0, 0.462029], "label": "Fe", "properties": {"magmom": 1.081}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.4797396748850002]}, {"abc": [0.058895, 0.529447, 0.000752], "label": "Fe", "properties": {"magmom": 1.973}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.980435068118, 2.743462619464, 0.00403603288]}, {"abc": [0.470553, 0.941105, 0.000752], "label": "Fe", "properties": {"magmom": 1.974}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.751822931882, 2.743462619464, 0.00403603288]}, {"abc": [0.165536, 0.834464, 0.739022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.366129, 3.9000556008960006, 3.96637911043]}, {"abc": [0.834464, 0.668928, 0.239022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.060611409568, -0.9651256995520003, 1.28284661043]}, {"abc": [0.668928, 0.834464, 0.739022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.060611409568, 0.9651256995520003, 3.96637911043]}, {"abc": [0.666667, 0.333333, 0.797731], "label": "S", "properties": {"magmom": 0.021}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.366129, -1.943439553538, 4.281474129515]}, {"abc": [0.331072, 0.165536, 0.239022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6716465904319997, -0.965125699552, 1.28284661043]}, {"abc": [0.834464, 0.165536, 0.239022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.366129, -3.9000556008960006, 1.28284661043]}, {"abc": [0.333333, 0.666667, 0.297731], "label": "S", "properties": {"magmom": 0.021}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.366129, 1.943439553538, 1.5979416295150002]}, {"abc": [0.165536, 0.331072, 0.739022], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6716465904319997, 0.965125699552, 3.96637911043]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P 6c -2c", "number": 186, "point_group": "6mm", "symbol": "P6_3mc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.34600360\n_cell_length_b   3.34600360\n_cell_length_c   5.29910400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999203\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS\n_chemical_formula_sum   'Fe2 S2'\n_cell_volume   51.37903187\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  S  S2  1  0.33333300  0.66666700  0.26473300  1.0\n  S  S3  1  0.66666700  0.33333300  0.73526700  1.0\n", "composition": {"Fe": 2.0, "S": 2.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS", "identifiers": {"materials_project_id": "mp-849057"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.6823954923523505, "energy_above_hull": 0.26987320250000035, "formation_energy_per_atom": -0.4875678287499987, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 1.9175223, "volume": 51.37903186964778}, "record_id": "mp-849057", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.346003597155867, "alpha": 90.0, "b": 3.346003597155867, "beta": 90.0, "c": 5.299104, "gamma": 119.99999203469064, "matrix": [[1.673002, -2.897724, 0.0], [1.673002, 2.897724, 0.0], [0.0, 0.0, 5.299104]], "pbc": [true, true, true], "volume": 51.37903186964778}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 2.102}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": -0.245}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 2.649552]}, {"abc": [0.333333, 0.666667, 0.264733], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6730019999999999, 0.9659099318160002, 1.402847699232]}, {"abc": [0.666667, 0.333333, 0.735267], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6730019999999999, -0.9659099318160002, 3.896256300768]}], "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_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.39682380\n_cell_length_b   5.39682380\n_cell_length_c   5.39682380\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   FeS2\n_chemical_formula_sum   'Fe4 S8'\n_cell_volume   157.18630942\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  -0.00000000  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  S  S4  1  0.38538014  0.11461986  0.88538014  1.0\n  S  S5  1  0.11461986  0.88538014  0.38538014  1.0\n  S  S6  1  0.88538014  0.38538014  0.11461986  1.0\n  S  S7  1  0.61461986  0.61461986  0.61461986  1.0\n  S  S8  1  0.38538014  0.38538014  0.38538014  1.0\n  S  S9  1  0.11461986  0.61461986  0.88538014  1.0\n  S  S10  1  0.88538014  0.11461986  0.61461986  1.0\n  S  S11  1  0.61461986  0.88538014  0.11461986  1.0\n", "composition": {"Fe": 4.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-226"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.4571999999999994, "density": 5.0697335035557165, "energy_above_hull": 0.010058665833334146, "formation_energy_per_atom": -0.8374183041666647, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 157.18630942155002}, "record_id": "mp-226", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.3968238, "alpha": 90.0, "b": 5.3968238, "beta": 90.0, "c": 5.3968238, "gamma": 90.0, "matrix": [[5.3968238, 0.0, 0.0], [-0.0, 5.3968238, 0.0], [0.0, 0.0, 5.3968238]], "pbc": [true, true, true], "volume": 157.18630942155002}, "properties": {}, "sites": [{"abc": [-0.0, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 2.6984119, 2.6984119]}, {"abc": [0.5, 0.5, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.6984119, 2.6984119, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.6984119, 0.0, 2.6984119]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.38538014, 0.11461986, 0.88538014], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.079828711599332, 0.6185831884006681, 4.7782406115993314]}, {"abc": [0.11461986, 0.88538014, 0.38538014], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6185831884006681, 4.7782406115993314, 2.079828711599332]}, {"abc": [0.88538014, 0.38538014, 0.11461986], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.7782406115993314, 2.079828711599332, 0.6185831884006681]}, {"abc": [0.61461986, 0.61461986, 0.61461986], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.316995088400668, 3.316995088400668, 3.316995088400668]}, {"abc": [0.38538014, 0.38538014, 0.38538014], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.079828711599332, 2.079828711599332, 2.079828711599332]}, {"abc": [0.11461986, 0.61461986, 0.88538014], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6185831884006681, 3.316995088400668, 4.7782406115993314]}, {"abc": [0.88538014, 0.11461986, 0.61461986], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.7782406115993314, 0.6185831884006681, 3.316995088400668]}, {"abc": [0.61461986, 0.88538014, 0.11461986], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.316995088400668, 4.7782406115993314, 0.6185831884006681]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 2ac 2ab 3", "number": 205, "point_group": "m-3", "symbol": "Pa-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.37769817\n_cell_length_b   4.42562487\n_cell_length_c   5.39652822\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   FeS2\n_chemical_formula_sum   'Fe2 S4'\n_cell_volume   80.66959749\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  0.50000000  0.50000000  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S2  1  0.50000000  0.29959281  0.87818467  1.0\n  S  S3  1  0.50000000  0.70040719  0.12181533  1.0\n  S  S4  1  -0.00000000  0.20040719  0.37818467  1.0\n  S  S5  1  -0.00000000  0.79959281  0.62181533  1.0\n", "composition": {"Fe": 2.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-1522"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.8806999999999992, "density": 4.939238101940615, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.8474769699999989, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 80.66959748929806}, "record_id": "mp-1522", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.37769817, "alpha": 90.0, "b": 4.42562487, "beta": 90.0, "c": 5.39652822, "gamma": 90.0, "matrix": [[3.37769817, 0.0, 0.0], [0.0, 4.42562487, -0.0], [0.0, 0.0, 5.39652822]], "pbc": [true, true, true], "volume": 80.66959748929806}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.688849085, 2.212812435, 2.69826411]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.29959281, 0.87818467], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.688849085, 1.3258853908091845, 4.739148354026388]}, {"abc": [0.5, 0.70040719, 0.12181533], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.688849085, 3.099739479190815, 0.6573798659736126]}, {"abc": [-0.0, 0.20040719, 0.37818467], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.8869270441908154, 2.0408842440263877]}, {"abc": [-0.0, 0.79959281, 0.62181533], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.538697825809185, 3.3556439759736127]}], "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"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.68831900\n_cell_length_b   5.76743500\n_cell_length_c   6.51549300\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   FeS2\n_chemical_formula_sum   'Fe4 S8'\n_cell_volume   213.75384460\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  0.75000000  0.50000000  0.10419800  1.0\n  Fe  Fe1  1  0.25000000  0.00000000  0.10419800  1.0\n  Fe  Fe2  1  0.75000000  0.00000000  0.89580200  1.0\n  Fe  Fe3  1  0.25000000  0.50000000  0.89580200  1.0\n  S  S4  1  0.38898000  0.13541700  0.77430500  1.0\n  S  S5  1  0.11102000  0.63541700  0.22569500  1.0\n  S  S6  1  0.61102000  0.63541700  0.77430500  1.0\n  S  S7  1  0.88898000  0.13541700  0.22569500  1.0\n  S  S8  1  0.61102000  0.86458300  0.22569500  1.0\n  S  S9  1  0.38898000  0.36458300  0.22569500  1.0\n  S  S10  1  0.11102000  0.86458300  0.77430500  1.0\n  S  S11  1  0.88898000  0.36458300  0.77430500  1.0\n", "composition": {"Fe": 4.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-615366"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.728085923561679, "energy_above_hull": 0.43857864499999977, "formation_energy_per_atom": -0.4088983249999991, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.7546113, "volume": 213.75384460382423}, "record_id": "mp-615366", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.688319, "alpha": 90.0, "b": 5.767435, "beta": 90.0, "c": 6.515493, "gamma": 90.0, "matrix": [[5.688319, 0.0, 0.0], [0.0, 5.767435, 0.0], [0.0, 0.0, 6.515493]], "pbc": [true, true, true], "volume": 213.75384460382423}, "properties": {}, "sites": [{"abc": [0.75, 0.5, 0.104198], "label": "Fe", "properties": {"magmom": 2.506}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.26623925, 2.8837175, 0.678901339614]}, {"abc": [0.25, 0.0, 0.104198], "label": "Fe", "properties": {"magmom": 2.506}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.42207975, 0.0, 0.678901339614]}, {"abc": [0.75, 0.0, 0.895802], "label": "Fe", "properties": {"magmom": 2.506}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.26623925, 0.0, 5.836591660386]}, {"abc": [0.25, 0.5, 0.895802], "label": "Fe", "properties": {"magmom": 2.506}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.42207975, 2.8837175, 5.836591660386]}, {"abc": [0.38898, 0.135417, 0.774305], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.21264232462, 0.7810087453950001, 5.044978807365]}, {"abc": [0.11102, 0.635417, 0.225695], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.63151717538, 3.664726245395, 1.470514192635]}, {"abc": [0.61102, 0.635417, 0.774305], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.47567667538, 3.664726245395, 5.044978807365]}, {"abc": [0.88898, 0.135417, 0.225695], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.05680182462, 0.7810087453950001, 1.470514192635]}, {"abc": [0.61102, 0.864583, 0.225695], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.47567667538, 4.986426254605, 1.470514192635]}, {"abc": [0.38898, 0.364583, 0.225695], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.21264232462, 2.102708754605, 1.470514192635]}, {"abc": [0.11102, 0.864583, 0.774305], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.63151717538, 4.986426254605, 5.044978807365]}, {"abc": [0.88898, 0.364583, 0.774305], "label": "S", "properties": {"magmom": 0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.05680182462, 2.102708754605, 5.044978807365]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2a 2ac", "number": 54, "point_group": "mmm", "symbol": "Pcca", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.67364300\n_cell_length_b   5.75574000\n_cell_length_c   6.41914264\n_cell_angle_alpha   87.82262389\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS2\n_chemical_formula_sum   'Fe4 S8'\n_cell_volume   209.47226280\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  0.24931300  0.01035600  0.39227100  1.0\n  Fe  Fe1  1  0.75068700  0.51035600  0.39227100  1.0\n  Fe  Fe2  1  0.24931300  0.48964400  0.60772900  1.0\n  Fe  Fe3  1  0.75068700  0.98964400  0.60772900  1.0\n  S  S4  1  0.88704300  0.35308400  0.72716300  1.0\n  S  S5  1  0.61078800  0.87926900  0.27180200  1.0\n  S  S6  1  0.11295700  0.85308400  0.72716300  1.0\n  S  S7  1  0.38921200  0.37926900  0.27180200  1.0\n  S  S8  1  0.11295700  0.64691600  0.27283700  1.0\n  S  S9  1  0.88704300  0.14691600  0.27283700  1.0\n  S  S10  1  0.61078800  0.62073100  0.72819800  1.0\n  S  S11  1  0.38921200  0.12073100  0.72819800  1.0\n", "composition": {"Fe": 4.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-850009"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.8042874437097103, "energy_above_hull": 0.43810483166666625, "formation_energy_per_atom": -0.4093721383333329, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 10.5541009, "volume": 209.4722627997916}, "record_id": "mp-850009", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.673643, "alpha": 87.82262388995451, "b": 5.75574, "beta": 90.0, "c": 6.419142644272676, "gamma": 90.0, "matrix": [[5.673643, 0.0, 0.0], [0.0, 5.75574, 0.0], [0.0, 0.243884, 6.414508]], "pbc": [true, true, true], "volume": 209.4722627997916}, "properties": {}, "sites": [{"abc": [0.249313, 0.010356, 0.392271], "label": "Fe", "properties": {"magmom": 2.458}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.414512957259, 0.15527506400399999, 2.516225467668]}, {"abc": [0.750687, 0.510356, 0.392271], "label": "Fe", "properties": {"magmom": 2.458}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.259130042741, 3.0331450640040005, 2.516225467668]}, {"abc": [0.249313, 0.489644, 0.607729], "label": "Fe", "properties": {"magmom": 2.458}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.414512957259, 2.966478935996, 3.8982825323319994]}, {"abc": [0.750687, 0.989644, 0.607729], "label": "Fe", "properties": {"magmom": 2.458}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [4.259130042741, 5.844348935996001, 3.8982825323319994]}, {"abc": [0.887043, 0.353084, 0.727163], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.032765307649, 2.209603123252, 4.664392880804]}, {"abc": [0.610788, 0.879269, 0.271802], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.465393060684, 5.127131913028, 1.7434761034159998]}, {"abc": [0.112957, 0.853084, 0.727163], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.640877692351, 5.087473123252, 4.664392880804]}, {"abc": [0.389212, 0.379269, 0.271802], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.208249939316, 2.2492619130280005, 1.7434761034159998]}, {"abc": [0.112957, 0.646916, 0.272837], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.640877692351, 3.7900208767480006, 1.7501151191959998]}, {"abc": [0.887043, 0.146916, 0.272837], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.032765307649, 0.912150876748, 1.7501151191959998]}, {"abc": [0.610788, 0.620731, 0.728198], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.465393060684, 3.7503620869720002, 4.671031896584]}, {"abc": [0.389212, 0.120731, 0.728198], "label": "S", "properties": {"magmom": 0.04}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.208249939316, 0.8724920869720001, 4.671031896584]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yc", "number": 13, "point_group": "2/m", "symbol": "P2/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.04830943\n_cell_length_b   6.04830943\n_cell_length_c   6.04830943\n_cell_angle_alpha   128.32192256\n_cell_angle_beta   128.32192256\n_cell_angle_gamma   76.10410368\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS2\n_chemical_formula_sum   'Fe2 S4'\n_cell_volume   132.38799528\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  0.75000000  0.25000000  0.50000000  1.0\n  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S2  1  0.87500000  0.92000900  0.54500900  1.0\n  S  S3  1  0.07999100  0.62500000  0.95499100  1.0\n  S  S4  1  0.37500000  0.32999100  0.45499100  1.0\n  S  S5  1  0.67000900  0.12500000  0.04500900  1.0\n", "composition": {"Fe": 2.0, "S": 4.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-1383615"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.009686404950226, "energy_above_hull": 0.3646938600000009, "formation_energy_per_atom": -0.48278310999999857, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0923211, "volume": 132.38799528482548}, "record_id": "mp-1383615", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.048309425721538, "alpha": 128.32192255935513, "b": 6.048309425721538, "beta": 128.32192255935516, "c": 6.048309425721538, "gamma": 76.10410368403012, "matrix": [[-2.636122, 2.636122, 4.762748], [2.636122, -2.636122, 4.762748], [2.636122, 2.636122, -4.762748]], "pbc": [true, true, true], "volume": 132.38799528482548}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Fe", "properties": {"magmom": 0.035}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.220446049250313e-16, 2.6361219999999994, 2.381374]}, {"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 0.035}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.920009, 0.545009], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5553594301959996, 1.318061, 5.953435000000001]}, {"abc": [0.079991, 0.625, 0.954991], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.954183, 1.080762569804, -1.1906869999999996]}, {"abc": [0.375, 0.329991, 0.454991], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.080762569804, 1.3180609999999997, 1.190687]}, {"abc": [0.670009, 0.125, 0.045009], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.3180609999999997, 1.5553594301959999, 3.5720609999999997]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I -4 2bw", "number": 122, "point_group": "-42m", "symbol": "I-42d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.67035281\n_cell_length_b   6.67035281\n_cell_length_c   6.67035279\n_cell_angle_alpha   58.45544754\n_cell_angle_beta   58.45544754\n_cell_angle_gamma   58.45544549\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS2\n_chemical_formula_sum   'Fe4 S8'\n_cell_volume   202.44398501\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  0.00000000  0.00000000  0.00000000  1.0\n  Fe  Fe1  1  0.00000000  0.50000000  0.00000000  1.0\n  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0\n  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0\n  S  S4  1  0.24395300  0.24395300  0.76861800  1.0\n  S  S5  1  0.76861800  0.24395300  0.24395300  1.0\n  S  S6  1  0.24374500  0.24374500  0.24374500  1.0\n  S  S7  1  0.24395300  0.76861800  0.24395300  1.0\n  S  S8  1  0.75604700  0.23138200  0.75604700  1.0\n  S  S9  1  0.75625500  0.75625500  0.75625500  1.0\n  S  S10  1  0.23138200  0.75604700  0.75604700  1.0\n  S  S11  1  0.75604700  0.75604700  0.23138200  1.0\n", "composition": {"Fe": 4.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-1393120"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.936361453935698, "energy_above_hull": 0.2506398783333337, "formation_energy_per_atom": -0.5968370916666655, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.418982, "volume": 202.4439850100527}, "record_id": "mp-1393120", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.670352814004518, "alpha": 58.455447542695524, "b": 6.670352814004518, "beta": 58.455447542695524, "c": 6.670352785854883, "gamma": 58.455445486375666, "matrix": [[5.821123, -3.257013, 0.0], [5.821123, 3.257013, 0.0], [3.998771, 0.0, 5.338861]], "pbc": [true, true, true], "volume": 202.4439850100527}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.625}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Fe", "properties": {"magmom": 1.696}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.9105615, 1.6285065, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.696}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [2.9105615, -1.6285065, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "Fe", "properties": {"magmom": 1.696}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.9993855, 0.0, 2.6694305]}, {"abc": [0.243953, 0.243953, 0.768618], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9136882069159995, 0.0, 4.103544664098]}, {"abc": [0.768618, 0.243953, 0.243953], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.869812518996, -1.7088407256450002, 1.3024311575329999]}, {"abc": [0.243745, 0.243745, 0.243745], "label": "S", "properties": {"magmom": 0.056}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.812419688665, 0.0, 1.3013206744449999]}, {"abc": [0.243953, 0.768618, 0.243953], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.869812518996, 1.7088407256450002, 1.3024311575329999]}, {"abc": [0.756047, 0.231382, 0.756047], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.771204481004, -1.7088407256450002, 4.036429842467]}, {"abc": [0.756255, 0.756255, 0.756255], "label": "S", "properties": {"magmom": 0.056}, "species": [{"element": "S", "occu": 1.0}], "xyz": [11.828597311335, 0.0, 4.037540325555]}, {"abc": [0.231382, 0.756047, 0.756047], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.771204481004, 1.7088407256450002, 4.036429842467]}, {"abc": [0.756047, 0.756047, 0.231382], "label": "S", "properties": {"magmom": 0.05}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.727328793084002, 0.0, 1.2353163359019999]}], "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_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.57402831\n_cell_length_b   6.57402831\n_cell_length_c   6.57402831\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   FeS2\n_chemical_formula_sum   'Fe4 S8'\n_cell_volume   200.89989637\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  0.12500000  0.12500000  0.62500000  1.0\n  Fe  Fe1  1  0.12500000  0.62500000  0.12500000  1.0\n  Fe  Fe2  1  0.62500000  0.12500000  0.12500000  1.0\n  Fe  Fe3  1  0.12500000  0.12500000  0.12500000  1.0\n  S  S4  1  0.37038500  0.37038500  0.37038500  1.0\n  S  S5  1  0.36115400  0.87961500  0.87961500  1.0\n  S  S6  1  0.87961500  0.87961500  0.36115400  1.0\n  S  S7  1  0.87961500  0.36115400  0.87961500  1.0\n  S  S8  1  0.87961500  0.87961500  0.87961500  1.0\n  S  S9  1  0.88884600  0.37038500  0.37038500  1.0\n  S  S10  1  0.37038500  0.88884600  0.37038500  1.0\n  S  S11  1  0.37038500  0.37038500  0.88884600  1.0\n", "composition": {"Fe": 4.0, "S": 8.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-1404610"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.966615780255277, "energy_above_hull": 0.25117220083333347, "formation_energy_per_atom": -0.5963047691666657, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 7.6320138, "volume": 200.8998963654157}, "record_id": "mp-1404610", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.574028313233827, "alpha": 59.99999999999999, "b": 6.574028313233827, "beta": 59.99999999999999, "c": 6.574028313233827, "gamma": 59.99999999999999, "matrix": [[0.0, 4.64854, 4.64854], [4.64854, 0.0, 4.64854], [4.64854, 4.64854, 0.0]], "pbc": [true, true, true], "volume": 200.8998963654157}, "properties": {}, "sites": [{"abc": [0.125, 0.125, 0.625], "label": "Fe", "properties": {"magmom": 1.71}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.486405, 3.486405, 1.162135]}, {"abc": [0.125, 0.625, 0.125], "label": "Fe", "properties": {"magmom": 1.712}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [3.486405, 1.162135, 3.486405]}, {"abc": [0.625, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.707}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.162135, 3.486405, 3.486405]}, {"abc": [0.125, 0.125, 0.125], "label": "Fe", "properties": {"magmom": 1.709}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [1.162135, 1.162135, 1.162135]}, {"abc": [0.370385, 0.370385, 0.370385], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4434989758, 3.4434989758, 3.4434989758]}, {"abc": [0.361154, 0.879615, 0.879615], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.177851024199999, 5.767764327259999, 5.767764327259999]}, {"abc": [0.879615, 0.879615, 0.361154], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.767764327259999, 5.767764327259999, 8.177851024199999]}, {"abc": [0.879615, 0.361154, 0.879615], "label": "S", "properties": {"magmom": 0.061}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.767764327259999, 8.177851024199999, 5.767764327259999]}, {"abc": [0.879615, 0.879615, 0.879615], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.177851024199999, 8.177851024199999, 8.177851024199999]}, {"abc": [0.888846, 0.370385, 0.370385], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4434989758, 5.8535856727399995, 5.8535856727399995]}, {"abc": [0.370385, 0.888846, 0.370385], "label": "S", "properties": {"magmom": 0.061}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.8535856727399995, 3.4434989758, 5.8535856727399995]}, {"abc": [0.370385, 0.370385, 0.888846], "label": "S", "properties": {"magmom": 0.062}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.8535856727399995, 5.8535856727399995, 3.4434989758]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_FeS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.45229889\n_cell_length_b   7.45229889\n_cell_length_c   7.45229857\n_cell_angle_alpha   24.80276950\n_cell_angle_beta   24.80276950\n_cell_angle_gamma   24.80277346\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   FeS2\n_chemical_formula_sum   'Fe1 S2'\n_cell_volume   64.05929607\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  S  S1  1  0.39497900  0.39497900  0.39497900  1.0\n  S  S2  1  0.60502100  0.60502100  0.60502100  1.0\n", "composition": {"Fe": 1.0, "S": 2.0}, "description": "", "elements": ["Fe", "S"], "formula": "FeS2", "identifiers": {"materials_project_id": "mp-1430160"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.10998070582439, "energy_above_hull": 0.20468143833333396, "formation_energy_per_atom": -0.6427955316666653, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 1.8100385, "volume": 64.05929606591147}, "record_id": "mp-1430160", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.452298887788183, "alpha": 24.802769495599595, "b": 7.452298887788183, "beta": 24.802769495599595, "c": 7.452298566092074, "gamma": 24.80277346323561, "matrix": [[7.278415, -1.600448, 0.0], [7.278415, 1.600448, 0.0], [6.926493, 0.0, 2.749627]], "pbc": [true, true, true], "volume": 64.05929606591147}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Fe", "properties": {"magmom": 1.66}, "species": [{"element": "Fe", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.394979, 0.394979, 0.394979], "label": "S", "properties": {"magmom": 0.058}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.485461435217001, 0.0, 1.086044922833]}, {"abc": [0.605021, 0.605021, 0.605021], "label": "S", "properties": {"magmom": 0.058}, "species": [{"element": "S", "occu": 1.0}], "xyz": [12.997861564783001, 0.0, 1.663582077167]}], "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"}}}