Buckets:
| {"cif": "# generated using pymatgen\ndata_Ti13S24\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.99818397\n_cell_length_b 9.01032488\n_cell_length_c 10.27190074\n_cell_angle_alpha 112.36207898\n_cell_angle_beta 112.42319463\n_cell_angle_gamma 82.47642767\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti13S24\n_chemical_formula_sum 'Ti13 S24'\n_cell_volume 711.85121774\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 Ti Ti0 1 0.48996501 0.50503098 0.66681949 1.0\n Ti Ti1 1 0.99516284 0.99836872 0.66011780 1.0\n Ti Ti2 1 0.74673705 0.24915161 0.83179884 1.0\n Ti Ti3 1 -0.00000000 0.50000000 -0.00000000 1.0\n Ti Ti4 1 0.24632851 0.75954978 0.83267517 1.0\n Ti Ti5 1 0.50000000 0.50000000 -0.00000000 1.0\n Ti Ti6 1 -0.00000000 -0.00000000 -0.00000000 1.0\n Ti Ti7 1 0.75367149 0.24045022 0.16732483 1.0\n Ti Ti8 1 0.25326295 0.75084839 0.16820116 1.0\n Ti Ti9 1 0.51003499 0.49496902 0.33318051 1.0\n Ti Ti10 1 0.00483716 0.00163128 0.33988220 1.0\n Ti Ti11 1 0.75020546 0.24393225 0.49604203 1.0\n Ti Ti12 1 0.24979454 0.75606775 0.50395797 1.0\n S S13 1 0.46279330 0.29670891 0.75309122 1.0\n S S14 1 0.96194491 0.79885148 0.75348185 1.0\n S S15 1 0.71262826 0.04502311 0.91858431 1.0\n S S16 1 0.20788649 0.54180744 0.91596131 1.0\n S S17 1 0.79144140 0.45831620 0.75000585 1.0\n S S18 1 0.28617201 0.95729168 0.74713955 1.0\n S S19 1 0.46643158 0.29669210 0.08644291 1.0\n S S20 1 0.95788366 0.79154900 0.08344633 1.0\n S S21 1 0.04211634 0.20845100 0.91655367 1.0\n S S22 1 0.53356842 0.70330790 0.91355709 1.0\n S S23 1 0.20855860 0.54168380 0.24999415 1.0\n S S24 1 0.71382799 0.04270832 0.25286045 1.0\n S S25 1 0.79211351 0.45819256 0.08403869 1.0\n S S26 1 0.28737174 0.95497689 0.08141569 1.0\n S S27 1 0.46668387 0.29829107 0.42275502 1.0\n S S28 1 0.96154307 0.79560427 0.41869567 1.0\n S S29 1 0.03805509 0.20114852 0.24651815 1.0\n S S30 1 0.53720670 0.70329109 0.24690878 1.0\n S S31 1 0.21001643 0.54944794 0.58698043 1.0\n S S32 1 0.71054552 0.04521211 0.58553605 1.0\n S S33 1 0.78998357 0.45055206 0.41301957 1.0\n S S34 1 0.28945448 0.95478789 0.41446395 1.0\n S S35 1 0.03845693 0.20439573 0.58130433 1.0\n S S36 1 0.53331613 0.70170893 0.57724498 1.0\n", "composition": {"S": 24.0, "Ti": 13.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti13S24", "identifiers": {"materials_project_id": "mp-684731"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2467314731453385, "energy_above_hull": 0.001580217567565434, "formation_energy_per_atom": -1.6392080771171176, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.7e-06, "volume": 711.8512177402151}, "record_id": "mp-684731", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 8.998183968524252, "alpha": 112.36207897856428, "b": 9.010324880073814, "beta": 112.42319463237233, "c": 10.271900743993458, "gamma": 82.47642767002168, "matrix": [[-8.99788885, 0.05673498, -0.04573966], [-1.23585915, -8.92506782, -0.04208342], [3.89431213, 3.3641977, 8.88979481]], "pbc": [true, true, true], "volume": 711.8512177402151}, "properties": {}, "sites": [{"abc": [0.48996501, 0.50503098, 0.66681949], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.4359946296081922, -2.2363249980848408, 5.884224177595199]}, {"abc": [0.99516284, 0.99836872, 0.6601178], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-7.61750298388721, -6.633281207053388, 5.78077861232376]}, {"abc": [0.74673705, 0.24915161, 0.83179884], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.7876889607006956, 0.6170068392754864, 7.349880360172311]}, {"abc": [-0.0, 0.5, -0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.617929575, -4.46253391, -0.02104171]}, {"abc": [0.24632851, 0.75954978, 0.83267517], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.08756391582121115, -3.9637739643166903, 7.359079969983513]}, {"abc": [0.5, 0.5, -0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.116874, -4.43416642, -0.04391154]}, {"abc": [-0.0, -0.0, -0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.75367149, 0.24045022, 0.16732483], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-6.426999785821212, -1.5403611756833095, 1.4428917600164866]}, {"abc": [0.25326295, 0.75084839, 0.16820116], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.5517469092993057, -6.121141979275488, 1.4520913698276887]}, {"abc": [0.51003499, 0.49496902, 0.33318051], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.9034412403918086, -3.2678101419151595, 2.9177475524048013]}, {"abc": [0.00483716, 0.00163128, 0.3398822], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2780671138872082, 1.1291460670533873, 3.0211931176762388]}, {"abc": [0.75020546, 0.24393225, 0.49604203], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.1199887524668855, -0.465765526536873, 4.365132217837026]}, {"abc": [0.24979454, 0.75606775, 0.50395797], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.2194471175331159, -5.038369613463128, 4.436839512162973]}, {"abc": [0.4627933, 0.29670891, 0.75309122], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.5980808221922334, -0.08834282571444829, 6.661171885143017]}, {"abc": [0.96194491, 0.79885148, 0.75348185], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.708447782862455, -4.540365805115677, 6.620681604086606]}, {"abc": [0.71262826, 0.04502311, 0.91858431], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.8905380764431774, 2.728895862819302, 8.131535930818803]}, {"abc": [0.20788649, 0.54180744, 0.91596131], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0269020274449772, -1.7423987791371744, 8.110398332370963]}, {"abc": [0.7914414, 0.4583162, 0.75000585], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.76695913862566, -1.5224328004479668, 6.61191033911631]}, {"abc": [0.28617201, 0.95729168, 0.74713955], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.8484270075402196, -6.0141320485687935, 6.588541775664873]}, {"abc": [0.46643158, 0.2966921, 0.08644291], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.2269334865221, -2.3307230887922468, 0.7346394925418522]}, {"abc": [0.95788366, 0.791549, 0.08344633], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-9.272207723111558, -6.729553046101312, 0.6646963894020116]}, {"abc": [0.04211634, 0.208451, 0.91655367], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.932771853111558, 1.2254179061013122, 8.13727534059799]}, {"abc": [0.53356842, 0.7033079, 0.91355709], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.112502383477901, -3.1734120512077535, 8.067332237458148]}, {"abc": [0.2085586, 0.5416838, 0.24999415], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.572476731374341, -3.981702339552034, 2.1900613908836895]}, {"abc": [0.71382799, 0.04270832, 0.25286045], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.491008862459782, 0.5099969085687928, 2.2134299543351266]}, {"abc": [0.79211351, 0.45819256, 0.08403869], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.3663378974449785, -3.761736360862827, 0.691573397629037]}, {"abc": [0.28737174, 0.95497689, 0.08141569], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.448897793556823, -8.2330310028193, 0.6704357991811967]}, {"abc": [0.46668387, 0.29829107, 0.42275502], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.9214753361662478, -1.213559263872141, 3.724306312775102]}, {"abc": [0.96154307, 0.79560427, 0.41869567], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-8.004580858746865, -5.637693930772044, 3.644656192390113]}, {"abc": [0.03805509, 0.20114852, 0.24651815], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.3690119128624548, -0.9637693348843233, 2.1812901259133937]}, {"abc": [0.5372067, 0.70329109, 0.24690878], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.741355047807768, -5.415792314285553, 2.1407998448569816]}, {"abc": [0.21001643, 0.54944794, 0.58698043], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.28285974928984103, -2.9172266375525586, 5.1854068516558]}, {"abc": [0.71054552, 0.04521211, 0.58553605], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.169025269592473, 1.6066506705080745, 5.170892547644361]}, {"abc": [0.78998357, 0.45055206, 0.41301957], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.05657612071016, -2.586908502447442, 3.6165648783442]}, {"abc": [0.28945448, 0.95478789, 0.41446395], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.1704106004075285, -7.110785810508075, 3.631079182355639]}, {"abc": [0.03845693, 0.20439573, 0.58130433], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6651449887468632, 0.1335587907720437, 5.157315537609887]}, {"abc": [0.53331613, 0.70170893, 0.57724498], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.4179605338337526, -4.29057587612786, 5.077665417224898]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31829333\n_cell_length_b 11.35121262\n_cell_length_c 14.00214364\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 Ti2S\n_chemical_formula_sum 'Ti24 S12'\n_cell_volume 527.41388749\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 Ti Ti0 1 0.50000000 0.41065187 0.75689138 1.0\n Ti Ti1 1 0.50000000 0.38173000 0.07759981 1.0\n Ti Ti2 1 -0.00000000 0.81123880 0.20831072 1.0\n Ti Ti3 1 -0.00000000 0.47043329 0.38968790 1.0\n Ti Ti4 1 0.00000000 0.08934813 0.25689138 1.0\n Ti Ti5 1 0.50000000 0.61827000 0.92240019 1.0\n Ti Ti6 1 -0.00000000 0.58969773 0.07905441 1.0\n Ti Ti7 1 0.00000000 0.91065187 0.74310862 1.0\n Ti Ti8 1 0.50000000 0.91030227 0.57905441 1.0\n Ti Ti9 1 -0.00000000 0.84712825 0.97982699 1.0\n Ti Ti10 1 0.50000000 0.31123880 0.29168928 1.0\n Ti Ti11 1 0.50000000 0.08969773 0.42094559 1.0\n Ti Ti12 1 0.50000000 0.02956671 0.88968790 1.0\n Ti Ti13 1 0.50000000 0.97043329 0.11031210 1.0\n Ti Ti14 1 0.00000000 0.18876120 0.79168928 1.0\n Ti Ti15 1 0.50000000 0.65287175 0.47982699 1.0\n Ti Ti16 1 0.50000000 0.68876120 0.70831072 1.0\n Ti Ti17 1 0.50000000 0.34712825 0.52017301 1.0\n Ti Ti18 1 -0.00000000 0.41030227 0.92094559 1.0\n Ti Ti19 1 -0.00000000 0.52956671 0.61031210 1.0\n Ti Ti20 1 0.50000000 0.58934813 0.24310862 1.0\n Ti Ti21 1 -0.00000000 0.88173000 0.42240019 1.0\n Ti Ti22 1 0.00000000 0.15287175 0.02017301 1.0\n Ti Ti23 1 0.00000000 0.11827000 0.57759981 1.0\n S S24 1 -0.00000000 0.56567423 0.79393508 1.0\n S S25 1 0.50000000 0.06567423 0.70606492 1.0\n S S26 1 -0.00000000 0.43432577 0.20606492 1.0\n S S27 1 -0.00000000 0.75374632 0.58882291 1.0\n S S28 1 0.50000000 0.81370875 0.85053182 1.0\n S S29 1 0.50000000 0.93432577 0.29393508 1.0\n S S30 1 0.50000000 0.18629125 0.14946818 1.0\n S S31 1 0.50000000 0.74625368 0.08882291 1.0\n S S32 1 -0.00000000 0.31370875 0.64946818 1.0\n S S33 1 0.50000000 0.25374632 0.91117709 1.0\n S S34 1 -0.00000000 0.68629125 0.35053182 1.0\n S S35 1 0.00000000 0.24625368 0.41117709 1.0\n", "composition": {"S": 12.0, "Ti": 24.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti2S", "identifiers": {"materials_project_id": "mp-616559"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.828433323530562, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.2544974155555542, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 4e-07, "volume": 527.413887485313}, "record_id": "mp-616559", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.31829333, "alpha": 90.0, "b": 11.35121262, "beta": 90.0, "c": 14.00214364, "gamma": 90.0, "matrix": [[3.31829333, 0.0, 0.0], [0.0, 11.35121262, 0.0], [0.0, -0.0, 14.00214364]], "pbc": [true, true, true], "volume": 527.413887485313}, "properties": {}, "sites": [{"abc": [0.5, 0.41065187, 0.75689138], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 4.6613966891706, 10.598101822637823]}, {"abc": [0.5, 0.38173, 0.07759981], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 4.3330983934326, 1.0865636860567085]}, {"abc": [-0.0, 0.8112388, 0.20831072], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 9.208544104393656, 2.916796623191821]}, {"abc": [-0.0, 0.47043329, 0.3896879], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 5.33998829831612, 5.456465950569956]}, {"abc": [0.0, 0.08934813, 0.25689138], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.0142096208294007, 3.597030002637823]}, {"abc": [0.5, 0.61827, 0.92240019], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 7.0181142265674, 12.915579953943292]}, {"abc": [-0.0, 0.58969773, 0.07905441], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 6.693784314761353, 1.1069312041954524]}, {"abc": [0.0, 0.91065187, 0.74310862], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 10.3370029991706, 10.405113637362177]}, {"abc": [0.5, 0.91030227, 0.57905441], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 10.333034615238647, 8.108003024195453]}, {"abc": [-0.0, 0.84712825, 0.97982699], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 9.615932882158516, 13.719678256328843]}, {"abc": [0.5, 0.3112388, 0.29168928], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 3.5329377943936557, 4.084275196808179]}, {"abc": [0.5, 0.08969773, 0.42094559], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 1.0181780047613527, 5.894140615804547]}, {"abc": [0.5, 0.02956671, 0.8896879], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 0.3356180116838802, 12.457537770569955]}, {"abc": [0.5, 0.97043329, 0.1103121], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 11.01559460831612, 1.544605869430044]}, {"abc": [0.0, 0.1887612, 0.79168928], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.142668515606344, 11.08534701680818]}, {"abc": [0.5, 0.65287175, 0.47982699], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 7.410886047841485, 6.718606436328844]}, {"abc": [0.5, 0.6887612, 0.70831072], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 7.818274825606344, 9.91786844319182]}, {"abc": [0.5, 0.34712825, 0.52017301], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 3.9403265721585155, 7.283537203671157]}, {"abc": [-0.0, 0.41030227, 0.92094559], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 4.657428305238648, 12.895212435804547]}, {"abc": [-0.0, 0.52956671, 0.6103121], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 6.01122432168388, 8.545677689430045]}, {"abc": [0.5, 0.58934813, 0.24310862], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.659146665, 6.6898159308294005, 3.404041817362177]}, {"abc": [-0.0, 0.88173, 0.42240019], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 10.0087047034326, 5.914508133943292]}, {"abc": [0.0, 0.15287175, 0.02017301], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.735279737841485, 0.2824653836711564]}, {"abc": [0.0, 0.11827, 0.57759981], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.3425079165674, 8.087635506056708]}, {"abc": [-0.0, 0.56567423, 0.79393508], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.421088458384782, 11.116793030994891]}, {"abc": [0.5, 0.06567423, 0.70606492], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 0.7454821483847827, 9.886422429005108]}, {"abc": [-0.0, 0.43432577, 0.20606492], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.930124161615217, 2.885350609005109]}, {"abc": [-0.0, 0.75374632, 0.58882291], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.555934739862558, 8.244782964342791]}, {"abc": [0.5, 0.81370875, 0.85053182], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 9.236581032004425, 11.909268714030626]}, {"abc": [0.5, 0.93432577, 0.29393508], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 10.605730471615217, 4.1157212109948915]}, {"abc": [0.5, 0.18629125, 0.14946818], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 2.114631587995575, 2.092874925969375]}, {"abc": [0.5, 0.74625368, 0.08882291], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 8.470884190137442, 1.2437111443427924]}, {"abc": [-0.0, 0.31370875, 0.64946818], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.560974722004425, 9.093946745969374]}, {"abc": [0.5, 0.25374632, 0.91117709], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.659146665, 2.880328429862559, 12.758432495657209]}, {"abc": [-0.0, 0.68629125, 0.35053182], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 7.790237897995575, 4.908196894030625]}, {"abc": [0.0, 0.24625368, 0.41117709], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.7952778801374416, 5.757360675657208]}], "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_Ti2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94525855\n_cell_length_b 5.94525855\n_cell_length_c 6.03741726\n_cell_angle_alpha 80.53890807\n_cell_angle_beta 80.53890807\n_cell_angle_gamma 119.92062322\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2S3\n_chemical_formula_sum 'Ti4 S6'\n_cell_volume 174.70125583\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 Ti Ti0 1 0.67301183 0.32698817 -0.00000000 1.0\n Ti Ti1 1 0.32698817 0.67301183 -0.00000000 1.0\n Ti Ti2 1 0.00000000 0.00000000 -0.00000000 1.0\n Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0\n S S4 1 0.41772942 0.08291486 0.74419496 1.0\n S S5 1 0.08291486 0.41772942 0.74419496 1.0\n S S6 1 0.74883802 0.74883802 0.75383890 1.0\n S S7 1 0.58227058 0.91708514 0.25580504 1.0\n S S8 1 0.25116198 0.25116198 0.24616110 1.0\n S S9 1 0.91708514 0.58227058 0.25580504 1.0\n", "composition": {"S": 6.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti2S3", "identifiers": {"materials_project_id": "mp-1101099"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.6485782709259627, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.7062552128333324, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0017822, "volume": 174.70125582799304}, "record_id": "mp-1101099", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.945258548218501, "alpha": 80.53890807138981, "b": 5.945258548218501, "beta": 80.53890807138981, "c": 6.03741726325886, "gamma": 119.92062321941934, "matrix": [[5.14668458, 2.97619386, -0.00267336], [-5.14668458, 2.97619386, -0.00267336], [-0.0, 1.98757838, 5.70087181]], "pbc": [true, true, true], "volume": 174.70125582799304}, "properties": {}, "sites": [{"abc": [0.67301183, 0.32698817, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.7808746352371623, 2.97619386, -0.00267336]}, {"abc": [0.32698817, 0.67301183, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.7808746352371623, 2.97619386, -0.00267336]}, {"abc": [0.0, 0.0, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.9699830499999997, 2.8477625449999997]}, {"abc": [0.41772942, 0.08291486, 0.74419496], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7231849331114846, 2.9691602451810857, 4.241221666215697]}, {"abc": [0.08291486, 0.41772942, 0.74419496], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7231849331114846, 2.9691602451810857, 4.241221666215697]}, {"abc": [0.74883802, 0.74883802, 0.7538389], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.955688134160096, 4.293535107073114]}, {"abc": [0.58227058, 0.91708514, 0.25580504], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7231849331114844, 4.970805854818914, 1.454303423784303]}, {"abc": [0.25116198, 0.25116198, 0.2461611], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.9842779658399037, 1.4019899829268854]}, {"abc": [0.91708514, 0.58227058, 0.25580504], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7231849331114844, 4.970805854818914, 1.454303423784303]}], "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_Ti2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97890785\n_cell_length_b 5.97893772\n_cell_length_c 11.79272735\n_cell_angle_alpha 75.46504470\n_cell_angle_beta 75.46527863\n_cell_angle_gamma 59.83529449\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2S3\n_chemical_formula_sum 'Ti8 S12'\n_cell_volume 348.86142215\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 Ti Ti0 1 0.54019903 0.70827718 0.37906344 1.0\n Ti Ti1 1 0.87214585 0.03749605 0.38252906 1.0\n Ti Ti2 1 0.12787171 0.96247220 0.61747989 1.0\n Ti Ti3 1 0.45980493 0.29174300 0.62094607 1.0\n Ti Ti4 1 0.70828929 0.54019692 0.87902514 1.0\n Ti Ti5 1 0.03750838 0.87214673 0.88250231 1.0\n Ti Ti6 1 0.29172034 0.45980087 0.12094906 1.0\n Ti Ti7 1 0.96249296 0.12785028 0.11748631 1.0\n S S8 1 0.75631684 0.91484209 0.74766395 1.0\n S S9 1 0.41339721 0.58660113 0.74998959 1.0\n S S10 1 0.08515845 0.24366931 0.75233160 1.0\n S S11 1 0.58662405 0.41341559 0.25005747 1.0\n S S12 1 0.24367736 0.08507710 0.25239011 1.0\n S S13 1 0.91477468 0.75633255 0.24772541 1.0\n S S14 1 0.50001209 -0.00002445 0.49997581 1.0\n S S15 1 0.16457949 0.65947474 0.49907229 1.0\n S S16 1 0.83539644 0.34060193 0.50088409 1.0\n S S17 1 0.34060056 0.83541716 0.00088903 1.0\n S S18 1 0.99997182 0.50003901 -0.00002298 1.0\n S S19 1 0.65945853 0.16457159 0.99906236 1.0\n", "composition": {"S": 12.0, "Ti": 8.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti2S3", "identifiers": {"materials_project_id": "mp-1217192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.654237272722417, "energy_above_hull": 0.025767256499999114, "formation_energy_per_atom": -1.680487956333333, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 1.4337438, "volume": 348.86142214986495}, "record_id": "mp-1217192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.978907854081461, "alpha": 75.46504469916346, "b": 5.978937718352067, "beta": 75.46527863469045, "c": 11.79272735345032, "gamma": 59.83529448832643, "matrix": [[2.98200113, 5.18218012, -0.0041943], [-2.98203082, 5.1821975, -0.00418324], [-3.064e-05, 3.42374966, 11.2847843]], "pbc": [true, true, true], "volume": 348.861422149865}, "properties": {}, "sites": [{"abc": [0.54019903, 0.70827718, 0.37906344], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.5012418764815851, 7.767659229430763, 4.272420506193999]}, {"abc": [0.87214585, 0.03749605, 0.38252906], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.4889138128061514, 6.023612561295497, 4.3129430342669]}, {"abc": [0.12787171, 0.9624722, 0.61747989], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.488827099662001, 7.764471825576242, 6.963564783718547]}, {"abc": [0.45980493, 0.291743, 0.62094607], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.5011331775327262, 6.020625708607328, 7.004093471077483]}, {"abc": [0.70828929, 0.54019692, 0.87902514], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.5012086655075338, 9.479451830385067, 9.914378548044635]}, {"abc": [0.03750838, 0.87214673, 0.88250231], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.4889454367485278, 7.735478768820295, 9.955042492116695]}, {"abc": [0.29172034, 0.45980087, 0.12094906], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.5012336877580272, 4.308625568611785, 1.361737033374277]}, {"abc": [0.96249296, 0.12785028, 0.11748631], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.4888980192508767, 6.052600998259409, 1.3212358539254978]}, {"abc": [0.75631684, 0.91484209, 0.74766395], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.47277254471861285, 11.220076678968754, 8.4302271808894]}, {"abc": [0.41339721, 0.58660113, 0.74998959], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.5165346810290168, 7.74995831647468, 8.459282945166473]}, {"abc": [0.08515845, 0.24366931, 0.7523316], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.4727098496193097, 4.279843975455995, 8.48852332078268]}, {"abc": [0.58662405, 0.41341559, 0.25005747], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5164878873758119, 6.03852690467587, 2.8176547176680944]}, {"abc": [0.24367736, 0.0850771, 0.25239011], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.4729358953662245, 2.5677868589131956, 2.846789996924421]}, {"abc": [0.91477468, 0.75633255, 0.24772541], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.47244456487963493, 9.508141599014847, 2.788527057462277]}, {"abc": [0.50001209, -2.445e-05, 0.49997581], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4910942087883925, 4.3028180173245, 5.6400220726389145]}, {"abc": [0.16457949, 0.65947474, 0.49907229], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.4758130661116284, 5.97910749338181, 5.628474105890782]}, {"abc": [0.83539644, 0.34060193, 0.50088409], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4754523283779772, 7.809143026664858, 5.647440192045842]}, {"abc": [0.34060056, 0.83541716, 0.00088903], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.4755684911181175, 6.0973939850621965, 0.005109180377022599]}, {"abc": [0.99997182, 0.50003901, -2.298e-05], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4907853588899755, 7.773256315921506, -0.006545289336032399]}, {"abc": [0.65945853, 0.16457159, 0.99906236], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4757179169010246, 7.690814781768246, 11.27074882547842]}], "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_Ti3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50519936\n_cell_length_b 4.50519936\n_cell_length_c 4.50519983\n_cell_angle_alpha 74.05788390\n_cell_angle_beta 74.05788390\n_cell_angle_gamma 74.05789084\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3S2\n_chemical_formula_sum 'Ti3 S2'\n_cell_volume 82.55670514\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 Ti Ti0 1 0.00000000 0.33565500 0.66434500 1.0\n Ti Ti1 1 0.33565500 0.66434500 0.00000000 1.0\n Ti Ti2 1 0.66434500 0.00000000 0.33565500 1.0\n S S3 1 0.83216100 0.83216100 0.83216100 1.0\n S S4 1 0.16783900 0.16783900 0.16783900 1.0\n", "composition": {"S": 2.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti3S2", "identifiers": {"materials_project_id": "mp-1217073"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.178284983067162, "energy_above_hull": 0.2988720624999992, "formation_energy_per_atom": -1.141571572999999, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000177, "volume": 82.55670513709327}, "record_id": "mp-1217073", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.505199357759876, "alpha": 74.05788389693679, "b": 4.505199357759876, "beta": 74.05788389693679, "c": 4.505199829840404, "gamma": 74.05789084392786, "matrix": [[3.596642, -2.713114, 0.0], [3.596642, 2.713114, 0.0], [1.550015, 0.0, 4.230163]], "pbc": [true, true, true], "volume": 82.55670513709327}, "properties": {}, "sites": [{"abc": [0.0, 0.335655, 0.664345], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.2369755856849998, 0.9106702796699999, 2.8102876382349997]}, {"abc": [0.335655, 0.664345, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.596642, 0.89177344066, 0.0]}, {"abc": [0.664345, 0.0, 0.335655], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.909681414315, -1.8024437203299999, 1.419875361765]}, {"abc": [0.832161, 0.832161, 0.832161], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.275832439139, 0.0, 3.520176672243]}, {"abc": [0.167839, 0.167839, 0.167839], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4674665608609998, 0.0, 0.709986327757]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "R 3 2\"", "number": 155, "point_group": "32", "symbol": "R32", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.57709700\n_cell_length_b 12.57709768\n_cell_length_c 6.46015800\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000085\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3S4\n_chemical_formula_sum 'Ti3 S4'\n_cell_volume 884.98235567\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 Ti Ti0 1 0.33333300 0.66666700 0.72484100 1.0\n Ti Ti1 1 0.66666700 0.33333300 0.52568200 1.0\n Ti Ti2 1 0.66666700 0.33333300 0.22570000 1.0\n S S3 1 0.00000000 0.00000000 0.72712300 1.0\n S S4 1 0.00000000 0.00000000 0.02163800 1.0\n S S5 1 0.33333300 0.66666700 0.39934100 1.0\n S S6 1 0.66666700 0.33333300 0.87567600 1.0\n", "composition": {"S": 4.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti3S4", "identifiers": {"materials_project_id": "mp-1101100"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.26690000000000014, "density": 0.510107132560224, "energy_above_hull": 2.5577480392857135, "formation_energy_per_atom": 0.847747754285715, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 0.0004665, "volume": 884.9823556669497}, "record_id": "mp-1101100", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.577097, "alpha": 90.0, "b": 12.577097676204833, "beta": 90.0, "c": 6.460158, "gamma": 120.00000085163192, "matrix": [[12.577097, 0.0, 0.0], [-6.288549, 10.892086, 0.0], [0.0, 0.0, 6.460158]], "pbc": [true, true, true], "volume": 884.9823556669497}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.724841], "label": "Ti", "properties": {"magmom": -1.516}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-6.621881999180346e-06, 7.261394297362001, 4.6825873848779995]}, {"abc": [0.666667, 0.333333, 0.525682], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.288554621882, 3.6306917026380003, 3.3959887777559996]}, {"abc": [0.666667, 0.333333, 0.2257], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.288554621882, 3.6306917026380003, 1.4580576606]}, {"abc": [0.0, 0.0, 0.727123], "label": "S", "properties": {"magmom": 0.578}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 4.697329465434]}, {"abc": [0.0, 0.0, 0.021638], "label": "S", "properties": {"magmom": 0.578}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.139784898804]}, {"abc": [0.333333, 0.666667, 0.399341], "label": "S", "properties": {"magmom": 0.135}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.621881999180346e-06, 7.261394297362001, 2.5798059558779998]}, {"abc": [0.666667, 0.333333, 0.875676], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.288554621882, 3.6306917026380003, 5.657005316808]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44438396\n_cell_length_b 3.44438396\n_cell_length_c 11.81220300\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999926\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3S4\n_chemical_formula_sum 'Ti3 S4'\n_cell_volume 121.36253896\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 Ti Ti0 1 0.33333300 0.66666700 0.38489400 1.0\n Ti Ti1 1 0.33333300 0.66666700 0.11136000 1.0\n Ti Ti2 1 0.66666700 0.33333300 0.87719800 1.0\n S S3 1 0.66666700 0.33333300 0.25090800 1.0\n S S4 1 0.33333300 0.66666700 0.75884100 1.0\n S S5 1 0.00000000 0.00000000 0.50145500 1.0\n S S6 1 0.00000000 0.00000000 0.00034400 1.0\n", "composition": {"S": 4.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti3S4", "identifiers": {"materials_project_id": "mp-1217101"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.7197294623795063, "energy_above_hull": 0.10292915214285614, "formation_energy_per_atom": -1.6070711328571423, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0025555, "volume": 121.36253896456145}, "record_id": "mp-1217101", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.444383961558293, "alpha": 90.0, "b": 3.444383961558293, "beta": 90.0, "c": 11.812203, "gamma": 119.9999992616146, "matrix": [[1.722192, -2.982924, 0.0], [1.722192, 2.982924, 0.0], [0.0, 0.0, 11.812203]], "pbc": [true, true, true], "volume": 121.36253896456145}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.384894], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.722192, 0.9943099886160001, 4.546446061482]}, {"abc": [0.333333, 0.666667, 0.11136], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.722192, 0.9943099886160001, 1.31540692608]}, {"abc": [0.666667, 0.333333, 0.877198], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.722192, -0.9943099886160001, 10.361640847194]}, {"abc": [0.666667, 0.333333, 0.250908], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.722192, -0.9943099886160001, 2.9637762303240005]}, {"abc": [0.333333, 0.666667, 0.758841], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.722192, 0.9943099886160001, 8.963583936723]}, {"abc": [0.0, 0.0, 0.501455], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 5.923288255365]}, {"abc": [0.0, 0.0, 0.000344], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.004063397832]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2\"", "number": 156, "point_group": "3m", "symbol": "P3m1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.40642784\n_cell_length_b 3.40642784\n_cell_length_c 12.08577000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99999690\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3S4\n_chemical_formula_sum 'Ti3 S4'\n_cell_volume 121.45163270\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 Ti Ti0 1 0.33333300 0.66666700 0.24448300 1.0\n Ti Ti1 1 0.66666700 0.33333300 0.75551700 1.0\n Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0\n S S3 1 0.33333300 0.66666700 0.87255600 1.0\n S S4 1 0.66666700 0.33333300 0.12744400 1.0\n S S5 1 0.66666700 0.33333300 0.37634500 1.0\n S S6 1 0.33333300 0.66666700 0.62365500 1.0\n", "composition": {"S": 4.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti3S4", "identifiers": {"materials_project_id": "mp-1217121"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.717000766452569, "energy_above_hull": 0.22212820499999886, "formation_energy_per_atom": -1.4878720799999994, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0010027, "volume": 121.45163269538448}, "record_id": "mp-1217121", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4064278405104957, "alpha": 90.0, "b": 3.4064278405104957, "beta": 90.0, "c": 12.08577, "gamma": 119.99999690240298, "matrix": [[1.703214, -2.950053, 0.0], [1.703214, 2.950053, 0.0], [0.0, 0.0, 12.08577]], "pbc": [true, true, true], "volume": 121.45163269538448}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.244483], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.703214, 0.9833529667020001, 2.95476530691]}, {"abc": [0.666667, 0.333333, 0.755517], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.703214, -0.9833529667020001, 9.13100469309]}, {"abc": [0.0, 0.0, 0.5], "label": "Ti", "properties": {"magmom": -0.007}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 6.042885]}, {"abc": [0.333333, 0.666667, 0.872556], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.703214, 0.9833529667020001, 10.54551112812]}, {"abc": [0.666667, 0.333333, 0.127444], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.703214, -0.9833529667020001, 1.54025887188]}, {"abc": [0.666667, 0.333333, 0.376345], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.703214, -0.9833529667020001, 4.54841911065]}, {"abc": [0.333333, 0.666667, 0.623655], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.703214, 0.9833529667020001, 7.53735088935]}], "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_Ti5S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72296615\n_cell_length_b 6.72196465\n_cell_length_c 6.86279996\n_cell_angle_alpha 105.32334008\n_cell_angle_beta 104.39521155\n_cell_angle_gamma 118.45925052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5S8\n_chemical_formula_sum 'Ti5 S8'\n_cell_volume 235.92243041\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 Ti Ti0 1 0.26414244 0.76418868 0.49996527 1.0\n Ti Ti1 1 0.73585756 0.23581132 0.50003473 1.0\n Ti Ti2 1 0.25567657 0.75475374 0.01022168 1.0\n Ti Ti3 1 0.74432343 0.24524626 0.98977832 1.0\n Ti Ti4 1 0.00000000 -0.00000000 0.00000000 1.0\n S S5 1 0.54101121 0.79175657 0.33272735 1.0\n S S6 1 0.45898879 0.20824343 0.66727265 1.0\n S S7 1 0.45759367 0.21099673 0.16946556 1.0\n S S8 1 0.54240633 0.78900327 0.83053444 1.0\n S S9 1 0.04155215 0.28812981 0.83054843 1.0\n S S10 1 0.95844785 0.71187019 0.16945157 1.0\n S S11 1 0.03600378 0.29492398 0.33103505 1.0\n S S12 1 0.96399622 0.70507602 0.66896495 1.0\n", "composition": {"S": 8.0, "Ti": 5.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti5S8", "identifiers": {"materials_project_id": "mp-1208223"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.490073405080298, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.6960532028205135, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0005145, "volume": 235.92243040526603}, "record_id": "mp-1208223", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.722966147232083, "alpha": 105.32334008436229, "b": 6.721964653101572, "beta": 104.39521154804848, "c": 6.862799958439346, "gamma": 118.45925052486962, "matrix": [[4.17424437, 3.4396888, -3.99280587], [-4.17412416, 3.43871985, 3.99207992], [4.14983563, -3.43957624, 4.24808225]], "pbc": [true, true, true], "volume": 235.92243040526606}, "properties": {}, "sites": [{"abc": [0.26414244, 0.76418868, 0.49996527], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.012449647729875668, 1.816729912016785, 4.1199263886746404]}, {"abc": [0.73585756, 0.23581132, 0.50003473], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.162405487729876, 1.6221024979832148, 0.1274299113253594]}, {"abc": [0.25567657, 0.75475374, 0.01022168], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.040761046258489, 3.4396762541902715, 2.035592877854615]}, {"abc": [0.74432343, 0.24524626, 0.98977832], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.19071688625849, -0.0008438441902716143, 2.2117634221453852]}, {"abc": [0.0, -0.0, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.54101121, 0.79175657, 0.33272735], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.33418658187913697, 3.439098145880198, 2.4140559192258095]}, {"abc": [0.45898879, 0.20824343, 0.66727265], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.815769258120863, -0.0002657358801987364, 1.8333003807741908]}, {"abc": [0.45759367, 0.21099673, 0.16946556], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.732635471317044, 1.716648751711692, -0.26486324520987137]}, {"abc": [0.54240633, 0.78900327, 0.83053444], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.4173203686829563, 1.7221836582883077, 4.512219545209872]}, {"abc": [0.04155215, 0.28812981, 0.83054843], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.417398694316247, -1.7230104840026546, 4.512565603671662]}, {"abc": [0.95844785, 0.71187019, 0.16945157], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7325571456837534, 5.161842894002654, -0.2652093036716624]}, {"abc": [0.03600378, 0.29492398, 0.33103505], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.2929803109511935, -0.0006175494965450223, 2.439868114391156]}, {"abc": [0.96399622, 0.70507602, 0.66896495], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8569755290488064, 3.4394499594965446, 1.807488185608845]}], "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_Ti5S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44035618\n_cell_length_b 5.97308518\n_cell_length_c 11.94064255\n_cell_angle_alpha 81.04190592\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5S8\n_chemical_formula_sum 'Ti5 S8'\n_cell_volume 242.38175782\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 Ti Ti0 1 -0.00000000 0.01010061 0.00282903 1.0\n Ti Ti1 1 0.50000000 0.49525263 0.99852494 1.0\n Ti Ti2 1 0.00000000 0.49770317 0.49381173 1.0\n Ti Ti3 1 0.50000000 0.99678067 0.50145964 1.0\n Ti Ti4 1 0.50000000 0.41365425 0.26348227 1.0\n S S5 1 0.50000000 0.29802685 0.61286814 1.0\n S S6 1 -0.00000000 0.79407823 0.61620019 1.0\n S S7 1 0.50000000 0.71390467 0.37314667 1.0\n S S8 1 0.00000000 0.19571237 0.37259525 1.0\n S S9 1 0.00000000 0.62471078 0.13063794 1.0\n S S10 1 0.50000000 0.13224911 0.12790375 1.0\n S S11 1 0.00000000 0.36901744 0.88208795 1.0\n S S12 1 0.50000000 0.87022821 0.89019249 1.0\n", "composition": {"S": 8.0, "Ti": 5.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti5S8", "identifiers": {"materials_project_id": "mp-1217163"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.3970650573287573, "energy_above_hull": 0.03724132923076873, "formation_energy_per_atom": -1.6588118735897444, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 2.3448229, "volume": 242.38175781855261}, "record_id": "mp-1217163", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.44035618, "alpha": 81.04190592334803, "b": 5.9730851817202675, "beta": 90.0, "c": 11.940642550156296, "gamma": 90.0, "matrix": [[3.44035618, 0.0, 0.0], [0.0, 5.97303292, 0.02498649], [0.0, 1.80994485, 11.80267106]], "pbc": [true, true, true], "volume": 242.38175781855261}, "properties": {}, "sites": [{"abc": [-0.0, 0.01010061, 0.00282903], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0654516643210767, 0.0336424892996307]}, {"abc": [0.5, 0.49525263, 0.99852494], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.72017809, 4.7654353354561385, 11.797636036913206]}, {"abc": [0.0, 0.49770317, 0.49381173], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.8665694163814464, 5.840733270039706]}, {"abc": [0.5, 0.99678067, 0.50145964], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.72017809, 6.86141804883051, 5.943469231029166]}, {"abc": [0.5, 0.41365425, 0.26348227], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.72017809, 2.9476588304007194, 3.120130330733189]}, {"abc": [0.5, 0.29802685, 0.61286814], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.72017809, 2.889381719815981, 7.240927704481285]}, {"abc": [-0.0, 0.79407823, 0.61620019], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.858343769304852, 7.292649377432615]}, {"abc": [0.5, 0.71390467, 0.37314667], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.72017809, 4.9395509893128855, 4.421965375042278]}, {"abc": [0.0, 0.19571237, 0.37259525], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.8433732827331828, 4.402509339444347]}, {"abc": [0.0, 0.62471078, 0.13063794], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.9678655211364866, 1.5574859634333786]}, {"abc": [0.5, 0.13224911, 0.12790375], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.72017809, 1.0214270212788887, 1.512910329654999]}, {"abc": [0.0, 0.36901744, 0.88208795], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.800683859523682, 10.420214370414111]}, {"abc": [0.5, 0.87022821, 0.89019249], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.72017809, 6.809101059026849, 10.528393088019222]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P -2y", "number": 6, "point_group": "m", "symbol": "Pm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti5S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.16743144\n_cell_length_b 12.16743144\n_cell_length_c 5.94890515\n_cell_angle_alpha 76.73375627\n_cell_angle_beta 76.73375627\n_cell_angle_gamma 16.15716427\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5S8\n_chemical_formula_sum 'Ti5 S8'\n_cell_volume 238.40525693\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 Ti Ti0 1 0.75779400 0.75779400 0.91160100 1.0\n Ti Ti1 1 0.62490000 0.62490000 0.03431300 1.0\n Ti Ti2 1 0.12497300 0.12497300 0.55301600 1.0\n Ti Ti3 1 0.37487600 0.37487600 0.95584800 1.0\n Ti Ti4 1 0.87730700 0.87730700 0.45017100 1.0\n S S5 1 0.31220000 0.31220000 0.67456700 1.0\n S S6 1 0.81264900 0.81264900 0.19364000 1.0\n S S7 1 0.06366200 0.06366200 0.93443800 1.0\n S S8 1 0.56726700 0.56726700 0.43144900 1.0\n S S9 1 0.43708800 0.43708800 0.23173000 1.0\n S S10 1 0.93505100 0.93505100 0.73526400 1.0\n S S11 1 0.68884800 0.68884800 0.65113400 1.0\n S S12 1 0.19029400 0.19029400 0.14748000 1.0\n", "composition": {"S": 8.0, "Ti": 5.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti5S8", "identifiers": {"materials_project_id": "mp-1217166"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.4537266946461287, "energy_above_hull": 0.03509438538461662, "formation_energy_per_atom": -1.6609588174358965, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0401146, "volume": 238.40525693469533}, "record_id": "mp-1217166", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.16743143636462, "alpha": 76.73375627175558, "b": 12.16743143636462, "beta": 76.73375627175558, "c": 5.948905150006764, "gamma": 16.157164271042415, "matrix": [[1.709903, 12.046685, 0.0], [-1.709903, 12.046685, 0.0], [0.0, 1.378816, 5.786911]], "pbc": [true, true, true], "volume": 238.40525693469533}, "properties": {}, "sites": [{"abc": [0.757794, 0.757794, 0.911601], "label": "Ti", "properties": {"magmom": 0.006}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 19.514741270195998, 5.275353854511]}, {"abc": [0.6249, 0.6249, 0.034313], "label": "Ti", "properties": {"magmom": -0.052}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 15.103258226408, 0.19856627714300001]}, {"abc": [0.124973, 0.124973, 0.553016], "label": "Ti", "properties": {"magmom": 0.099}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.773528038066, 3.2002543735759996]}, {"abc": [0.374876, 0.374876, 0.955848], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 10.349964688088, 5.531407305528]}, {"abc": [0.877307, 0.877307, 0.450171], "label": "Ti", "properties": {"magmom": -0.022}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 21.757985132126, 2.605099511781]}, {"abc": [0.3122, 0.3122, 0.674567], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.452053886672, 3.903659192537]}, {"abc": [0.812649, 0.812649, 0.19364], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 19.84644696737, 1.12057744604]}, {"abc": [0.063662, 0.063662, 0.934438], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.8222501863479996, 5.407509541018]}, {"abc": [0.567267, 0.567267, 0.431449], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 14.262262504174, 2.496756964039]}, {"abc": [0.437088, 0.437088, 0.23173], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 10.850435938239999, 1.34100088603]}, {"abc": [0.935051, 0.935051, 0.735264], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 23.542323479294, 4.254907329504]}, {"abc": [0.688848, 0.688848, 0.651134], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 17.494463715104, 3.768054507074]}, {"abc": [0.190294, 0.190294, 0.14748], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.78817153446, 0.85345363428]}], "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_Ti5S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 23.75135089\n_cell_length_b 23.75135089\n_cell_length_c 23.75135081\n_cell_angle_alpha 8.28091511\n_cell_angle_beta 8.28091511\n_cell_angle_gamma 8.28091614\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5S8\n_chemical_formula_sum 'Ti5 S8'\n_cell_volume 241.12169059\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 Ti Ti0 1 0.00001300 0.00001300 0.00001300 1.0\n Ti Ti1 1 0.49833300 0.49833300 0.49833300 1.0\n Ti Ti2 1 0.25013600 0.25013600 0.25013600 1.0\n Ti Ti3 1 0.74995300 0.74995300 0.74995300 1.0\n Ti Ti4 1 0.54418700 0.54418700 0.54418700 1.0\n S S5 1 0.18751300 0.18751300 0.18751300 1.0\n S S6 1 0.68640800 0.68640800 0.68640800 1.0\n S S7 1 0.31352900 0.31352900 0.31352900 1.0\n S S8 1 0.81232900 0.81232900 0.81232900 1.0\n S S9 1 0.60317900 0.60317900 0.60317900 1.0\n S S10 1 0.10310300 0.10310300 0.10310300 1.0\n S S11 1 0.89607300 0.89607300 0.89607300 1.0\n S S12 1 0.39689500 0.39689500 0.39689500 1.0\n", "composition": {"S": 8.0, "Ti": 5.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti5S8", "identifiers": {"materials_project_id": "mp-1217172"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.414817630036676, "energy_above_hull": 0.11151319076923194, "formation_energy_per_atom": -1.5845400120512811, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0315062, "volume": 241.121690592444}, "record_id": "mp-1217172", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 23.751350885173714, "alpha": 8.280915107772811, "b": 23.751350885173714, "beta": 8.280915107772811, "c": 23.751350807164673, "gamma": 8.280916139149596, "matrix": [[23.689361, -1.714889, 0.0], [23.689361, 1.714889, 0.0], [23.565219, 0.0, 2.967679]], "pbc": [true, true, true], "volume": 241.121690592444}, "properties": {}, "sites": [{"abc": [1.3e-05, 1.3e-05, 1.3e-05], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0009222712329999999, 0.0, 3.8579827e-05]}, {"abc": [0.498333, 0.498333, 0.498333], "label": "Ti", "properties": {"magmom": -0.012}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [35.353706950353, 0.0, 1.478892379107]}, {"abc": [0.250136, 0.250136, 0.250136], "label": "Ti", "properties": {"magmom": 0.042}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [17.745633625976, 0.0, 0.7423233543440001]}, {"abc": [0.749953, 0.749953, 0.749953], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [53.204621384773, 0.0, 2.225619769087]}, {"abc": [0.544187, 0.544187, 0.544187], "label": "Ti", "properties": {"magmom": 0.04}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [38.606770420966996, 0.0, 1.6149723319729998]}, {"abc": [0.187513, 0.187513, 0.187513], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [13.302911208733, 0.0, 0.556478392327]}, {"abc": [0.686408, 0.686408, 0.686408], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [48.696488653928, 0.0, 2.037038607032]}, {"abc": [0.313529, 0.313529, 0.313529], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [22.242982877789, 0.0, 0.930453429191]}, {"abc": [0.812329, 0.812329, 0.812329], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [57.629820648589, 0.0, 2.410731714391]}, {"abc": [0.603179, 0.603179, 0.603179], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [42.791895388439, 0.0, 1.790041651541]}, {"abc": [0.103103, 0.103103, 0.103103], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.314533148923001, 0.0, 0.305976607937]}, {"abc": [0.896073, 0.896073, 0.896073], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [63.570950043693, 0.0, 2.659257024567]}, {"abc": [0.396895, 0.396895, 0.396895], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [28.157295463195002, 0.0, 1.177856956705]}], "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_Ti5S8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.41855600\n_cell_length_b 5.95784300\n_cell_length_c 35.36410892\n_cell_angle_alpha 89.60960142\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5S8\n_chemical_formula_sum 'Ti15 S24'\n_cell_volume 720.25186431\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 Ti Ti0 1 0.50000000 0.66175300 0.66598400 1.0\n Ti Ti1 1 0.00000000 0.18355900 0.66646800 1.0\n Ti Ti2 1 0.00000000 0.84882000 0.16708100 1.0\n Ti Ti3 1 0.50000000 0.32736100 0.16727100 1.0\n Ti Ti4 1 0.50000000 0.99458000 0.50050600 1.0\n Ti Ti5 1 0.00000000 0.51508500 0.50023900 1.0\n Ti Ti6 1 0.50000000 0.99150900 0.99954500 1.0\n Ti Ti7 1 0.00000000 0.49344400 0.00185500 1.0\n Ti Ti8 1 0.50000000 0.67169900 0.75474900 1.0\n Ti Ti9 1 0.50000000 0.33740700 0.07877200 1.0\n Ti Ti10 1 0.50000000 0.00405300 0.41187100 1.0\n Ti Ti11 1 0.50000000 0.65811800 0.33285200 1.0\n Ti Ti12 1 0.00000000 0.16003000 0.33535300 1.0\n Ti Ti13 1 0.00000000 0.82594800 0.83148300 1.0\n Ti Ti14 1 0.50000000 0.32419400 0.83379600 1.0\n S S15 1 0.50000000 0.66230600 0.87155100 1.0\n S S16 1 0.00000000 0.15883000 0.87317600 1.0\n S S17 1 0.00000000 0.81808300 0.37629700 1.0\n S S18 1 0.50000000 0.34035600 0.37617900 1.0\n S S19 1 0.50000000 0.67326000 0.04282000 1.0\n S S20 1 0.00000000 0.15158100 0.04302500 1.0\n S S21 1 0.00000000 0.83367400 0.54111900 1.0\n S S22 1 0.50000000 0.33432900 0.53811800 1.0\n S S23 1 0.50000000 0.67513100 0.45770500 1.0\n S S24 1 0.00000000 0.16958800 0.45692100 1.0\n S S25 1 0.00000000 0.83026200 0.96015700 1.0\n S S26 1 0.50000000 0.33341300 0.96187500 1.0\n S S27 1 0.50000000 0.66778200 0.20476600 1.0\n S S28 1 0.00000000 0.16682500 0.20788200 1.0\n S S29 1 0.00000000 0.83532100 0.70954100 1.0\n S S30 1 0.50000000 0.34080600 0.70911800 1.0\n S S31 1 0.50000000 0.00813900 0.12447900 1.0\n S S32 1 0.00000000 0.50300100 0.12365500 1.0\n S S33 1 0.50000000 0.00568300 0.62869100 1.0\n S S34 1 0.00000000 0.50390500 0.62548500 1.0\n S S35 1 0.50000000 0.00036300 0.29526900 1.0\n S S36 1 0.00000000 0.49707300 0.29345900 1.0\n S S37 1 0.50000000 0.00714300 0.79035600 1.0\n S S38 1 0.00000000 0.48558800 0.79053200 1.0\n", "composition": {"S": 24.0, "Ti": 15.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti5S8", "identifiers": {"materials_project_id": "mp-1217445"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.429577794183076, "energy_above_hull": 0.03161744051282156, "formation_energy_per_atom": -1.6644357623076917, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0209095, "volume": 720.2518643104203}, "record_id": "mp-1217445", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.418556, "alpha": 89.60960142129272, "b": 5.957843, "beta": 90.0, "c": 35.3641089226428, "gamma": 90.0, "matrix": [[3.418556, 0.0, 0.0], [0.0, 5.957843, 0.0], [0.0, 0.24096, 35.363288]], "pbc": [true, true, true], "volume": 720.2518643104203}, "properties": {}, "sites": [{"abc": [0.5, 0.661753, 0.665984], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 4.103095983419001, 23.551383995391998]}, {"abc": [0.0, 0.183559, 0.666468], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.2542078325170003, 23.568499826783995]}, {"abc": [0.0, 0.84882, 0.167081], "label": "Ti", "properties": {"magmom": -0.007}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 5.09739613302, 5.908533522328]}, {"abc": [0.5, 0.327361, 0.167271], "label": "Ti", "properties": {"magmom": -0.008}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 1.9906710624830002, 5.9152525470479995]}, {"abc": [0.5, 0.99458, 0.500506], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 6.0461534167, 17.699537823727997]}, {"abc": [0.0, 0.515085, 0.500239], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.1893331510950005, 17.690095825832]}, {"abc": [0.5, 0.991509, 0.999545], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 6.1481053182870005, 35.34719770396]}, {"abc": [0.0, 0.493444, 0.001855], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.9403088620920004, 0.06559889924]}, {"abc": [0.5, 0.671699, 0.754749], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 4.183741504297, 26.690406254712]}, {"abc": [0.5, 0.337407, 0.078772], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 2.0291988342210003, 2.785636922336]}, {"abc": [0.5, 0.004053, 0.411871], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 0.12339157383900001, 14.565112791847998]}, {"abc": [0.5, 0.658118, 0.332852], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 4.001167737394001, 11.770741137375998]}, {"abc": [0.0, 0.16003, 0.335353], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.03424027417, 11.859184720663999]}, {"abc": [0.0, 0.825948, 0.831483], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 5.121222653844001, 29.403972796103997]}, {"abc": [0.5, 0.324194, 0.833796], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.709278, 2.1324084377020003, 29.485768081247997]}, {"abc": [0.5, 0.662306, 0.871551], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 4.155924094918, 30.820909019687996]}, {"abc": [0.0, 0.15883, 0.873176], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.15668469265, 30.878374362687996]}, {"abc": [0.0, 0.818083, 0.376297], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.964682600089, 13.307099184535998]}, {"abc": [0.5, 0.340356, 0.376179], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 2.1184317039480005, 13.302926316551998]}, {"abc": [0.5, 0.67326, 0.04282], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 4.02149528538, 1.5142559921599998]}, {"abc": [0.0, 0.151581, 0.043025], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.913463103783, 1.5215054661999998]}, {"abc": [0.0, 0.833674, 0.541119], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.097286839422001, 19.135747039271997]}, {"abc": [0.5, 0.334329, 0.538118], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 2.121544605627, 19.029621811983997]}, {"abc": [0.5, 0.675131, 0.457705], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 4.132613099233001, 16.185953734039998]}, {"abc": [0.0, 0.169588, 0.456921], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.120478362844, 16.158228916248]}, {"abc": [0.0, 0.830262, 0.960157], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.1779300755860005, 33.954308516215995]}, {"abc": [0.5, 0.333413, 0.961875], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 2.2181957081590005, 34.015062645]}, {"abc": [0.5, 0.667782, 0.204766], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 4.027880729586, 7.241199030608]}, {"abc": [0.0, 0.166825, 0.207882], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.044008405195, 7.3513910360159995]}, {"abc": [0.0, 0.835321, 0.709541], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.147682371963, 25.091702730808]}, {"abc": [0.5, 0.340806, 0.709118], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 2.201337714738, 25.076744059983998]}, {"abc": [0.5, 0.008139, 0.124479], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 0.078485344017, 4.401986726952]}, {"abc": [0.0, 0.503001, 0.123655], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.0265968956430007, 4.372847377639999]}, {"abc": [0.5, 0.005683, 0.628691], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 0.185347805129, 22.232580896008]}, {"abc": [0.0, 0.503905, 0.625485], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.152903742515001, 22.119206194679997]}, {"abc": [0.5, 0.000363, 0.295269], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 0.073310715249, 10.441682684472]}, {"abc": [0.0, 0.497073, 0.293459], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.0321947741790005, 10.377675133192]}, {"abc": [0.5, 0.007143, 0.790356], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.709278, 0.233001054309, 27.949586850527997]}, {"abc": [0.0, 0.485588, 0.790532], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.0835436574040003, 27.955810789216]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "P -2y", "number": 6, "point_group": "m", "symbol": "Pm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti7S12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.85002407\n_cell_length_b 9.04162300\n_cell_length_c 11.76312780\n_cell_angle_alpha 99.51614087\n_cell_angle_beta 89.85109241\n_cell_angle_gamma 100.96397649\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti7S12\n_chemical_formula_sum 'Ti14 S24'\n_cell_volume 705.09927779\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 Ti Ti0 1 0.16652997 0.66904238 0.49472471 1.0\n Ti Ti1 1 0.17977574 0.72346865 0.76536052 1.0\n Ti Ti2 1 0.24819529 0.00154258 0.99753415 1.0\n Ti Ti3 1 0.50000000 -0.00000000 0.50000000 1.0\n Ti Ti4 1 0.57849941 0.33427267 -0.00020148 1.0\n Ti Ti5 1 0.32998852 0.32229122 0.50145993 1.0\n Ti Ti6 1 0.83347003 0.33095762 0.50527529 1.0\n Ti Ti7 1 0.91848896 0.66234391 0.99762783 1.0\n Ti Ti8 1 0.42150059 0.66572733 0.00020148 1.0\n Ti Ti9 1 0.67001148 0.67770878 0.49854007 1.0\n Ti Ti10 1 0.75180471 0.99845742 0.00246585 1.0\n Ti Ti11 1 -0.00000000 -0.00000000 0.50000000 1.0\n Ti Ti12 1 0.08151104 0.33765609 0.00237217 1.0\n Ti Ti13 1 0.82022426 0.27653135 0.23463948 1.0\n S S14 1 0.20145464 0.80262694 0.11588636 1.0\n S S15 1 0.22795995 0.91452700 0.62566984 1.0\n S S16 1 0.53051814 0.13661336 0.12681896 1.0\n S S17 1 0.27069142 0.08208850 0.37860739 1.0\n S S18 1 0.56074633 0.24810900 0.62272472 1.0\n S S19 1 0.30002069 0.19656999 0.87985824 1.0\n S S20 1 0.36878388 0.47322860 0.12256053 1.0\n S S21 1 0.86769183 0.47934024 0.12881243 1.0\n S S22 1 0.60857504 0.41662813 0.37864377 1.0\n S S23 1 0.39142496 0.58337187 0.62135623 1.0\n S S24 1 0.89944255 0.58621775 0.62551646 1.0\n S S25 1 0.63121612 0.52677140 0.87743947 1.0\n S S26 1 0.69997931 0.80343001 0.12014176 1.0\n S S27 1 0.93723016 0.75136565 0.37683923 1.0\n S S28 1 0.43925367 0.75189100 0.37727528 1.0\n S S29 1 0.72930858 0.91791150 0.62139261 1.0\n S S30 1 0.96163095 0.86309475 0.87290524 1.0\n S S31 1 0.46948186 0.86338664 0.87318104 1.0\n S S32 1 0.03836905 0.13690525 0.12709476 1.0\n S S33 1 0.77204005 0.08547300 0.37433016 1.0\n S S34 1 0.06276984 0.24863435 0.62316077 1.0\n S S35 1 0.79854536 0.19737306 0.88411364 1.0\n S S36 1 0.10055745 0.41378225 0.37448354 1.0\n S S37 1 0.13230817 0.52065976 0.87118757 1.0\n", "composition": {"S": 24.0, "Ti": 14.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti7S12", "identifiers": {"materials_project_id": "mp-673657"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.3905505958679427, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.672311393333331, "is_stable": true, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0459037, "volume": 705.0992777867689}, "record_id": "mp-673657", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.850024066533844, "alpha": 99.5161408655769, "b": 9.041622995160724, "beta": 89.85109241099143, "c": 11.763127800474145, "gamma": 100.96397649161761, "matrix": [[-6.85001841, 0.00216371, -0.00853306], [1.72244559, 8.87604221, 0.00150413], [-0.01675049, -1.9758076, -11.59599411]], "pbc": [true, true, true], "volume": 705.0992777867688}, "properties": {}, "sites": [{"abc": [0.16652997, 0.66904238, 0.49472471], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.003368855329748739, 4.961327885794453, -5.737239506742236]}, {"abc": [0.17977574, 0.72346865, 0.76536052], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0018480932877255486, 4.90972212542216, -8.875561928221977]}, {"abc": [0.24819529, 0.00154258, 0.99753415], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.7141944814613002, -1.9567065270063122, -11.569515672984288]}, {"abc": [0.5, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.4333844499999997, -0.986821945, -5.8022635849999995]}, {"abc": [0.57849941, 0.33427267, -0.00020148], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.386961747486388, 2.9686681192430595, -0.002097219731084701]}, {"abc": [0.32998852, 0.32229122, 0.50145993], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.7136980460467992, 1.8705961313035373, -5.817257438628745]}, {"abc": [0.83347003, 0.33095762, 0.50527529], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.147692165329748, 1.9410704342055471, -5.865783533257763]}, {"abc": [0.91848896, 0.66234391, 0.99762783], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.167525693529033, 3.909859197958575, -11.575327710711749]}, {"abc": [0.42150059, 0.66572733, 0.00020148], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.7406110725136121, 5.909537800756939, -0.0049317102689153]}, {"abc": [0.67001148, 0.67770878, 0.49854007], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.4306252639532007, 5.031802188696462, -5.785765601371255]}, {"abc": [0.75180471, 0.99845742, 0.00246585], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.4301288285387, 8.859104847006313, -0.0335073670157115]}, {"abc": [-0.0, -0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.008375245, -0.9879038, -5.797997055]}, {"abc": [0.08151104, 0.33765609, 0.00237217], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.023202383529033383, 2.9925391220414252, -0.027695329288249394]}, {"abc": [0.82022426, 0.27653135, 0.23463948], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.146171403287725, 1.9926761945778402, -2.727461111778023]}, {"abc": [0.20145464, 0.80262694, 0.11588636], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0005720871239559906, 6.8956173369179155, -1.3443293172604758]}, {"abc": [0.22795995, 0.914527, 0.62566984], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0032128674450289992, 6.8816702684452995, -7.25583340787908]}, {"abc": [0.53051814, 0.13661336, 0.12681896], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.400874226093165, 0.9631639722225289, -1.4749133720628573]}, {"abc": [0.27069142, 0.0820885, 0.37860739], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7191900949144485, -0.018848669890210834, -4.392515418795313]}, {"abc": [0.56074633, 0.248109, 0.62272472], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.4241993751457374, 0.973055014638702, -7.225523879159899]}, {"abc": [0.30002069, 0.19656999, 0.87985824], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.731304194129596, 0.0069820887118137165, -10.20509539640492]}, {"abc": [0.36878388, 0.4732286, 0.12256053], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7131188011115166, 3.959038943314172, -1.423646241639433]}, {"abc": [0.86769183, 0.47934024, 0.12881243], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.120225198529639, 4.002013058512551, -1.5003912559864958]}, {"abc": [0.60857504, 0.41662813, 0.37864377], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.4574734113609864, 2.9511984091945136, -4.39531727116984]}, {"abc": [0.39142496, 0.58337187, 0.62135623], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6868498986390128, 3.9511999108054865, -7.2077057688301585]}, {"abc": [0.89944255, 0.58621775, 0.62551646], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.1619475551781875, 3.969339450497991, -7.260278435409447]}, {"abc": [0.63121612, 0.5267714, 0.87743947], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.431204508888483, 2.943359376685827, -10.179376798360567]}, {"abc": [0.69997931, 0.80343001, 0.12014176], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.4130191158704037, 6.895416231288186, -1.397927643595081]}, {"abc": [0.93723016, 0.75136565, 0.37683923], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.132169641840986, 5.926619304201432, -4.37669278107089]}, {"abc": [0.43925367, 0.751891, 0.37727528], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7201239348542616, 5.9293433053612965, -4.377499160840101]}, {"abc": [0.72930858, 0.9179115, 0.62139261], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.4251332150855514, 6.921246989890211, -7.2105076212046875]}, {"abc": [0.96163095, 0.86309475, 0.87290524], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.115177555729704, 5.938253315460398, -10.129111469516026]}, {"abc": [0.46948186, 0.86338664, 0.87318104], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.7434490839068344, 5.939234347777471, -10.128109667937142]}, {"abc": [0.03836905, 0.13690525, 0.12709476], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.029145754270295407, 0.9641450045396018, -1.473911570483974]}, {"abc": [0.77204005, 0.085473, 0.37433016], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.147536177445029, 0.020728051554699367, -4.347189632120921]}, {"abc": [0.06276984, 0.24863435, 0.62316077], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.012153668159015125, 0.975779015798568, -7.22633025892911]}, {"abc": [0.79854536, 0.19737306, 0.88411364], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.144895397123955, 0.006780983082083747, -10.258693722739524]}, {"abc": [0.10055745, 0.41378225, 0.37448354], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.017624245178188343, 2.933058869502008, -4.342744604590553]}, {"abc": [0.13230817, 0.52065976, 0.87118757], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.024098111470360548, 2.9003852614874477, -10.102631784013504]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_Ti8S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.60852730\n_cell_length_b 12.60852730\n_cell_length_c 19.21284848\n_cell_angle_alpha 57.40842127\n_cell_angle_beta 57.40842127\n_cell_angle_gamma 15.20338054\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti8S3\n_chemical_formula_sum 'Ti32 S12'\n_cell_volume 672.40220672\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 Ti Ti0 1 0.59526900 0.59526900 0.58544700 1.0\n Ti Ti1 1 0.01143600 0.01143600 0.57492500 1.0\n Ti Ti2 1 0.94004400 0.94004400 0.28050000 1.0\n Ti Ti3 1 0.55124000 0.55124000 0.27816700 1.0\n Ti Ti4 1 0.84792000 0.84792000 0.20271400 1.0\n Ti Ti5 1 0.83651900 0.83651900 0.84580000 1.0\n Ti Ti6 1 0.00986700 0.00986700 0.08860500 1.0\n Ti Ti7 1 0.16348100 0.16348100 0.15420000 1.0\n Ti Ti8 1 0.32891100 0.32891100 0.33947300 1.0\n Ti Ti9 1 0.98856400 0.98856400 0.42507500 1.0\n Ti Ti10 1 0.58014900 0.58014900 0.42769900 1.0\n Ti Ti11 1 0.71825500 0.71825500 0.39298100 1.0\n Ti Ti12 1 0.70488000 0.70488000 0.87264200 1.0\n Ti Ti13 1 0.43255100 0.43255100 0.05621200 1.0\n Ti Ti14 1 0.80149400 0.80149400 0.46707600 1.0\n Ti Ti15 1 0.44876000 0.44876000 0.72183300 1.0\n Ti Ti16 1 0.15208000 0.15208000 0.79728600 1.0\n Ti Ti17 1 0.29512000 0.29512000 0.12735800 1.0\n Ti Ti18 1 0.76668800 0.76668800 0.04091900 1.0\n Ti Ti19 1 0.23331200 0.23331200 0.95908100 1.0\n Ti Ti20 1 0.05995600 0.05995600 0.71950000 1.0\n Ti Ti21 1 0.56744900 0.56744900 0.94378800 1.0\n Ti Ti22 1 0.67108900 0.67108900 0.66052700 1.0\n Ti Ti23 1 0.99013300 0.99013300 0.91139500 1.0\n Ti Ti24 1 0.37880700 0.37880700 0.93184600 1.0\n Ti Ti25 1 0.40473100 0.40473100 0.41455300 1.0\n Ti Ti26 1 0.41985100 0.41985100 0.57230100 1.0\n Ti Ti27 1 0.69592800 0.69592800 0.25053700 1.0\n Ti Ti28 1 0.28174500 0.28174500 0.60701900 1.0\n Ti Ti29 1 0.30407200 0.30407200 0.74946300 1.0\n Ti Ti30 1 0.19850600 0.19850600 0.53292400 1.0\n Ti Ti31 1 0.62119300 0.62119300 0.06815400 1.0\n S S32 1 0.94623900 0.94623900 0.82364800 1.0\n S S33 1 0.74372300 0.74372300 0.71980700 1.0\n S S34 1 0.12897800 0.12897800 0.96740900 1.0\n S S35 1 0.05376100 0.05376100 0.17635200 1.0\n S S36 1 0.10801100 0.10801100 0.31453400 1.0\n S S37 1 0.13012800 0.13012800 0.47252200 1.0\n S S38 1 0.89198900 0.89198900 0.68546600 1.0\n S S39 1 0.42812000 0.42812000 0.19117300 1.0\n S S40 1 0.86987200 0.86987200 0.52747800 1.0\n S S41 1 0.25627700 0.25627700 0.28019300 1.0\n S S42 1 0.57188000 0.57188000 0.80882700 1.0\n S S43 1 0.87102200 0.87102200 0.03259100 1.0\n", "composition": {"S": 12.0, "Ti": 32.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti8S3", "identifiers": {"materials_project_id": "mp-680850"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.7329752144327415, "energy_above_hull": 0.0075968916666653286, "formation_energy_per_atom": -1.0188100846969699, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.6917435, "volume": 672.402206717294}, "record_id": "mp-680850", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.608527300215913, "alpha": 57.40842126688763, "b": 12.608527300215913, "beta": 57.40842126688763, "c": 19.21284847913513, "gamma": 15.203380536985637, "matrix": [[1.667927, 12.497719, 0.0], [-1.667927, 12.497719, 0.0], [0.0, 10.440699, 16.128402]], "pbc": [true, true, true], "volume": 672.402206717294}, "properties": {}, "sites": [{"abc": [0.595269, 0.595269, 0.585447], "label": "Ti", "properties": {"magmom": 0.033}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 20.991485290275, 9.442324565694001]}, {"abc": [0.011436, 0.011436, 0.574925], "label": "Ti", "properties": {"magmom": 0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 6.288466701543001, 9.27262151985]}, {"abc": [0.940044, 0.940044, 0.2805], "label": "Ti", "properties": {"magmom": -0.016}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 26.425427588772003, 4.524016761]}, {"abc": [0.55124, 0.55124, 0.278167], "label": "Ti", "properties": {"magmom": 0.02}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 16.682743161852997, 4.486389199134]}, {"abc": [0.84792, 0.84792, 0.202714], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 23.310607646046, 3.2694528830280003]}, {"abc": [0.836519, 0.836519, 0.8458], "label": "Ti", "properties": {"magmom": 0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 29.739902014522002, 13.641402411600001]}, {"abc": [0.009867, 0.009867, 0.088605], "label": "Ti", "properties": {"magmom": 0.014}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 1.171728121641, 1.4290570592100003]}, {"abc": [0.163481, 0.163481, 0.1542], "label": "Ti", "properties": {"magmom": 0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 5.696234985478, 2.4869995884000002]}, {"abc": [0.328911, 0.328911, 0.339473], "label": "Ti", "properties": {"magmom": 0.08}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 11.765609919645001, 5.475157012146001]}, {"abc": [0.988564, 0.988564, 0.425075], "label": "Ti", "properties": {"magmom": 0.011}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 29.147670298457, 6.85578048015]}, {"abc": [0.580149, 0.580149, 0.427699], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 18.966554881863, 6.898101406998]}, {"abc": [0.718255, 0.718255, 0.392981], "label": "Ti", "properties": {"magmom": -0.032}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 22.056094654409, 6.3381555463620005]}, {"abc": [0.70488, 0.70488, 0.872642], "label": "Ti", "properties": {"magmom": 0.029}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 26.729776794197996, 14.074320978084002]}, {"abc": [0.432551, 0.432551, 0.056212], "label": "Ti", "properties": {"magmom": 0.004}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 11.398694274526001, 0.9066097332240001]}, {"abc": [0.801494, 0.801494, 0.467076], "label": "Ti", "properties": {"magmom": 0.316}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 24.910293510496004, 7.533189492552]}, {"abc": [0.44876, 0.44876, 0.721833], "label": "Ti", "properties": {"magmom": 0.02}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 18.753393838146998, 11.642012800866]}, {"abc": [0.15208, 0.15208, 0.797286], "label": "Ti", "properties": {"magmom": -0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 12.125529353954, 12.858949116972001]}, {"abc": [0.29512, 0.29512, 0.127358], "label": "Ti", "properties": {"magmom": 0.029}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 8.706360205802, 2.054081021916]}, {"abc": [0.766688, 0.766688, 0.040919], "label": "Ti", "properties": {"magmom": 0.231}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 19.590925331725, 0.659958081438]}, {"abc": [0.233312, 0.233312, 0.959081], "label": "Ti", "properties": {"magmom": 0.231}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 15.845211668274999, 15.468443918562]}, {"abc": [0.059956, 0.059956, 0.7195], "label": "Ti", "properties": {"magmom": -0.016}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 9.010709411228001, 11.604385239]}, {"abc": [0.567449, 0.567449, 0.943788], "label": "Ti", "properties": {"magmom": 0.004}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 24.037442725474, 15.221792266776001]}, {"abc": [0.671089, 0.671089, 0.660527], "label": "Ti", "properties": {"magmom": 0.08}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 23.670527080355, 10.653244987854]}, {"abc": [0.990133, 0.990133, 0.911395], "label": "Ti", "properties": {"magmom": 0.014}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 34.264408878359006, 14.69934494079]}, {"abc": [0.378807, 0.378807, 0.931846], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 19.19757048282, 15.029186890092001]}, {"abc": [0.404731, 0.404731, 0.414553], "label": "Ti", "properties": {"magmom": 0.033}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 14.444651709725001, 6.686077434306001]}, {"abc": [0.419851, 0.419851, 0.572301], "label": "Ti", "properties": {"magmom": -0.01}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 16.469582118136998, 9.230300593002]}, {"abc": [0.695928, 0.695928, 0.250537], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 20.010806581826998, 4.040761451874]}, {"abc": [0.281745, 0.281745, 0.607019], "label": "Ti", "properties": {"magmom": -0.032}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 13.380042345591, 9.790246453638]}, {"abc": [0.304072, 0.304072, 0.749463], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 15.425330418173, 12.087640548126]}, {"abc": [0.198506, 0.198506, 0.532924], "label": "Ti", "properties": {"magmom": 0.316}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 10.525843489504, 8.595212507448]}, {"abc": [0.621193, 0.621193, 0.068154], "label": "Ti", "properties": {"magmom": 0.002}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 16.23856651718, 1.099215109908]}, {"abc": [0.946239, 0.946239, 0.823648], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 32.251119107634004, 13.284126050496003]}, {"abc": [0.743723, 0.743723, 0.719807], "label": 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29.452399926916, 11.055471205332001]}, {"abc": [0.42812, 0.42812, 0.191173], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 12.697026666487, 3.0833149955460004]}, {"abc": [0.869872, 0.869872, 0.527478], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 27.250070671058, 8.507377230156001]}, {"abc": [0.256277, 0.256277, 0.280193], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 9.331166639233, 4.519065341586001]}, {"abc": [0.57188, 0.57188, 0.808827], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 22.739110333513, 13.045087004454]}, {"abc": [0.871022, 0.871022, 0.032591], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 22.111849218745, 0.525640749582]}], "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_Ti9S10\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03423500\n_cell_length_b 9.11860008\n_cell_length_c 11.82969800\n_cell_angle_alpha 102.48142621\n_cell_angle_beta 109.11288139\n_cell_angle_gamma 85.94874798\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti9S10\n_chemical_formula_sum 'Ti27 S30'\n_cell_volume 899.04289637\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 Ti Ti0 1 0.00068500 0.00292400 0.99928200 1.0\n Ti Ti1 1 0.99922500 0.35714800 0.06638600 1.0\n Ti Ti2 1 0.79922600 0.99946600 0.20156200 1.0\n Ti Ti3 1 0.80065100 0.35045900 0.25852100 1.0\n Ti Ti4 1 0.60182700 0.00221800 0.39953700 1.0\n Ti Ti5 1 0.99814300 0.99423500 0.49894900 1.0\n Ti Ti6 1 0.60822400 0.35781400 0.45857600 1.0\n Ti Ti7 1 0.00328100 0.34931400 0.55926300 1.0\n Ti Ti8 1 0.80141700 0.00518300 0.70056600 1.0\n Ti Ti9 1 0.39987600 0.00014300 0.60154300 1.0\n Ti Ti10 1 0.39159300 0.35695200 0.65312800 1.0\n Ti Ti11 1 0.79820900 0.65069000 0.64119500 1.0\n Ti Ti12 1 0.59727400 0.00347100 0.89974200 1.0\n Ti Ti13 1 0.20111600 0.00115800 0.80083300 1.0\n Ti Ti14 1 0.19931800 0.35350700 0.85895300 1.0\n Ti Ti15 1 0.60077000 0.35482500 0.95919200 1.0\n Ti Ti16 1 0.00804300 0.64605300 0.94750800 1.0\n Ti Ti17 1 0.60129500 0.64941100 0.84203200 1.0\n Ti Ti18 1 0.40024500 0.00669400 0.10036900 1.0\n Ti Ti19 1 0.79247000 0.64025400 0.13504900 1.0\n Ti Ti20 1 0.39772400 0.65110100 0.04042700 1.0\n Ti Ti21 1 0.19702900 0.35067800 0.35749800 1.0\n Ti Ti22 1 0.20127700 0.64936800 0.24256800 1.0\n Ti Ti23 1 0.60044700 0.65017000 0.34115700 1.0\n Ti Ti24 1 0.20009000 0.99963700 0.29961400 1.0\n Ti Ti25 1 0.40794900 0.64005600 0.53912000 1.0\n Ti Ti26 1 0.19182700 0.64299200 0.74181100 1.0\n S S27 1 0.99785300 0.51319100 0.26141300 1.0\n S S28 1 0.79894100 0.82721700 0.33677000 1.0\n S S29 1 0.99961400 0.16848400 0.36204000 1.0\n S S30 1 0.81340900 0.51121700 0.45010200 1.0\n S S31 1 0.59859100 0.82983200 0.53827800 1.0\n S S32 1 0.80124700 0.17091200 0.56059900 1.0\n S S33 1 0.61159800 0.48841900 0.65541500 1.0\n S S34 1 0.80027100 0.83230700 0.83869800 1.0\n S S35 1 0.40117900 0.82806800 0.73815000 1.0\n S S36 1 0.59935200 0.17137900 0.76161600 1.0\n S S37 1 0.00005900 0.17211700 0.86209600 1.0\n S S38 1 0.80191300 0.48979900 0.93903500 1.0\n S S39 1 0.39907700 0.50068800 0.84847900 1.0\n S S40 1 0.60001100 0.82893200 0.03879300 1.0\n S S41 1 0.19922400 0.82951100 0.93858000 1.0\n S S42 1 0.80187300 0.17079500 0.06324500 1.0\n S S43 1 0.39964200 0.17238300 0.96183300 1.0\n S S44 1 0.58755400 0.48990100 0.14984500 1.0\n S S45 1 0.21183400 0.48918300 0.05749800 1.0\n S S46 1 0.40039200 0.83209700 0.23781400 1.0\n S S47 1 0.99884700 0.82809700 0.13676300 1.0\n S S48 1 0.60118100 0.17250500 0.26249700 1.0\n S S49 1 0.19918500 0.17280900 0.16225300 1.0\n S S50 1 0.40165800 0.48874800 0.33957300 1.0\n S S51 1 0.20191600 0.82805200 0.43814000 1.0\n S S52 1 0.39901700 0.17125700 0.46193900 1.0\n S S53 1 0.18868400 0.51328700 0.54346900 1.0\n S S54 1 0.99958300 0.82974800 0.64003300 1.0\n S S55 1 0.20039700 0.17018000 0.66076700 1.0\n S S56 1 0.98666600 0.49046700 0.75113600 1.0\n", "composition": {"S": 30.0, "Ti": 27.0}, "description": "", "elements": ["S", "Ti"], "formula": "Ti9S10", "identifiers": {"materials_project_id": "mp-673637"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.163818222694384, "energy_above_hull": 0.0395194741228071, "formation_energy_per_atom": -1.6763940827192974, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.007354, "volume": 899.0428963656954}, "record_id": "mp-673637", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.034235, "alpha": 102.48142620814333, "b": 9.118600075984745, "beta": 109.1128813899662, "c": 11.82969800452611, "gamma": 85.94874798006965, "matrix": [[-9.034235, 0.0, 0.0], [-0.644218, -9.095815, 0.0], [3.873402, 2.288739, 10.940758]], "pbc": [true, true, true], "volume": 899.0428963656954}, "properties": {}, "sites": [{"abc": [0.000685, 0.002924, 0.999282], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.862548752957, 2.2604995223380002, 10.932902535756]}, {"abc": [0.999225, 0.357148, 0.066386], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-9.000174972967002, -3.0966119083660004, 0.726313160588]}, {"abc": [0.799226, 0.999466, 0.201562], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-7.083538835774, -8.629635024472, 2.205241063996]}, {"abc": [0.800651, 0.350459, 0.258521], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-6.457685524605, -2.5960231340660003, 2.828415698918]}, {"abc": [0.601827, 0.002218, 0.399537], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.890908007995, 0.8942613961729999, 4.371237629046]}, {"abc": [0.998143, 0.994235, 0.498949], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-7.725332454337002, -7.901413591214, 5.458880263342]}, {"abc": [0.608224, 0.357814, 0.458576], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.949099572540001, -2.2050491727460004, 5.0171690406080005]}, {"abc": [0.003281, 0.349314, 0.559263], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.9115747312389997, -1.897288481553, 6.118761141354]}, {"abc": [0.801417, 0.005183, 0.700566], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-4.529954747357001, 1.5562691171290002, 7.664723069028001]}, {"abc": [0.399876, 0.000143, 0.601543], "label": "Ti", "properties": {"magmom": 0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.282648018748, 1.3754742227320003, 6.581336389594001]}, {"abc": [0.391593, 0.356952, 0.653128], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.2378707884350004, -1.7519298302879995, 7.145715391024001]}, {"abc": [0.798209, 0.65069, 0.641195], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-5.146787900145, -4.451027859245, 7.01515932581]}, {"abc": [0.597274, 0.003471, 0.899742], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.9130872937840002, 2.027703031473, 9.843859484436]}, {"abc": [0.201116, 0.001158, 0.800833], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2842729331620002, 1.8223647658170001, 8.761720051414]}, {"abc": [0.199318, 0.353507, 0.858953], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.2986490438499998, -1.2495150429380002, 9.397596906374]}, {"abc": [0.60077, 0.354825, 0.959192], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.9407458016160004, -1.032082418487, 10.494287547536]}, {"abc": [0.008043, 0.646053, 0.947508], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.181218058557, -3.707780055783, 10.366455731064]}, {"abc": [0.601295, 0.649411, 0.842032], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.5890741570590006, -3.9797308373169997, 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1.0}], "xyz": [-4.525584852831, -0.968286445292, 2.871916152726]}, {"abc": [0.199185, 0.172809, 0.162253], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.282339672131, -1.200483925368, 1.7751708077740003]}, {"abc": [0.401658, 0.488748, 0.339573], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.6282302833480005, -3.668367421173, 3.7151860163340005]}, {"abc": [0.201916, 0.828052, 0.43814], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.6605102453160003, -6.529019696920001, 4.79358371012]}, {"abc": [0.399017, 0.171257, 0.461939], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.9258647425430007, -0.5004641845339999, 5.053962809762]}, {"abc": [0.188684, 0.513287, 0.543469], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.06978959023199982, -3.424904898314, 5.945962809502]}, {"abc": [0.999583, 0.829748, 0.640033], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-7.085901218803001, -6.0823658162330005, 7.002446165014]}, {"abc": [0.200397, 0.17018, 0.660767], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.639349608799, -0.035602593886999934, 7.229291841386001]}, {"abc": [0.986666, 0.490467, 0.751136], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-6.320288495644, -2.742042838101, 8.217997201088]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32407801\n_cell_length_b 3.32407801\n_cell_length_c 6.40344900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000014\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti2 S2'\n_cell_volume 61.27551921\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 Ti Ti0 1 0.33333300 0.66666700 0.25000000 1.0\n Ti Ti1 1 0.66666700 0.33333300 0.75000000 1.0\n S S2 1 0.00000000 0.00000000 0.00000000 1.0\n S S3 1 0.00000000 0.00000000 0.50000000 1.0\n", "composition": {"S": 2.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS", "identifiers": {"materials_project_id": "mp-545"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.332242649941404, "energy_above_hull": 0.2715041349999998, "formation_energy_per_atom": -1.4478588304166662, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0153034, "volume": 61.275519208836855}, "record_id": "mp-545", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3240780067888, "alpha": 90.0, "b": 3.3240780067888, "beta": 90.0, "c": 6.403449, "gamma": 120.00000013511817, "matrix": [[1.662039, -2.878736, 0.0], [1.662039, 2.878736, 0.0], [0.0, 0.0, 6.403449]], "pbc": [true, true, true], "volume": 61.275519208836855}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Ti", "properties": {"magmom": 0.005}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.662039, 0.959580585824, 1.60086225]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Ti", "properties": {"magmom": 0.004}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.662039, -0.959580585824, 4.80258675]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.0, 0.0, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 3.2017245]}], "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_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26728915\n_cell_length_b 3.26728807\n_cell_length_c 6.43147972\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00002155\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti2 S2'\n_cell_volume 59.45884099\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 Ti Ti0 1 -0.00000000 0.00000000 -0.00000000 1.0\n Ti Ti1 1 -0.00000000 0.00000000 0.50000000 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": {"S": 2.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS", "identifiers": {"materials_project_id": "mp-554462"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.464608009493248, "energy_above_hull": 0.06516763999999853, "formation_energy_per_atom": -1.6541953254166675, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 3e-07, "volume": 59.458840988810046}, "record_id": "mp-554462", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.26728915, "alpha": 90.0, "b": 3.2672880691365442, "beta": 90.0, "c": 6.43147972, "gamma": 120.00002154685006, "matrix": [[3.26728915, -1e-08, -0.0], [-1.63364509, 2.82955386, 0.0], [-0.0, 0.0, 6.43147972]], "pbc": [true, true, true], "volume": 59.458840988810046}, "properties": {}, "sites": [{"abc": [-0.0, 0.0, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [-0.0, 0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 3.21573986]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.9769780801315306e-06, 1.88637017985129, 1.60786993]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.63364603697808, 0.94318367014871, 4.82360979]}], "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_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.08462859\n_cell_length_b 9.08462859\n_cell_length_c 9.08462860\n_cell_angle_alpha 21.90495526\n_cell_angle_beta 21.90495526\n_cell_angle_gamma 21.90495899\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti3 S3'\n_cell_volume 91.47113214\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 Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0\n Ti Ti1 1 0.61871000 0.61871000 0.61871000 1.0\n Ti Ti2 1 0.38129000 0.38129000 0.38129000 1.0\n S S3 1 0.00000000 0.00000000 0.00000000 1.0\n S S4 1 0.77663600 0.77663600 0.77663600 1.0\n S S5 1 0.22336400 0.22336400 0.22336400 1.0\n", "composition": {"S": 3.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS", "identifiers": {"materials_project_id": "mp-557762"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.353183537460952, "energy_above_hull": 0.13942175166666715, "formation_energy_per_atom": -1.5799412137499982, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0217114, "volume": 91.47113213677865}, "record_id": "mp-557762", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.08462859463352, "alpha": 21.904955263001778, "b": 9.08462859463352, "beta": 21.904955263001778, "c": 9.084628601663361, "gamma": 21.9049589876772, "matrix": [[8.919153, -1.726032, 0.0], [8.919153, 1.726032, 0.0], [8.585132, 0.0, 2.970856]], "pbc": [true, true, true], "volume": 91.47113213677865}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.02}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [13.211718999999999, 0.0, 1.485428]}, {"abc": [0.61871, 0.61871, 0.61871], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [16.34844532498, 0.0, 1.83809831576]}, {"abc": [0.38129, 0.38129, 0.38129], "label": "Ti", "properties": {"magmom": -0.001}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [10.07499267502, 0.0, 1.13275768424]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.776636, 0.776636, 0.776636], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [20.521393194568, 0.0, 2.307273720416]}, {"abc": [0.223364, 0.223364, 0.223364], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.902044805432, 0.0, 0.663582279584]}], "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_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26700950\n_cell_length_b 3.26733206\n_cell_length_c 3.21706211\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 119.99676583\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.74047509\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 Ti Ti0 1 -0.00000568 -0.00001137 -0.00000000 1.0\n S S1 1 0.33330568 0.66661137 0.50000000 1.0\n", "composition": {"S": 1.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS", "identifiers": {"materials_project_id": "mp-1018028"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.462948505690709, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.719362965416666, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 29.740475088984113}, "record_id": "mp-1018028", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.2670095, "alpha": 90.0, "b": 3.2673320630488276, "beta": 90.0, "c": 3.21706211, "gamma": 119.99676583348986, "matrix": [[3.2670095, -2e-08, 0.0], [-1.63350629, 2.82968479, 0.0], [0.0, 0.0, 3.21706211]], "pbc": [true, true, true], "volume": 29.740475088984113}, "properties": {}, "sites": [{"abc": [-5.68e-06, -1.137e-05, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.635255729999887e-08, -3.2173515948699995e-05, 0.0]}, {"abc": [0.33330568, 0.66661137, 0.5], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.0429165573366816e-06, 1.8863000478639487, 1.608531055]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "P -6 2", "number": 187, "point_group": "-6m2", "symbol": "P-6m2", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.00706746\n_cell_length_b 40.00972510\n_cell_length_c 18.62369785\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00364607\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti2 S2'\n_cell_volume 12910.09967884\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 Ti Ti0 1 -0.00000000 -0.00000000 0.11463314 1.0\n Ti Ti1 1 -0.00000000 0.50000000 0.88536686 1.0\n S S2 1 -0.00000000 0.00000000 0.00286186 1.0\n S S3 1 0.00000000 0.50000000 0.99713814 1.0\n", "composition": {"S": 2.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS", "identifiers": {"materials_project_id": "mp-1101023"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7957000000000005, "density": 0.020562228357456244, "energy_above_hull": 2.8513979649999994, "formation_energy_per_atom": 1.1320349995833334, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 3.9997664, "volume": 12910.099678839813}, "record_id": "mp-1101023", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 20.00706746, "alpha": 90.0, "b": 40.00972510337124, "beta": 90.0, "c": 18.62369785, "gamma": 120.00364606953377, "matrix": [[20.00706746, -0.0, 0.0], [-20.00706746, 34.64816524, 0.0], [0.0, 0.0, 18.62369785]], "pbc": [true, true, true], "volume": 12910.099678839813}, "properties": {}, "sites": [{"abc": [-0.0, -0.0, 0.11463314], "label": "Ti", "properties": {"magmom": 1.451}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 2.134892962956749]}, {"abc": [-0.0, 0.5, 0.88536686], "label": "Ti", "properties": {"magmom": 1.451}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-10.00353373, 17.32408262, 16.48880488704325]}, {"abc": [-0.0, 0.0, 0.00286186], "label": "S", "properties": {"magmom": -0.145}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.053298415929000996]}, {"abc": [0.0, 0.5, 0.99713814], "label": "S", "properties": {"magmom": -0.145}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-10.00353373, 17.32408262, 18.570399434071]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "P 2 2ab -1ab", "number": 59, "point_group": "mmm", "symbol": "Pmmn", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42572916\n_cell_length_b 3.42575423\n_cell_length_c 18.05176449\n_cell_angle_alpha 90.00262762\n_cell_angle_beta 89.99556123\n_cell_angle_gamma 120.00082217\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti3 S6'\n_cell_volume 183.46613745\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 Ti Ti0 1 -0.00010415 -0.00001235 0.49978761 1.0\n Ti Ti1 1 0.00003893 0.00001998 0.83708163 1.0\n Ti Ti2 1 0.00001020 -0.00005432 0.16314089 1.0\n S S3 1 0.33333399 0.66668387 0.57745504 1.0\n S S4 1 0.33329192 0.66668758 0.91468248 1.0\n S S5 1 0.33330070 0.66665326 0.24087946 1.0\n S S6 1 0.66661690 0.33327456 0.75928381 1.0\n S S7 1 0.66666922 0.33334148 0.08559468 1.0\n S S8 1 0.66684228 0.33340593 0.42209439 1.0\n", "composition": {"S": 6.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-2156"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.041030841201101, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.607513912777777, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 183.4661374513184}, "record_id": "mp-2156", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4257291563046683, "alpha": 90.00262761906224, "b": 3.425754229280567, "beta": 89.99556123010184, "c": 18.051764491013664, "gamma": 120.00082216994602, "matrix": [[1.71283699, -2.9667844, 0.00014819], [1.71286213, 2.96679884, -7.759e-05], [0.0001986, -0.00059849, 18.05176448]], "pbc": [true, true, true], "volume": 183.46613745131842}, "properties": {}, "sites": [{"abc": [-0.00010415, -1.235e-05, 0.49978761], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.000100288000468, -2.6767257122900035e-05, 9.02204821126634]}, {"abc": [3.893e-05, 1.998e-05, 0.83708163], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0002671481410961, -0.0005572052606075, 15.11080043951329]}, {"abc": [1.02e-05, -5.432e-05, 0.16314089], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-4.3171952849599994e-05, -0.00028905590512490003, 2.944980929063814]}, {"abc": [0.33333399, 0.66668387, 0.57745504], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7129990242720772, 0.9886412495740652, 10.424080048631485]}, {"abc": [0.33329192, 0.66668758, 0.91468248], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7130002933079944, 0.9885752417669038, 16.5116303651826]}, {"abc": [0.3333007, 0.66665326, 0.24087946], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7128227293086928, 0.9888506372331232, 4.34829694619387]}, {"abc": [0.6666169, 0.33327456, 0.75928381], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7128102509602097, -0.9894044654542963, 13.70648543878237]}, {"abc": [0.66666922, 0.33334148, 0.08559468], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7128806966640482, -0.9889579532283177, 1.545207933847245]}, {"abc": [0.66684228, 0.33340593, 0.42209439], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.713354343040222, -0.989481566462782, 7.619621467000631]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93564239\n_cell_length_b 6.93564222\n_cell_length_c 6.93564228\n_cell_angle_alpha 59.99999973\n_cell_angle_beta 60.00000051\n_cell_angle_gamma 59.99999659\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 235.90929414\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 Ti Ti0 1 0.50000000 0.00000000 0.50000000 1.0\n Ti Ti1 1 -0.00000000 0.50000000 0.50000000 1.0\n Ti Ti2 1 0.50000000 0.50000000 -0.00000000 1.0\n Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0\n S S4 1 0.74742095 0.74742095 0.74742095 1.0\n S S5 1 0.25257905 0.25257905 0.74226284 1.0\n S S6 1 0.25257905 0.74226284 0.25257905 1.0\n S S7 1 0.74226284 0.25257905 0.25257905 1.0\n S S8 1 0.25257905 0.25257905 0.25257905 1.0\n S S9 1 0.74742095 0.74742095 0.25773716 1.0\n S S10 1 0.25773716 0.74742095 0.74742095 1.0\n S S11 1 0.74742095 0.25773716 0.74742095 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-9027"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.1533372990905337, "energy_above_hull": 0.020230631666667165, "formation_energy_per_atom": -1.58728328111111, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 235.9092941379548}, "record_id": "mp-9027", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.935642387351275, "alpha": 59.99999972815658, "b": 6.935642223004116, "beta": 60.000000512014815, "c": 6.93564228, "gamma": 59.99999658822669, "matrix": [[6.00644253, 1e-08, 3.46782114], [2.00214786, 5.662928, 3.46782114], [0.0, 0.0, 6.93564228]], "pbc": [true, true, true], "volume": 235.9092941379548}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.003221265, 5e-09, 5.20173171]}, {"abc": [-0.0, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.00107393, 2.831464, 5.20173171]}, {"abc": [0.5, 0.5, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.004295195, 2.831464005, 3.46782114]}, {"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [4.004295195, 2.831464005, 6.93564228]}, {"abc": [0.74742095, 0.74742095, 0.74742095], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9857882374546705, 4.23259103301581, 10.367688683555532]}, {"abc": [0.25257905, 0.25257905, 0.74226284], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0228021525453297, 1.4303369769841907, 6.899867474199109]}, {"abc": [0.25257905, 0.74226284, 0.25257905], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.003221504770519, 4.20338102252131, 5.201731675321788]}, {"abc": [0.74226284, 0.25257905, 0.25257905], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.964059695052918, 1.4303369818810285, 5.201731675321788]}, {"abc": [0.25257905, 0.25257905, 0.25257905], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0228021525453297, 1.4303369769841907, 3.5035958764444683]}, {"abc": [0.74742095, 0.74742095, 0.25773716], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.9857882374546705, 4.23259103301581, 6.971417085800891]}, {"abc": [0.25773716, 0.74742095, 0.74742095], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.044530694947082, 4.232591028118971, 8.669552884678211]}, {"abc": [0.74742095, 0.25773716, 0.74742095], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.0053688852294815, 1.4595469874786895, 8.669552884678211]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42672650\n_cell_length_b 3.42585535\n_cell_length_c 8.72185772\n_cell_angle_alpha 100.92274531\n_cell_angle_beta 90.00000007\n_cell_angle_gamma 120.00840169\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 86.51610107\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 Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.38624409 0.77249018 0.16476952 1.0\n S S2 1 0.61375591 0.22750982 0.83523048 1.0\n", "composition": {"S": 2.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-558110"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.149604429680665, "energy_above_hull": 0.0019210499999999797, "formation_energy_per_atom": -1.6055928627777771, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.7e-06, "volume": 86.51610107142402}, "record_id": "mp-558110", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4267265, "alpha": 100.92274531497475, "b": 3.4258553513224834, "beta": 90.0000000664727, "c": 8.721857717152801, "gamma": 120.0084016859603, "matrix": [[3.4267265, 1e-08, -0.0], [-1.71336272, 2.89773161, -0.63562929], [-1e-08, -0.04071385, 8.72176269]], "pbc": [true, true, true], "volume": 86.51610107142402}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.38624409, 0.77249018, 0.16476952], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.0189543999112314e-06, 2.231760815341179, 0.9460632673398366]}, {"abc": [0.61375591, 0.22750982, 0.83523048], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7133667889543998, 0.6252569546588214, 7.140070132660163]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54411295\n_cell_length_b 6.10478908\n_cell_length_c 8.90829479\n_cell_angle_alpha 84.37850954\n_cell_angle_beta 111.05479674\n_cell_angle_gamma 114.26620137\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 302.26804307\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 Ti Ti0 1 0.20399600 0.50022300 0.37293700 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0\n Ti Ti2 1 0.79600400 0.49977700 0.62706300 1.0\n Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0\n S S4 1 0.91906600 0.13237800 0.21666700 1.0\n S S5 1 0.09438700 0.37531200 0.61283900 1.0\n S S6 1 0.16175000 0.74948700 0.14920800 1.0\n S S7 1 0.59726800 0.78787000 0.50309700 1.0\n S S8 1 0.40273200 0.21213000 0.49690300 1.0\n S S9 1 0.83825000 0.25051300 0.85079200 1.0\n S S10 1 0.90561300 0.62468800 0.38716100 1.0\n S S11 1 0.08093400 0.86762200 0.78333300 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-685013"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.4610659097625214, "energy_above_hull": 0.3987559525000002, "formation_energy_per_atom": -1.208757960277777, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003632, "volume": 302.26804306883224}, "record_id": "mp-685013", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.544112952347323, "alpha": 84.37850953568969, "b": 6.104789079507498, "beta": 111.05479674032871, "c": 8.908294792408308, "gamma": 114.26620137243255, "matrix": [[6.43213, 0.301438, -1.167156], [-2.751332, 5.440819, 0.310017], [-1.652372, -0.354839, 8.746512]], "pbc": [true, true, true], "volume": 302.2680430688322}, "properties": {}, "sites": [{"abc": [0.203996, 0.500223, 0.372937], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.6803814121200001, 2.650782356742, 3.178880424159]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.796004, 0.499777, 0.627063], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.7088074121200005, 2.7366356432580003, 4.710492575841]}, {"abc": [0.0, 0.0, 0.5], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-0.826186, -0.1774195, 4.373256]}, {"abc": [0.919066, 0.132378, 0.216667], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.18932167896, 0.920404252877, 0.8634265496339997]}, {"abc": [0.094387, 0.375312, 0.612839], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.4381364653820001, 1.8529973111129996, 5.366392414499999]}, {"abc": [0.16175, 0.749487, 0.149208], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.26823766056, 4.073635888840999, 1.3486157907749998]}, {"abc": [0.597268, 0.78787, 0.503097], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8427100819159999, 4.288178900531, 3.947492111646]}, {"abc": [0.402732, 0.21213, 0.496903], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.185715918084, 1.0992390994690002, 3.941880888353999]}, {"abc": [0.83825, 0.250513, 0.850792], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.2966636605599993, 1.3137821111590002, 6.540757209224998]}, {"abc": [0.905613, 0.624688, 0.387161], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4665624653819997, 3.5344206888870002, 2.522980585499999]}, {"abc": [0.080934, 0.867622, 0.783333], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.1608956789600002, 4.4670137471230005, 7.025946450365999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10479000\n_cell_length_b 6.54411352\n_cell_length_c 8.90829554\n_cell_angle_alpha 111.05479480\n_cell_angle_beta 84.37851355\n_cell_angle_gamma 114.26620263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 302.26813987\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 Ti Ti0 1 0.49977700 0.54187800 0.62706300 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0\n Ti Ti2 1 0.50022300 0.45812200 0.37293700 1.0\n Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0\n S S4 1 0.86762200 0.51426700 0.78333300 1.0\n S S5 1 0.62468800 0.13129200 0.38716100 1.0\n S S6 1 0.25051300 0.13666600 0.85079200 1.0\n S S7 1 0.21213000 0.40892600 0.49690300 1.0\n S S8 1 0.78787000 0.59107400 0.50309700 1.0\n S S9 1 0.74948700 0.86333400 0.14920800 1.0\n S S10 1 0.37531200 0.86870800 0.61283900 1.0\n S S11 1 0.13237800 0.48573300 0.21666700 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-936075"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.4610651216388617, "energy_above_hull": 1.9579946325000002, "formation_energy_per_atom": 0.350480719722223, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.1365471, "volume": 302.2681398661881}, "record_id": "mp-936075", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.10479, "alpha": 111.05479480375249, "b": 6.544113520399841, "beta": 84.37851354572419, "c": 8.908295539828368, "gamma": 114.26620262732322, "matrix": [[6.10479, 0.0, 0.0], [-2.689478, -5.965914, 0.0], [0.872622, 3.117189, -8.299361]], "pbc": [true, true, true], "volume": 302.2681398661881}, "properties": {}, "sites": [{"abc": [0.499777, 0.541878, 0.627063], "label": "Ti", "properties": {"magmom": 0.028}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.1408536413320003, -1.2781236605849995, -5.204222206743]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.094}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.500223, 0.458122, 0.372937], "label": "Ti", "properties": {"magmom": 0.028}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.1470803586680005, -1.5706013394149998, -3.095138793257]}, {"abc": [0.0, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.047}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.436311, 1.5585945, -4.1496805]}, {"abc": [0.867622, 0.514267, 0.783333], "label": "S", "properties": {"magmom": -0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.597093935880001, -0.626275684101, -6.501163350212999]}, {"abc": [0.624688, 0.131292, 0.387161], "label": "S", "properties": {"magmom": 0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7983273160860005, 0.4235772295410001, -3.2131889041209996]}, {"abc": [0.250513, 0.136666, 0.850792], "label": "S", "properties": {"magmom": -0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.904188873546, 1.836741860964, -7.061029943912]}, {"abc": [0.21213, 0.408926, 0.496903], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.6288201117380001, -0.8906767826969999, -4.123977378983]}, {"abc": [0.78787, 0.591074, 0.503097], "label": "S", "properties": {"magmom": -0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.6591138882620005, -1.9580482173029996, -4.175383621017]}, {"abc": [0.749487, 0.863334, 0.149208], "label": "S", "properties": {"magmom": -0.007}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.3837451264540004, -4.685466860964, -1.2383310560879999]}, {"abc": [0.375312, 0.868708, 0.612839], "label": "S", "properties": {"magmom": 0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.4896066839140002, -3.2723022295410003, -5.086172095879]}, {"abc": [0.132378, 0.485733, 0.216667], "label": "S", "properties": {"magmom": -0.041}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.30915993587999985, -2.2224493158990004, -1.7981976497869998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31354651\n_cell_length_b 4.31354651\n_cell_length_c 2.93110900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000775\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 47.23147800\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 Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0\n S S1 1 0.66666700 0.33333300 0.50000000 1.0\n S S2 1 0.33333300 0.66666700 0.50000000 1.0\n", "composition": {"S": 2.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1008676"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.9375306889213566, "energy_above_hull": 1.2835681833333332, "formation_energy_per_atom": -0.32394572944444394, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 8.14e-05, "volume": 47.231477998404905}, "record_id": "mp-1008676", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.3135465054187145, "alpha": 90.0, "b": 4.3135465054187145, "beta": 90.0, "c": 2.931109, "gamma": 120.00000775191188, "matrix": [[2.156773, -3.735641, 0.0], [2.156773, 3.735641, 0.0], [0.0, 0.0, 2.931109]], "pbc": [true, true, true], "volume": 47.231477998404905}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.666667, 0.333333, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.156773, -1.2452161570940001, 1.4655545]}, {"abc": [0.333333, 0.666667, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.156773, 1.2452161570940001, 1.4655545]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6 2", "number": 191, "point_group": "6/mmm", "symbol": "P6/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27358045\n_cell_length_b 5.27358045\n_cell_length_c 5.27358045\n_cell_angle_alpha 145.22135153\n_cell_angle_beta 145.22135153\n_cell_angle_gamma 50.00478275\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 47.48847673\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 Ti Ti0 1 0.50000000 0.50000000 0.00000000 1.0\n S S1 1 0.86310400 0.86310400 0.00000000 1.0\n S S2 1 0.13689600 0.13689600 0.00000000 1.0\n", "composition": {"S": 2.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1008682"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.9162215108170964, "energy_above_hull": 0.44416815333333304, "formation_energy_per_atom": -1.163345759444444, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0102419, "volume": 47.48847673405239}, "record_id": "mp-1008682", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.273580447040132, "alpha": 145.22135152522557, "b": 5.273580447040132, "beta": 145.22135152522557, "c": 5.273580447040132, "gamma": 50.004782750368335, "matrix": [[-1.576078, 1.576078, 4.779394], [1.576078, -1.576078, 4.779394], [1.576078, 1.576078, -4.779394]], "pbc": [true, true, true], "volume": 47.48847673405239}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.017}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 4.779394]}, {"abc": [0.863104, 0.863104, 0.0], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 8.250228157952]}, {"abc": [0.136896, 0.136896, 0.0], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.3085598420479998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "-I 4 2", "number": 139, "point_group": "4/mmm", "symbol": "I4/mmm", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49911858\n_cell_length_b 6.49911858\n_cell_length_c 6.49911858\n_cell_angle_alpha 126.72127604\n_cell_angle_beta 126.72127604\n_cell_angle_gamma 78.70587052\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti2 S4'\n_cell_volume 170.69679108\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 Ti Ti0 1 0.75000000 0.25000000 0.50000000 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0\n S S2 1 0.87500000 0.91627900 0.54127900 1.0\n S S3 1 0.08372100 0.62500000 0.95872100 1.0\n S S4 1 0.37500000 0.33372100 0.45872100 1.0\n S S5 1 0.66627900 0.12500000 0.04127900 1.0\n", "composition": {"S": 4.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1042098"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.615, "density": 2.179014531322931, "energy_above_hull": 0.2272730816666666, "formation_energy_per_atom": -1.3802408311111105, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 2.3e-06, "volume": 170.69679107548046}, "record_id": "mp-1042098", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.499118575822263, "alpha": 126.72127604332945, "b": 6.499118575822263, "beta": 126.72127604332942, "c": 6.499118575822263, "gamma": 78.70587052373739, "matrix": [[-2.914031, 2.914031, 5.025474], [2.914031, -2.914031, 5.025474], [2.914031, 2.914031, -5.025474]], "pbc": [true, true, true], "volume": 170.69679107548046}, "properties": {}, "sites": [{"abc": [0.75, 0.25, 0.5], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 2.9140310000000005, 2.512737]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.875, 0.916279, 0.541279], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.697592071298, 1.4570155, 6.2818425]}, {"abc": [0.083721, 0.625, 0.958721], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.3710465, 1.216438928702, -1.2563685000000002]}, {"abc": [0.375, 0.333721, 0.458721], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.2164389287019999, 1.4570155000000002, 1.2563685000000002]}, {"abc": [0.666279, 0.125, 0.041279], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.4570155, 1.697592071298, 3.7691054999999998]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42699283\n_cell_length_b 3.42699283\n_cell_length_c 11.24586987\n_cell_angle_alpha 85.20463148\n_cell_angle_beta 85.20463148\n_cell_angle_gamma 59.99989277\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 113.84572971\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 Ti Ti0 1 0.00000000 -0.00000000 -0.00000000 1.0\n S S1 1 0.31046651 0.31046651 0.12524563 1.0\n S S2 1 0.68953349 0.68953349 0.87475437 1.0\n", "composition": {"S": 2.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1062030"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.042300000000000004, "density": 1.6335737367641432, "energy_above_hull": 0.0035409266666670547, "formation_energy_per_atom": -1.6039729861111098, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 113.84572971295538}, "record_id": "mp-1062030", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.42699283460342, "alpha": 85.20463148033407, "b": 3.42699283460342, "beta": 85.20463148033407, "c": 11.245869867820709, "gamma": 59.99989276618812, "matrix": [[2.95533164, 1.71349364, -0.27245978], [2.95533164, -1.71349364, -0.27245978], [0.05339043, 0.0, -11.24574313]], "pbc": [true, true, true], "volume": 113.84572971295538}, "properties": {}, "sites": [{"abc": [0.0, -0.0, -0.0], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.31046651, 0.31046651, 0.12524563], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8417499183680734, 0.0, -1.5776594571589573]}, {"abc": [0.68953349, 0.68953349, 0.87475437], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.122303791631926, 0.0, -10.213003232841041]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.41079200\n_cell_length_b 5.43582300\n_cell_length_c 6.13093400\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 TiS2\n_chemical_formula_sum 'Ti2 S4'\n_cell_volume 113.67034641\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 Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0\n S S2 1 0.50000000 0.74698300 0.15553800 1.0\n S S3 1 0.50000000 0.25301700 0.84446200 1.0\n S S4 1 0.00000000 0.24698300 0.34446200 1.0\n S S5 1 0.00000000 0.75301700 0.65553800 1.0\n", "composition": {"S": 4.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1072088"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2721883934548033, "energy_above_hull": 0.11800770500000013, "formation_energy_per_atom": -1.489506207777777, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001032, "volume": 113.67034641026817}, "record_id": "mp-1072088", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.410792, "alpha": 90.0, "b": 5.435823, "beta": 90.0, "c": 6.130934, "gamma": 90.0, "matrix": [[3.410792, 0.0, 0.0], [0.0, 5.435823, 0.0], [0.0, 0.0, 6.130934]], "pbc": [true, true, true], "volume": 113.67034641026817}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.705396, 2.7179115, 3.065467]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.746983, 0.155538], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.705396, 4.060467372009, 0.953593212492]}, {"abc": [0.5, 0.253017, 0.844462], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.705396, 1.375355627991, 5.177340787508]}, {"abc": [0.0, 0.246983, 0.344462], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.342555872009, 2.111873787508]}, {"abc": [0.0, 0.753017, 0.655538], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.093267127991, 4.019060212492]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62034686\n_cell_length_b 4.62034686\n_cell_length_c 4.97866000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00001227\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti2 S4'\n_cell_volume 92.04330546\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 Ti Ti0 1 0.33333300 0.66666700 0.25000000 1.0\n Ti Ti1 1 0.66666700 0.33333300 0.75000000 1.0\n S S2 1 0.00000000 0.00000000 0.50000000 1.0\n S S3 1 0.00000000 0.00000000 0.00000000 1.0\n S S4 1 0.33333300 0.66666700 0.75000000 1.0\n S S5 1 0.66666700 0.33333300 0.25000000 1.0\n", "composition": {"S": 4.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1072192"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.041041185578009, "energy_above_hull": 0.7445469833333336, "formation_energy_per_atom": -0.8629669294444433, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0132202, "volume": 92.04330545581027}, "record_id": "mp-1072192", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.620346857128045, "alpha": 90.0, "b": 4.620346857128045, "beta": 90.0, "c": 4.97866, "gamma": 120.00001227334982, "matrix": [[2.310173, -4.001338, 0.0], [2.310173, 4.001338, 0.0], [0.0, 0.0, 4.97866]], "pbc": [true, true, true], "volume": 92.04330545581027}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Ti", "properties": {"magmom": 0.008}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.310173, 1.3337820008919998, 1.244665]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Ti", "properties": {"magmom": 0.008}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.310173, -1.3337820008919998, 3.7339949999999997]}, {"abc": [0.0, 0.0, 0.5], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 2.48933]}, {"abc": [0.0, 0.0, 0.0], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.333333, 0.666667, 0.75], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.310173, 1.3337820008919998, 3.7339949999999997]}, {"abc": [0.666667, 0.333333, 0.25], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.310173, -1.3337820008919998, 1.244665]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34815227\n_cell_length_b 3.34815227\n_cell_length_c 12.95902000\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000534\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti2 S4'\n_cell_volume 125.80942298\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 Ti Ti0 1 0.33333300 0.66666700 0.25000000 1.0\n Ti Ti1 1 0.66666700 0.33333300 0.75000000 1.0\n S S2 1 0.33333300 0.66666700 0.86615600 1.0\n S S3 1 0.66666700 0.33333300 0.13384400 1.0\n S S4 1 0.66666700 0.33333300 0.36615600 1.0\n S S5 1 0.33333300 0.66666700 0.63384400 1.0\n", "composition": {"S": 4.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1077021"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.20550000000000024, "density": 2.9564620788369798, "energy_above_hull": 0.14174012000000058, "formation_energy_per_atom": -1.465773792777777, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001272, "volume": 125.80942298099262}, "record_id": "mp-1077021", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.3481522704323052, "alpha": 90.0, "b": 3.3481522704323052, "beta": 90.0, "c": 12.95902, "gamma": 120.00000534374058, "matrix": [[1.674076, -2.899585, 0.0], [1.674076, 2.899585, 0.0], [0.0, 0.0, 12.95902]], "pbc": [true, true, true], "volume": 125.80942298099262}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.25], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.674076, 0.9665302663900001, 3.239755]}, {"abc": [0.666667, 0.333333, 0.75], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [1.674076, -0.9665302663900001, 9.719265]}, {"abc": [0.333333, 0.666667, 0.866156], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.674076, 0.9665302663900001, 11.22453292712]}, {"abc": [0.666667, 0.333333, 0.133844], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.674076, -0.9665302663900001, 1.73448707288]}, {"abc": [0.666667, 0.333333, 0.366156], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.674076, -0.9665302663900001, 4.74502292712]}, {"abc": [0.333333, 0.666667, 0.633844], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.674076, 0.9665302663900001, 8.21399707288]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42450655\n_cell_length_b 3.42450655\n_cell_length_c 17.54704546\n_cell_angle_alpha 83.70329423\n_cell_angle_beta 83.70329423\n_cell_angle_gamma 59.99747558\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti2 S4'\n_cell_volume 176.77004378\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 Ti Ti0 1 0.56375242 0.56375242 0.82913222 1.0\n Ti Ti1 1 0.43624758 0.43624758 0.17086778 1.0\n S S2 1 0.92793474 0.92793474 0.74846194 1.0\n S S3 1 0.07206526 0.07206526 0.25153806 1.0\n S S4 1 0.20081346 0.20081346 0.90961896 1.0\n S S5 1 0.79918654 0.79918654 0.09038104 1.0\n", "composition": {"S": 4.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1077263"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.104150569030268, "energy_above_hull": 0.004457463333333855, "formation_energy_per_atom": -1.6030564494444437, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 176.77004377832424}, "record_id": "mp-1077263", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.424506548234988, "alpha": 83.70329422558738, "b": 3.424506548234988, "beta": 83.70329422558738, "c": 17.547045458251596, "gamma": 59.99747558203147, "matrix": [[1.71218794, 2.96574712, 0.00125588], [-1.71218794, 2.96574712, 0.00125588], [0.0, 2.21483379, 17.40670318]], "pbc": [true, true, true], "volume": 176.77004377832424}, "properties": {}, "sites": [{"abc": [0.56375242, 0.56375242, 0.82913222], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 5.180284289249775, 14.43387446129292]}, {"abc": [0.43624758, 0.43624758, 0.17086778], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 2.9660437407502256, 2.975340478707081]}, {"abc": [0.92793474, 0.92793474, 0.74846194], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 7.16175836064685, 13.030585580469513]}, {"abc": [0.07206526, 0.07206526, 0.25153806], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.9845696693531499, 4.378629359530489]}, {"abc": [0.20081346, 0.20081346, 0.90961896], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.205778689937129, 15.833971638836582]}, {"abc": [0.79918654, 0.79918654, 0.09038104], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.940549340062871, 1.5752433011634177]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42053011\n_cell_length_b 3.42053011\n_cell_length_c 20.18287200\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 120.00000210\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti3 S6'\n_cell_volume 204.50334857\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 Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.85443900 1.0\n Ti Ti2 1 0.00000000 0.00000000 0.14556100 1.0\n S S3 1 0.33333300 0.66666700 0.57019500 1.0\n S S4 1 0.33333300 0.66666700 0.92443200 1.0\n S S5 1 0.33333300 0.66666700 0.21575100 1.0\n S S6 1 0.66666700 0.33333300 0.78424900 1.0\n S S7 1 0.66666700 0.33333300 0.07556800 1.0\n S S8 1 0.66666700 0.33333300 0.42980500 1.0\n", "composition": {"S": 6.0, "Ti": 3.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1101258"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.728200717580902, "energy_above_hull": 0.002321645555555918, "formation_energy_per_atom": -1.6051922672222219, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0335174, "volume": 204.50334856601503}, "record_id": "mp-1101258", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4205301087669144, "alpha": 90.0, "b": 3.4205301087669144, "beta": 90.0, "c": 20.182872, "gamma": 120.0000021037561, "matrix": [[1.710265, -2.962266, 0.0], [1.710265, 2.962266, 0.0], [0.0, 0.0, 20.182872]], "pbc": [true, true, true], "volume": 204.50334856601503}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 10.091436]}, {"abc": [0.0, 0.0, 0.854439], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 17.245032968807998]}, {"abc": [0.0, 0.0, 0.145561], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 2.937839031192]}, {"abc": [0.333333, 0.666667, 0.570195], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, 0.987423974844, 11.50817270004]}, {"abc": [0.333333, 0.666667, 0.924432], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, 0.987423974844, 18.657692728704]}, {"abc": [0.333333, 0.666667, 0.215751], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, 0.987423974844, 4.354474816872]}, {"abc": [0.666667, 0.333333, 0.784249], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, -0.987423974844, 15.828397183127999]}, {"abc": [0.666667, 0.333333, 0.075568], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, -0.987423974844, 1.525179271296]}, {"abc": [0.666667, 0.333333, 0.429805], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7102650000000001, -0.987423974844, 8.67469929996]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.60422300\n_cell_length_b 6.62752900\n_cell_length_c 7.96151700\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 TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 190.17749266\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 Ti Ti0 1 0.25000000 0.74493700 0.61442200 1.0\n Ti Ti1 1 0.25000000 0.24493700 0.88557800 1.0\n Ti Ti2 1 0.75000000 0.25506300 0.38557800 1.0\n Ti Ti3 1 0.75000000 0.75506300 0.11442200 1.0\n S S4 1 0.25000000 0.86497200 0.91672200 1.0\n S S5 1 0.25000000 0.36497200 0.58327800 1.0\n S S6 1 0.75000000 0.13502800 0.08327800 1.0\n S S7 1 0.75000000 0.63502800 0.41672200 1.0\n S S8 1 0.75000000 0.52378700 0.84954300 1.0\n S S9 1 0.75000000 0.02378700 0.65045700 1.0\n S S10 1 0.25000000 0.47621300 0.15045700 1.0\n S S11 1 0.25000000 0.97621300 0.34954300 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1101969"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.911617331784821, "energy_above_hull": 0.28351951916666707, "formation_energy_per_atom": -1.32399439361111, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0010205, "volume": 190.1774926607915}, "record_id": "mp-1101969", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.604223, "alpha": 90.0, "b": 6.627529, "beta": 90.0, "c": 7.961517, "gamma": 90.0, "matrix": [[3.604223, 0.0, 0.0], [0.0, 6.627529, 0.0], [0.0, 0.0, 7.961517]], "pbc": [true, true, true], "volume": 190.1774926607915}, "properties": {}, "sites": [{"abc": [0.25, 0.744937, 0.614422], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.90105575, 4.937091570673, 4.891731198174]}, {"abc": [0.25, 0.244937, 0.885578], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.90105575, 1.6233270706729999, 7.050544301825999]}, {"abc": [0.75, 0.255063, 0.385578], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.70316725, 1.690437429327, 3.069785801826]}, {"abc": [0.75, 0.755063, 0.114422], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.70316725, 5.004201929327, 0.910972698174]}, {"abc": [0.25, 0.864972, 0.916722], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.90105575, 5.732627014188, 7.298497787274]}, {"abc": [0.25, 0.364972, 0.583278], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.90105575, 2.418862514188, 4.643777712725999]}, {"abc": [0.75, 0.135028, 0.083278], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.70316725, 0.8949019858120001, 0.6630192127260001]}, {"abc": [0.75, 0.635028, 0.416722], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.70316725, 4.208666485812, 3.3177392872739997]}, {"abc": [0.75, 0.523787, 0.849543], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.70316725, 3.471413532323, 6.763651036731]}, {"abc": [0.75, 0.023787, 0.650457], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.70316725, 0.15764903232299998, 5.178624463268999]}, {"abc": [0.25, 0.476213, 0.150457], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.90105575, 3.156115467677, 1.197865963269]}, {"abc": [0.25, 0.976213, 0.349543], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.90105575, 6.469879967677, 2.782892536731]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.00655100\n_cell_length_b 6.00655100\n_cell_length_c 6.00655100\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 TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 216.70828076\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 Ti Ti0 1 0.50000000 0.50000000 0.00000000 1.0\n Ti Ti1 1 0.50000000 0.00000000 0.50000000 1.0\n Ti Ti2 1 0.00000000 0.50000000 0.50000000 1.0\n Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0\n S S4 1 0.14195900 0.85804100 0.35804100 1.0\n S S5 1 0.85804100 0.35804100 0.14195900 1.0\n S S6 1 0.35804100 0.14195900 0.85804100 1.0\n S S7 1 0.64195900 0.64195900 0.64195900 1.0\n S S8 1 0.85804100 0.14195900 0.64195900 1.0\n S S9 1 0.14195900 0.64195900 0.85804100 1.0\n S S10 1 0.64195900 0.85804100 0.14195900 1.0\n S S11 1 0.35804100 0.35804100 0.35804100 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1102845"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.432732583137729, "energy_above_hull": 0.32103733750000085, "formation_energy_per_atom": -1.2864765752777767, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006359, "volume": 216.7082807619581}, "record_id": "mp-1102845", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.006551, "alpha": 90.0, "b": 6.006551, "beta": 90.0, "c": 6.006551, "gamma": 90.0, "matrix": [[6.006551, 0.0, 0.0], [0.0, 6.006551, 0.0], [0.0, 0.0, 6.006551]], "pbc": [true, true, true], "volume": 216.7082807619581}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.0032755, 3.0032755, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [3.0032755, 0.0, 3.0032755]}, {"abc": [0.0, 0.5, 0.5], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 3.0032755, 3.0032755]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.141959, 0.858041, 0.358041], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.852683973409, 5.1538670265910005, 2.150591526591]}, {"abc": [0.858041, 0.358041, 0.141959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1538670265910005, 2.150591526591, 0.852683973409]}, {"abc": [0.358041, 0.141959, 0.858041], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.150591526591, 0.852683973409, 5.1538670265910005]}, {"abc": [0.641959, 0.641959, 0.641959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8559594734089995, 3.8559594734089995, 3.8559594734089995]}, {"abc": [0.858041, 0.141959, 0.641959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1538670265910005, 0.852683973409, 3.8559594734089995]}, {"abc": [0.141959, 0.641959, 0.858041], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.852683973409, 3.8559594734089995, 5.1538670265910005]}, {"abc": [0.641959, 0.858041, 0.141959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.8559594734089995, 5.1538670265910005, 0.852683973409]}, {"abc": [0.358041, 0.358041, 0.358041], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.150591526591, 2.150591526591, 2.150591526591]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.26012444\n_cell_length_b 7.26012444\n_cell_length_c 7.26012453\n_cell_angle_alpha 58.49836880\n_cell_angle_beta 58.49836880\n_cell_angle_gamma 58.49837154\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 261.29814028\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 Ti Ti0 1 0.37891600 0.37891600 0.37891600 1.0\n Ti Ti1 1 0.99167900 0.99167900 0.53421700 1.0\n Ti Ti2 1 0.53421700 0.99167900 0.99167900 1.0\n Ti Ti3 1 0.99167900 0.53421700 0.99167900 1.0\n S S4 1 0.75548300 0.75548300 0.75548300 1.0\n S S5 1 0.74669600 0.74669600 0.22815600 1.0\n S S6 1 0.22815600 0.74669600 0.74669600 1.0\n S S7 1 0.74669600 0.22815600 0.74669600 1.0\n S S8 1 0.24249100 0.24249100 0.24249100 1.0\n S S9 1 0.24581000 0.24581000 0.76736800 1.0\n S S10 1 0.76736800 0.24581000 0.24581000 1.0\n S S11 1 0.24581000 0.76736800 0.24581000 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1216778"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.7773064883870138, "density": 2.8469455450347723, "energy_above_hull": 0.1681566383333335, "formation_energy_per_atom": -1.4393572744444434, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001484, "volume": 261.2981402839747}, "record_id": "mp-1216778", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.260124443473472, "alpha": 58.49836880026912, "b": 7.260124443473472, "beta": 58.49836880026912, "c": 7.260124532612439, "gamma": 58.49837153835394, "matrix": [[6.33448, -3.547361, 0.0], [6.33448, 3.547361, 0.0], [4.347929, 0.0, 5.8142]], "pbc": [true, true, true], "volume": 261.2981402839747}, "properties": {}, "sites": [{"abc": [0.378916, 0.378916, 0.378916], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [6.447971512324, 0.0, 2.2030934072]}, {"abc": [0.991679, 0.991679, 0.534217], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [14.886279170433, 0.0, 3.1060444814]}, {"abc": [0.534217, 0.991679, 0.991679], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [13.977507576870998, 1.6227828577819998, 5.7658200418]}, {"abc": [0.991679, 0.534217, 0.991679], "label": "Ti", "properties": {"magmom": 0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [13.977507576870998, -1.6227828577819998, 5.7658200418]}, {"abc": [0.755483, 0.755483, 0.755483], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [12.855970352387, 0.0, 4.3925292586]}, {"abc": [0.746696, 0.746696, 0.228156], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [10.451867845084001, 0.0, 1.3265446152]}, {"abc": [0.228156, 0.746696, 0.746696], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.421761689544, 1.8394485729400003, 4.3414398832]}, {"abc": [0.746696, 0.228156, 0.746696], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.421761689544, -1.8394485729400003, 4.3414398832]}, {"abc": [0.242491, 0.242491, 0.242491], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.126442430499, 0.0, 1.4098911722]}, {"abc": [0.24581, 0.24581, 0.767368], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.450618638472, 0.0, 4.4616310256]}, {"abc": [0.767368, 0.24581, 0.24581], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.48672020493, -1.8501545084380002, 1.429188502]}, {"abc": [0.24581, 0.767368, 0.24581], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.48672020493, 1.8501545084380002, 1.429188502]}], "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_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10479000\n_cell_length_b 6.54411352\n_cell_length_c 8.90829554\n_cell_angle_alpha 111.05479480\n_cell_angle_beta 84.37851355\n_cell_angle_gamma 114.26620263\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti4 S8'\n_cell_volume 302.26813987\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 Ti Ti0 1 0.49977700 0.16894100 0.62706300 1.0\n Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0\n Ti Ti2 1 0.50022300 0.83105900 0.37293700 1.0\n Ti Ti3 1 0.00000000 0.50000000 0.50000000 1.0\n S S4 1 0.86762200 0.29760100 0.78333300 1.0\n S S5 1 0.62468800 0.51845200 0.38716100 1.0\n S S6 1 0.25051300 0.98745800 0.85079200 1.0\n S S7 1 0.21213000 0.90582900 0.49690300 1.0\n S S8 1 0.78787000 0.09417100 0.50309700 1.0\n S S9 1 0.74948700 0.01254200 0.14920800 1.0\n S S10 1 0.37531200 0.48154800 0.61283900 1.0\n S S11 1 0.13237800 0.70239900 0.21666700 1.0\n", "composition": {"S": 8.0, "Ti": 4.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS2", "identifiers": {"materials_project_id": "mp-1386900"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.4610651216388617, "energy_above_hull": 1.3837119141666676, "formation_energy_per_atom": -0.22380199861110958, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 0.6088039, "volume": 302.2681398661881}, "record_id": "mp-1386900", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.10479, "alpha": 111.05479480375249, "b": 6.544113520399841, "beta": 84.37851354572419, "c": 8.908295539828368, "gamma": 114.26620262732322, "matrix": [[-6.10479, 0.0, 0.0], [2.689478, 5.965914, 0.0], [-0.872622, -3.117189, -8.299361]], "pbc": [true, true, true], "volume": 302.2681398661881}, "properties": {}, "sites": [{"abc": [0.499777, 0.168941, 0.627063], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-3.143859498218, -0.9467864088330002, -5.204222206743]}, {"abc": [0.0, 0.0, 0.0], "label": "Ti", "properties": {"magmom": -0.442}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.500223, 0.831059, 0.372937], "label": "Ti", "properties": {"magmom": 0.003}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [-1.1440745017820007, 3.7955114088329998, -3.095138793257]}, {"abc": [0.0, 0.5, 0.5], "label": "Ti", "properties": {"magmom": -0.142}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.9084279999999999, 1.4243624999999998, -4.1496805]}, {"abc": [0.867622, 0.297601, 0.783333], "label": "S", "properties": {"magmom": 0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-5.179812376228001, -0.666335038623, -6.501163350212999]}, {"abc": [0.624688, 0.518452, 0.387161], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.7570690136060003, 1.8861860346989998, -3.2131889041209996]}, {"abc": [0.250513, 0.987458, 0.850792], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.3839974930299995, 3.2390100429239994, -7.061029943912]}, {"abc": [0.21213, 0.905829, 0.496903], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.7075895748959997, 3.8551573470389995, -4.123977378983]}, {"abc": [0.78787, 0.094171, 0.503097], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.9955235748960005, -1.006432347039, -4.175383621017]}, {"abc": [0.749487, 0.012542, 0.149208], "label": "S", "properties": {"magmom": 0.022}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.671931493030001, -0.390285042924, -1.2383310560879999]}, {"abc": [0.375312, 0.481548, 0.612839], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.530864986394, 0.9625389653009997, -5.086172095879]}, {"abc": [0.132378, 0.702399, 0.216667], "label": "S", "properties": {"magmom": 0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8918783762279996, 3.515060038623, -1.7981976497869998]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.41651673\n_cell_length_b 5.03315591\n_cell_length_c 8.97319508\n_cell_angle_alpha 83.16889570\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 153.20644285\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 Ti Ti0 1 0.25000000 0.71869031 0.64942458 1.0\n Ti Ti1 1 0.75000000 0.28130969 0.35057542 1.0\n S S2 1 0.25000000 0.11700772 0.18099896 1.0\n S S3 1 0.75000000 0.88299228 0.81900104 1.0\n S S4 1 0.75000000 0.76053359 0.45121338 1.0\n S S5 1 0.25000000 0.23946641 0.54878662 1.0\n S S6 1 0.75000000 0.48080154 0.81751569 1.0\n S S7 1 0.25000000 0.51919846 0.18248431 1.0\n", "composition": {"S": 6.0, "Ti": 2.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS3", "identifiers": {"materials_project_id": "mp-9920"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.22610000000000063, "density": 3.1228527324174915, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.3417422552083327, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 153.2064428549375}, "record_id": "mp-9920", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.41651673, "alpha": 83.16889570160917, "b": 5.033155907201254, "beta": 90.0, "c": 8.973195080437202, "gamma": 90.0, "matrix": [[3.41651673, 0.0, 0.0], [0.0, 5.03311235, -0.0209394], [0.0, 1.10435565, 8.90497774]], "pbc": [true, true, true], "volume": 153.2064428549375}, "properties": {}, "sites": [{"abc": [0.25, 0.71869031, 0.64942458], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.8541291825, 4.334444779258206, 5.768062484831636]}, {"abc": [0.75, 0.28130969, 0.35057542], "label": "Ti", "properties": {}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [2.5623875475, 1.8030232207417944, 3.1159758551683647]}, {"abc": [0.25, 0.11700772, 0.18099896], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8541291825, 0.7888002246974659, 1.6093416383109822]}, {"abc": [0.75, 0.88299228, 0.81900104], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.5623875475, 5.348667775302533, 7.274696701689017]}, {"abc": [0.75, 0.76053359, 0.45121338], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.5623875475, 4.326151049977433, 4.002119987835715]}, {"abc": [0.25, 0.23946641, 0.54878662], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8541291825, 1.8113169500225665, 4.881918352164284]}, {"abc": [0.75, 0.48080154, 0.81751569], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.5623875475, 3.3227562400881676, 7.269891325784065]}, {"abc": [0.25, 0.51919846, 0.18248431], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8541291825, 2.8147117599118325, 1.6141470142159355]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2yb", "number": 11, "point_group": "2/m", "symbol": "P2_1/m", "symprec": 0.1, "version": "2.7.0"}}} | |
| {"cif": "# generated using pymatgen\ndata_TiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.01607677\n_cell_length_b 7.01607677\n_cell_length_c 7.01607617\n_cell_angle_alpha 117.96758600\n_cell_angle_beta 117.96758600\n_cell_angle_gamma 117.96757968\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti1 S3'\n_cell_volume 126.38302320\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 Ti Ti0 1 0.99990300 0.99990300 0.99990300 1.0\n S S1 1 0.67726900 0.41141400 0.41141400 1.0\n S S2 1 0.41141400 0.67726900 0.41141400 1.0\n S S3 1 0.41141400 0.41141400 0.67726900 1.0\n", "composition": {"S": 3.0, "Ti": 1.0}, "description": "", "elements": ["S", "Ti"], "formula": "TiS3", "identifiers": {"materials_project_id": "mp-559374"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 1.892822099731833, "energy_above_hull": 0.5417977662500002, "formation_energy_per_atom": -0.7999444889583325, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 4e-07, "volume": 126.38302320151729}, "record_id": "mp-559374", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.016076771283577, "alpha": 117.96758600199625, "b": 7.016076771283577, "beta": 117.96758600199625, "c": 7.016076168576635, "gamma": 117.96757968451409, "matrix": [[3.615248, -6.012929, 0.0], [3.615248, 6.012929, 0.0], [-6.385537, 0.0, 2.90693]], "pbc": [true, true, true], "volume": 126.38302320151729}, "properties": {}, "sites": [{"abc": [0.999903, 0.999903, 0.999903], "label": "Ti", "properties": {"magmom": -0.0}, "species": [{"element": "Ti", "occu": 1.0}], "xyz": [0.8448770389769997, 0.0, 2.9066480277899998]}, {"abc": [0.677269, 0.411414, 0.411414], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3087597190659999, -1.5985672392949999, 1.19595169902]}, {"abc": [0.411414, 0.677269, 0.411414], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.3087597190659999, 1.5985672392949999, 1.19595169902]}, {"abc": [0.411414, 0.411414, 0.677269], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.3499989771090006, 0.0, 1.96877357417]}], "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"}}} | |
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