raw/materials_project/materials_project-part-149.jsonl

{"cif": "# generated using pymatgen\ndata_Cu11S16\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.94236571\n_cell_length_b   5.94236571\n_cell_length_c   23.34192003\n_cell_angle_alpha   81.04027067\n_cell_angle_beta   81.04027067\n_cell_angle_gamma   36.97118070\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu11S16\n_chemical_formula_sum   'Cu11 S16'\n_cell_volume   488.98139811\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  Cu  Cu0  1  0.07491100  0.07491100  0.07091500  1.0\n  Cu  Cu1  1  0.79495400  0.79495400  0.26155700  1.0\n  Cu  Cu2  1  0.56459400  0.56459400  0.20373200  1.0\n  Cu  Cu3  1  0.03764500  0.03764500  0.34147500  1.0\n  Cu  Cu4  1  0.57587300  0.57587300  0.44399500  1.0\n  Cu  Cu5  1  0.29550300  0.29550300  0.63321400  1.0\n  Cu  Cu6  1  0.06645800  0.06645800  0.57655700  1.0\n  Cu  Cu7  1  0.53937700  0.53937700  0.71334000  1.0\n  Cu  Cu8  1  0.30204800  0.30204800  0.89644200  1.0\n  Cu  Cu9  1  0.06531800  0.06531800  0.82274300  1.0\n  Cu  Cu10  1  0.53985100  0.53985100  0.96996100  1.0\n  S  S11  1  0.94154800  0.94154800  0.00646400  1.0\n  S  S12  1  0.51076300  0.51076300  0.11521600  1.0\n  S  S13  1  0.26219100  0.26219100  0.10603400  1.0\n  S  S14  1  0.99914300  0.99914300  0.24811200  1.0\n  S  S15  1  0.76033100  0.76033100  0.15556900  1.0\n  S  S16  1  0.44661400  0.44661400  0.37872100  1.0\n  S  S17  1  0.23661500  0.23661500  0.30885000  1.0\n  S  S18  1  0.01056200  0.01056200  0.48855200  1.0\n  S  S19  1  0.76258900  0.76258900  0.47861700  1.0\n  S  S20  1  0.49890100  0.49890100  0.62122600  1.0\n  S  S21  1  0.26084000  0.26084000  0.52870500  1.0\n  S  S22  1  0.94085800  0.94085800  0.75650100  1.0\n  S  S23  1  0.73661000  0.73661000  0.67967000  1.0\n  S  S24  1  0.51171700  0.51171700  0.87603500  1.0\n  S  S25  1  0.26389600  0.26389600  0.80740600  1.0\n  S  S26  1  0.74279500  0.74279500  0.94851200  1.0\n", "composition": {"Cu": 11.0, "S": 16.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu11S16", "identifiers": {"materials_project_id": "mp-675278"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.116004707185664, "energy_above_hull": 0.2372650429629637, "formation_energy_per_atom": 0.01092136897762396, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.3785355, "volume": 488.98139810543796}, "record_id": "mp-675278", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.9423657121325855, "alpha": 81.04027066536453, "b": 5.9423657121325855, "beta": 81.04027066536453, "c": 23.34192002648679, "gamma": 36.97118070109285, "matrix": [[1.884123, 5.63576, 0.0], [-1.884123, 5.63576, 0.0], [0.0, 3.833048, 23.025051]], "pbc": [true, true, true], "volume": 488.98139810543796}, "properties": {}, "sites": [{"abc": [0.074911, 0.074911, 0.070915], "label": "Cu", "properties": {"magmom": 0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.11618143364, 1.6328214916650001]}, {"abc": [0.794954, 0.794954, 0.261557], "label": "Cu", "properties": {"magmom": 0.022}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 9.962900445816002, 6.022363264407]}, {"abc": [0.564594, 0.564594, 0.203732], "label": "Cu", "properties": {"magmom": 0.009}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 7.144747098016, 4.690939690332]}, {"abc": [0.037645, 0.037645, 0.341475], "label": "Cu", "properties": {"magmom": 0.03}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 1.7332064361999997, 7.862479290225]}, {"abc": [0.575873, 0.575873, 0.443995], "label": "Cu", "properties": {"magmom": 0.007}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.19281818372, 10.223007518745]}, {"abc": [0.295503, 0.295503, 0.633214], "label": "Cu", "properties": {"magmom": 0.009}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 5.757907630832001, 14.579784643914001]}, {"abc": [0.066458, 0.066458, 0.576557], "label": "Cu", "properties": {"magmom": 0.014}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 2.959053331896, 13.275254329407]}, {"abc": [0.539377, 0.539377, 0.71334], "label": "Cu", "properties": {"magmom": 0.008}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 8.813865103360001, 16.42468988034]}, {"abc": [0.302048, 0.302048, 0.896442], "label": "Cu", "properties": {"magmom": 0.004}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 6.840645288176, 20.640622768542]}, {"abc": [0.065318, 0.065318, 0.822743], "label": "Cu", "properties": {"magmom": 0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.8898465540239995, 18.943699534893]}, {"abc": [0.539851, 0.539851, 0.969961], "label": "Cu", "properties": {"magmom": 0.005}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 9.802848414648, 22.333401493011]}, {"abc": [0.941548, 0.941548, 0.006464], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 10.637453935232003, 0.148833929664]}, {"abc": [0.510763, 0.510763, 0.115216], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.198703828128, 2.6528542760160003]}, {"abc": [0.262191, 0.262191, 0.106034], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.361724511952, 2.441438257734]}, {"abc": [0.999143, 0.999143, 0.248112], "label": "S", "properties": {"magmom": 0.023}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 12.212885512736001, 5.712791453712001]}, {"abc": [0.760331, 0.760331, 0.155569], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 9.166389517432, 3.5819841590190005]}, {"abc": [0.446614, 0.446614, 0.378721], "label": "S", "properties": {"magmom": 0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.485674404888, 8.720070339771]}, {"abc": [0.236615, 0.236615, 0.30885], "label": "S", "properties": {"magmom": 0.032}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 3.8508475796, 7.111287001350001]}, {"abc": [0.010562, 0.010562, 0.488552], "label": "S", "properties": {"magmom": 0.024}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.9916930607359997, 11.248934716152]}, {"abc": [0.762589, 0.762589, 0.478617], "label": "S", "properties": {"magmom": 0.013}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 10.430099099896, 11.020180834467]}, {"abc": [0.498901, 0.498901, 0.621226], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 8.004561676368, 14.303760332526]}, {"abc": [0.26084, 0.26084, 0.528705], "label": "S", "properties": {"magmom": 0.011}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 4.9666149196400005, 12.173459588955]}, {"abc": [0.940858, 0.940858, 0.756501], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 13.504604409208, 17.418474106551]}, {"abc": [0.73661, 0.73661, 0.67967], "label": "S", "properties": {"magmom": 0.009}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 10.90792208136, 15.649436413170001]}, {"abc": [0.511717, 0.511717, 0.876035], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 9.12571260452, 20.170750552785]}, {"abc": [0.263896, 0.263896, 0.807406], "label": "S", "properties": {"magmom": 0.006}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.069334995408, 18.590564327706]}, {"abc": [0.742795, 0.742795, 0.948512], "label": "S", "properties": {"magmom": 0.005}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 12.008120722976, 21.839537174112003]}], "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_Cu11S20\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.70194799\n_cell_length_b   3.70194800\n_cell_length_c   69.68520424\n_cell_angle_alpha   57.91081525\n_cell_angle_beta   57.91081533\n_cell_angle_gamma   60.00000516\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu11S20\n_chemical_formula_sum   'Cu11 S20'\n_cell_volume   653.16753201\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  Cu  Cu0  1  0.73909700  0.73909700  0.08913500  1.0\n  Cu  Cu1  1  0.77909000  0.77909000  0.48313600  1.0\n  Cu  Cu2  1  0.83523800  0.83523800  0.57471400  1.0\n  Cu  Cu3  1  0.79354900  0.79354900  0.63096800  1.0\n  Cu  Cu4  1  0.76968400  0.76968400  0.68454700  1.0\n  Cu  Cu5  1  0.75500100  0.75500100  0.73675000  1.0\n  Cu  Cu6  1  0.74406800  0.74406800  0.78839000  1.0\n  Cu  Cu7  1  0.73437900  0.73437900  0.83984300  1.0\n  Cu  Cu8  1  0.72300400  0.72300400  0.89154900  1.0\n  Cu  Cu9  1  0.70418700  0.70418700  0.94437200  1.0\n  Cu  Cu10  1  0.67994300  0.67994300  0.99800900  1.0\n  S  S11  1  0.89971700  0.89971700  0.01504200  1.0\n  S  S12  1  0.99980000  0.99980000  0.05003000  1.0\n  S  S13  1  0.98995600  0.98995600  0.10150700  1.0\n  S  S14  1  0.87060000  0.87060000  0.16941000  1.0\n  S  S15  1  0.86808400  0.86808400  0.26978700  1.0\n  S  S16  1  0.11398100  0.11398100  0.18290300  1.0\n  S  S17  1  0.80305500  0.80305500  0.37954200  1.0\n  S  S18  1  0.10930500  0.10930500  0.28360400  1.0\n  S  S19  1  0.98203000  0.98203000  0.40269500  1.0\n  S  S20  1  0.03518700  0.03518700  0.49472200  1.0\n  S  S21  1  0.15098700  0.15098700  0.42735200  1.0\n  S  S22  1  0.09255900  0.09255900  0.53611600  1.0\n  S  S23  1  0.02556000  0.02556000  0.69616600  1.0\n  S  S24  1  0.06974100  0.06974100  0.58953900  1.0\n  S  S25  1  0.04435400  0.04435400  0.64334700  1.0\n  S  S26  1  0.01364900  0.01364900  0.74795300  1.0\n  S  S27  1  0.00413300  0.00413300  0.79938000  1.0\n  S  S28  1  0.99273700  0.99273700  0.85109000  1.0\n  S  S29  1  0.97615900  0.97615900  0.90357600  1.0\n  S  S30  1  0.95116400  0.95116400  0.95732500  1.0\n", "composition": {"Cu": 11.0, "S": 20.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu11S20", "identifiers": {"materials_project_id": "mp-684964"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.40744199339405, "energy_above_hull": 0.28103046053763414, "formation_energy_per_atom": 0.08389242190524314, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.2306818, "volume": 653.167532014538}, "record_id": "mp-684964", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7019479900502383, "alpha": 57.91081524599246, "b": 3.7019479967525206, "beta": 57.91081533045336, "c": 69.68520424018331, "gamma": 60.000005159683155, "matrix": [[3.205981, 0.0, 1.850974], [1.06866, 3.022628, 1.850974], [2.554195, 1.806089, 69.614954]], "pbc": [true, true, true], "volume": 653.167532014538}, "properties": {}, "sites": [{"abc": [0.739097, 0.739097, 0.089135], "label": "Cu", "properties": {"magmom": 0.047}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.387042510502, 2.395001029931, 8.941227585746]}, {"abc": [0.77909, 0.77909, 0.483136], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.56435361221, 3.2274858636239996, 36.517641083064]}, {"abc": [0.835238, 0.835238, 0.574714], "label": "Cu", "properties": {"magmom": -0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.038274224788, 3.56259839901, 43.100696316779995]}, {"abc": [0.793549, 0.793549, 0.630968], "label": "Cu", "properties": {"magmom": -0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.003752401668999, 3.538187790924, 46.862485428923996]}, {"abc": [0.769684, 0.769684, 0.684547], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.038589308109, 3.562821216235, 50.50403806027]}, {"abc": [0.755001, 0.755001, 0.73675], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.109161395891, 3.6127232333780004, 54.083791801448]}, {"abc": [0.744068, 0.744068, 0.78839], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.194325375638, 3.6729432774140003, 57.638234628524]}, {"abc": [0.734379, 0.734379, 0.839843], "label": "Cu", "properties": {"magmom": 0.002}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.284329374324, 3.736585732039, 61.184264682514]}, {"abc": [0.723004, 0.723004, 0.891549], "label": "Cu", "properties": {"magmom": 0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.367772539619001, 3.7955889763729997, 64.741665835538]}, {"abc": [0.704187, 0.704187, 0.944372], "label": "Cu", "properties": {"magmom": 0.003}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.422256862407, 3.834115224544, 68.349276995164]}, {"abc": [0.679943, 0.679943, 0.998009], "label": "Cu", "properties": {"magmom": 0.004}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.455621823217999, 3.857707827005, 71.99346425555]}, {"abc": [0.899717, 0.899717, 0.015042], "label": "S", "properties": {"magmom": 0.019}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.884387377787, 2.746676987014, 4.377853686783999]}, {"abc": [0.9998, 0.9998, 0.05003], "label": "S", "properties": {"magmom": 0.091}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.40157244765, 3.11238210707, 7.18404375902]}, {"abc": [0.989956, 0.989956, 0.101507], "label": "S", "properties": {"magmom": 0.068}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.490975177660999, 3.175599400491, 10.731170769965999]}, {"abc": [0.8706, 0.8706, 0.16941], "label": "S", "properties": {"magmom": 0.019}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.15420862955, 2.9374694742900003, 15.01638528594]}, {"abc": [0.868084, 0.868084, 0.269787], "label": "S", "properties": {"magmom": -0.045}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.3998360643089995, 3.111154337795, 21.99481142243]}, {"abc": [0.113981, 0.113981, 0.182903], "label": "S", "properties": {"magmom": 0.017}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.954397783906, 0.674861258435, 13.15473566645]}, {"abc": [0.803055, 0.803055, 0.379542], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.4021961069449995, 3.1128231597780003, 29.394666722207997]}, {"abc": [0.109305, 0.109305, 0.283604], "label": "S", "properties": {"magmom": -0.046}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.191619553285, 0.8426024182960001, 20.147720840356]}, {"abc": [0.98203, 0.98203, 0.402695], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.226387256755, 3.695614384695, 31.669017895470002]}, {"abc": [0.035187, 0.035187, 0.494722], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.4140282516570002, 0.999869173694, 34.57030971706399]}, {"abc": [0.150987, 0.150987, 0.427352], "label": "S", "properties": {"magmom": 0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.736955562307, 1.228213280164, 30.309035844484]}, {"abc": [0.092559, 0.092559, 0.536116], "label": "S", "properties": {"magmom": -0.019}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.765001302939, 1.248044635376, 37.664339283596]}, {"abc": [0.02556, 0.02556, 0.696166], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8874035403299998, 1.3345961264539998, 48.55818585724399]}, {"abc": [0.069741, 0.069741, 0.589539], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8039153040859999, 1.2755610023190003, 41.298907921674]}, {"abc": [0.044354, 0.044354, 0.643347], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.832831117579, 1.296007582195, 44.95076801263]}, {"abc": [0.013649, 0.013649, 0.747953], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.968762387844, 1.3921255353889999, 52.119241577413995]}, {"abc": [0.004133, 0.004133, 0.79938], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0594394903530002, 1.456243946344, 55.66410207960399]}, {"abc": [0.992737, 0.992737, 0.85109], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.417444104967, 4.537818939846, 62.923651951536]}, {"abc": [0.976159, 0.976159, 0.903576], "label": "S", "properties": {"magmom": 0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.480638585238999, 4.582504200116, 66.51609153323601]}, {"abc": [0.951164, 0.951164, 0.957325], "label": "S", "properties": {"magmom": 0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.511079360499, 4.604029090917001, 70.165295505522]}], "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_Cu18S11\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.83947600\n_cell_length_b   3.85277390\n_cell_length_c   35.09439750\n_cell_angle_alpha   92.75187463\n_cell_angle_beta   88.84361584\n_cell_angle_gamma   119.57706128\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu18S11\n_chemical_formula_sum   'Cu18 S11'\n_cell_volume   450.96660617\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  Cu  Cu0  1  0.03229400  0.06084700  0.08075200  1.0\n  Cu  Cu1  1  0.31877200  0.72419000  0.15252000  1.0\n  Cu  Cu2  1  0.58310000  0.90763700  0.21707900  1.0\n  Cu  Cu3  1  0.82924000  0.54616900  0.25649200  1.0\n  Cu  Cu4  1  0.07807300  0.14179200  0.33594900  1.0\n  Cu  Cu5  1  0.19265400  0.38005000  0.40237200  1.0\n  Cu  Cu6  1  0.52020500  0.03995000  0.43903000  1.0\n  Cu  Cu7  1  0.85055500  0.69658500  0.52441100  1.0\n  Cu  Cu8  1  0.88118100  0.76699900  0.65274000  1.0\n  Cu  Cu9  1  0.24240000  0.49117800  0.74513500  1.0\n  Cu  Cu10  1  0.20693300  0.40731900  0.60432700  1.0\n  Cu  Cu11  1  0.56717900  0.13118700  0.69665700  1.0\n  Cu  Cu12  1  0.60931900  0.22507200  0.83726900  1.0\n  Cu  Cu13  1  0.99516900  0.98603000  0.93133100  1.0\n  Cu  Cu14  1  0.93777300  0.86852000  0.79111500  1.0\n  Cu  Cu15  1  0.32272100  0.63113800  0.88565400  1.0\n  Cu  Cu16  1  0.33529500  0.67298800  0.96598100  1.0\n  Cu  Cu17  1  0.67756000  0.36688600  0.99951900  1.0\n  S  S18  1  0.01244800  0.03530500  0.00390300  1.0\n  S  S19  1  0.36538900  0.72941600  0.08993500  1.0\n  S  S20  1  0.71109400  0.45479400  0.18391900  1.0\n  S  S21  1  0.48330200  0.95866000  0.36841000  1.0\n  S  S22  1  0.14022400  0.20591600  0.27392600  1.0\n  S  S23  1  0.85203600  0.70471200  0.45816100  1.0\n  S  S24  1  0.54744300  0.09415800  0.63056600  1.0\n  S  S25  1  0.18589600  0.37158600  0.54127000  1.0\n  S  S26  1  0.90885600  0.81975100  0.72270900  1.0\n  S  S27  1  0.64922700  0.29721400  0.90242600  1.0\n  S  S28  1  0.27384500  0.54832000  0.81298800  1.0\n", "composition": {"Cu": 18.0, "S": 11.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu18S11", "identifiers": {"materials_project_id": "mp-684898"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.510536890828726, "energy_above_hull": 0.07795717142720449, "formation_energy_per_atom": -0.15873355664152103, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.001192, "volume": 450.9666061676641}, "record_id": "mp-684898", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.839476, "alpha": 92.7518746338808, "b": 3.8527739018097074, "beta": 88.8436158352628, "c": 35.09439750089933, "gamma": 119.57706128113925, "matrix": [[-3.839476, 0.0, 0.0], [1.901705, 3.350729, 0.0], [-0.708252, -1.535395, -35.05364]], "pbc": [true, true, true], "volume": 450.9666061676641}, "properties": {}, "sites": [{"abc": [0.032294, 0.060847, 0.080752], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.065471759313, 0.07989559042299998, -2.83065153728]}, {"abc": [0.318772, 0.72419, 0.15252], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.045255705438000074, 2.19238598911, -5.3463811728]}, {"abc": [0.5831, 0.907637, 0.217079], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.6664872704229996, 2.7079436061679996, -7.60940911756]}, {"abc": [0.82924, 0.546169, 0.256492], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.3268557320789998, 1.436247772861, -8.99097823088]}, {"abc": [0.078073, 0.141792, 0.335949], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.26804940553600004, -0.04070784848700004, -11.77623530436]}, {"abc": [0.192654, 0.38005, 0.402372], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.30192819779799995, 0.6556445995099999, -14.10460323408]}, {"abc": [0.520205, 0.03995, 0.43903], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.23228537339, -0.5402228433, -15.3895995692]}, {"abc": [0.850555, 0.696585, 0.524411], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.3124014713269996, 1.5288895331199999, -18.38251440604]}, {"abc": [0.881181, 0.766999, 0.65274], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.3869718783409994, 1.567792059971, -22.8809129736]}, {"abc": [0.2424, 0.491178, 0.745135], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.52435667793, 0.5017278154369997, -26.119694041400003]}, {"abc": [0.206933, 0.407319, 0.604327], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.4479295146169999, 0.4369349313859998, -21.183861100279998]}, {"abc": [0.567179, 0.131187, 0.696657], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.4215998979329996, -0.630071589192, -24.42036368148]}, {"abc": [0.609319, 0.225072, 0.837269], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.504442572872, -0.5313833587670002, -29.349326109160003]}, {"abc": [0.995169, 0.98603, 0.931331], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.605406353706, 1.8739583551249994, -32.64654159484]}, {"abc": [0.937773, 0.86852, 0.791115], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.509196881328, 1.6955011356549998, -27.7314604086]}, {"abc": [0.322721, 0.631138, 0.885654], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.666107460714, 0.7549436762719997, -31.045396480560004]}, {"abc": [0.335295, 0.672988, 0.965981], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.6916904360919998, 0.771838010757, -33.86115022084]}, {"abc": [0.67756, 0.366886, 0.999519], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.611677748718, -0.30532091511100035, -35.03677919916]}, {"abc": [0.012448, 0.035305, 0.003903], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.016581590221, 0.11230484066, -0.13681435692]}, {"abc": [0.365389, 0.729416, 0.089935], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.07946488550400017, 2.3059895949389997, -3.1525491134]}, {"abc": [0.711094, 0.454794, 0.183919], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.995605322562, 1.241503131821, -6.44703041516]}, {"abc": [0.483302, 0.95866, 0.36841], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.2934650337720002, 2.6465549911899995, -12.914111512400002]}, {"abc": [0.140224, 0.205916, 0.273926], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.34080383319599994, 0.2693841019939999, -9.60210339064]}, {"abc": [0.852036, 0.704712, 0.458161], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.2557108837479998, 1.657840826453, -16.06021075604]}, {"abc": [0.547443, 0.094158, 0.630566], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.36943315111, -0.6526699423879999, -22.10363356024]}, {"abc": [0.185896, 0.371586, 0.54127], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.390451836406, 0.4140207345439999, -18.9734837228]}, {"abc": [0.908856, 0.819751, 0.722709], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.4424663186689997, 1.6371196634239997, -25.333581110760004]}, {"abc": [0.649227, 0.297214, 0.902426], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.566623154534, -0.38969679926400025, -31.63331613064]}, {"abc": [0.273845, 0.54832, 0.812988], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.5844787965959999, 0.5890140150199998, -28.49818867632]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.92653284\n_cell_length_b   3.92653284\n_cell_length_c   3.92653284\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu2 S1'\n_cell_volume   42.80679427\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  Cu  Cu0  1  0.25000000  0.25000000  0.25000000  1.0\n  Cu  Cu1  1  0.75000000  0.75000000  0.75000000  1.0\n  S  S2  1  0.00000000  0.00000000  0.00000000  1.0\n", "composition": {"Cu": 2.0, "S": 1.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-12087"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.173936196234057, "energy_above_hull": 0.09426421770833393, "formation_energy_per_atom": -0.11781005802083182, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 42.80679427061594}, "record_id": "mp-12087", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.926532843230526, "alpha": 59.99999999999999, "b": 3.926532843230526, "beta": 59.99999999999999, "c": 3.926532843230526, "gamma": 59.99999999999999, "matrix": [[-2.776478, -2.776478, 0.0], [-2.776478, 0.0, -2.776478], [0.0, -2.776478, -2.776478]], "pbc": [true, true, true], "volume": 42.80679427061594}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.388239, -1.388239, -1.388239]}, {"abc": [0.75, 0.75, 0.75], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-4.164717, -4.164717, -4.164717]}, {"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]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.24894225\n_cell_length_b   4.24894225\n_cell_length_c   5.36505900\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000389\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   83.88161311\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  Cu  Cu0  1  0.00000000  0.00000000  0.25000000  1.0\n  Cu  Cu1  1  0.66666700  0.33333300  0.25000000  1.0\n  Cu  Cu2  1  0.33333300  0.66666700  0.75000000  1.0\n  Cu  Cu3  1  0.00000000  0.00000000  0.75000000  1.0\n  S  S4  1  0.33333300  0.66666700  0.25000000  1.0\n  S  S5  1  0.66666700  0.33333300  0.75000000  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-553942"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.301414738965613, "energy_above_hull": 0.23845627437500028, "formation_energy_per_atom": 0.026381998645833942, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0016662, "volume": 83.88161311073563}, "record_id": "mp-553942", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.248942250102371, "alpha": 90.0, "b": 4.248942250102371, "beta": 90.0, "c": 5.365059, "gamma": 120.00000389429616, "matrix": [[2.124471, -3.679692, 0.0], [2.124471, 3.679692, 0.0], [0.0, 0.0, 5.365059]], "pbc": [true, true, true], "volume": 83.88161311073563}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.25], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 1.34126475]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.124471, -1.226566453128, 1.34126475]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.124471, 1.226566453128, 4.02379425]}, {"abc": [0.0, 0.0, 0.75], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 4.02379425]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.124471, 1.226566453128, 1.34126475]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.124471, -1.226566453128, 4.02379425]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.91582681\n_cell_length_b   13.35222503\n_cell_length_c   15.13403569\n_cell_angle_alpha   116.19370673\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu96 S48'\n_cell_volume   2160.59599453\n_cell_formula_units_Z   48\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  Cu  Cu0  1  0.46178169  0.64452677  0.82759490  1.0\n  Cu  Cu1  1  0.39843839  0.95689163  0.13829254  1.0\n  Cu  Cu2  1  0.29664715  0.75584228  0.02325030  1.0\n  Cu  Cu3  1  0.03821831  0.14452677  0.82759490  1.0\n  Cu  Cu4  1  0.54710214  0.32541389  0.68672350  1.0\n  Cu  Cu5  1  0.58691310  0.71619625  0.99737432  1.0\n  Cu  Cu6  1  0.85512485  0.56120316  0.05510326  1.0\n  Cu  Cu7  1  0.65959926  0.99330256  0.55283092  1.0\n  Cu  Cu8  1  0.42079075  0.72200716  0.50273758  1.0\n  Cu  Cu9  1  0.74942237  0.92486100  0.14080409  1.0\n  Cu  Cu10  1  0.29142090  0.56935787  0.20737173  1.0\n  Cu  Cu11  1  0.73608218  0.21396171  0.63933690  1.0\n  Cu  Cu12  1  0.25010440  0.85185352  0.77077290  1.0\n  Cu  Cu13  1  0.39914943  0.94701686  0.60964938  1.0\n  Cu  Cu14  1  0.57722286  0.84227120  0.89904362  1.0\n  Cu  Cu15  1  0.87046133  0.06097285  0.07106582  1.0\n  Cu  Cu16  1  0.64487515  0.06120316  0.05510326  1.0\n  Cu  Cu17  1  0.69727141  0.36353980  0.29059348  1.0\n  Cu  Cu18  1  0.08691310  0.78380375  0.00262568  1.0\n  Cu  Cu19  1  0.79042267  0.23278698  0.47701984  1.0\n  Cu  Cu20  1  0.26380870  0.91462264  0.26483095  1.0\n  Cu  Cu21  1  0.93438388  0.06535035  0.38834248  1.0\n  Cu  Cu22  1  0.95817608  0.32600394  0.69964281  1.0\n  Cu  Cu23  1  0.41260962  0.68959475  0.13138851  1.0\n  Cu  Cu24  1  0.57920925  0.27799284  0.49726242  1.0\n  Cu  Cu25  1  0.76391782  0.71396171  0.63933690  1.0\n  Cu  Cu26  1  0.14487515  0.43879684  0.94489674  1.0\n  Cu  Cu27  1  0.20957733  0.76721302  0.52298016  1.0\n  Cu  Cu28  1  0.15959926  0.50669744  0.44716908  1.0\n  Cu  Cu29  1  0.39010105  0.16371467  0.62244421  1.0\n  Cu  Cu30  1  0.75010440  0.64814648  0.22922710  1.0\n  Cu  Cu31  1  0.79142090  0.93064213  0.79262827  1.0\n  Cu  Cu32  1  0.42277714  0.15772880  0.10095638  1.0\n  Cu  Cu33  1  0.74989560  0.14814648  0.22922710  1.0\n  Cu  Cu34  1  0.26391782  0.78603829  0.36066310  1.0\n  Cu  Cu35  1  0.23619130  0.41462264  0.26483095  1.0\n  Cu  Cu36  1  0.56561612  0.56535035  0.38834248  1.0\n  Cu  Cu37  1  0.24942237  0.57513900  0.85919591  1.0\n  Cu  Cu38  1  0.37560145  0.48455888  0.42063571  1.0\n  Cu  Cu39  1  0.08739038  0.18959475  0.13138851  1.0\n  Cu  Cu40  1  0.87560145  0.01544112  0.57936429  1.0\n  Cu  Cu41  1  0.53821831  0.35547323  0.17240510  1.0\n  Cu  Cu42  1  0.76380870  0.58537736  0.73516905  1.0\n  Cu  Cu43  1  0.75057763  0.42486100  0.14080409  1.0\n  Cu  Cu44  1  0.43874465  0.11838208  0.78192087  1.0\n  Cu  Cu45  1  0.23608218  0.28603829  0.36066310  1.0\n  Cu  Cu46  1  0.45289786  0.67458611  0.31327650  1.0\n  Cu  Cu47  1  0.79664715  0.74415772  0.97674970  1.0\n  Cu  Cu48  1  0.92277714  0.34227120  0.89904362  1.0\n  Cu  Cu49  1  0.62953867  0.56097285  0.07106582  1.0\n  Cu  Cu50  1  0.41308690  0.28380375  0.00262568  1.0\n  Cu  Cu51  1  0.62439855  0.51544112  0.57936429  1.0\n  Cu  Cu52  1  0.56125535  0.88161792  0.21807913  1.0\n  Cu  Cu53  1  0.07920925  0.22200716  0.50273758  1.0\n  Cu  Cu54  1  0.73619130  0.08537736  0.73516905  1.0\n  Cu  Cu55  1  0.58739038  0.31040525  0.86861149  1.0\n  Cu  Cu56  1  0.04182392  0.67399606  0.30035719  1.0\n  Cu  Cu57  1  0.04710214  0.17458611  0.31327650  1.0\n  Cu  Cu58  1  0.10989895  0.66371467  0.62244421  1.0\n  Cu  Cu59  1  0.35512485  0.93879684  0.94489674  1.0\n  Cu  Cu60  1  0.89843839  0.54310837  0.86170746  1.0\n  Cu  Cu61  1  0.54182392  0.82600394  0.69964281  1.0\n  Cu  Cu62  1  0.91308690  0.21619625  0.99737432  1.0\n  Cu  Cu63  1  0.95289786  0.82541389  0.68672350  1.0\n  Cu  Cu64  1  0.06125535  0.61838208  0.78192087  1.0\n  Cu  Cu65  1  0.60156161  0.04310837  0.86170746  1.0\n  Cu  Cu66  1  0.60085057  0.05298314  0.39035062  1.0\n  Cu  Cu67  1  0.34040074  0.00669744  0.44716908  1.0\n  Cu  Cu68  1  0.70957733  0.73278698  0.47701984  1.0\n  Cu  Cu69  1  0.70335285  0.24415772  0.97674970  1.0\n  Cu  Cu70  1  0.92079075  0.77799284  0.49726242  1.0\n  Cu  Cu71  1  0.20335285  0.25584228  0.02325030  1.0\n  Cu  Cu72  1  0.20857910  0.06935787  0.20737173  1.0\n  Cu  Cu73  1  0.29042267  0.26721302  0.52298016  1.0\n  Cu  Cu74  1  0.60989895  0.83628533  0.37755579  1.0\n  Cu  Cu75  1  0.45817608  0.17399606  0.30035719  1.0\n  Cu  Cu76  1  0.10156161  0.45689163  0.13829254  1.0\n  Cu  Cu77  1  0.96178169  0.85547323  0.17240510  1.0\n  Cu  Cu78  1  0.19727141  0.13646020  0.70940652  1.0\n  Cu  Cu79  1  0.43438388  0.43464965  0.61165752  1.0\n  Cu  Cu80  1  0.10085057  0.44701686  0.60964938  1.0\n  Cu  Cu81  1  0.91260962  0.81040525  0.86861149  1.0\n  Cu  Cu82  1  0.06561612  0.93464965  0.61165752  1.0\n  Cu  Cu83  1  0.24989560  0.35185352  0.77077290  1.0\n  Cu  Cu84  1  0.30272859  0.63646020  0.70940652  1.0\n  Cu  Cu85  1  0.93874465  0.38161792  0.21807913  1.0\n  Cu  Cu86  1  0.84040074  0.49330256  0.55283092  1.0\n  Cu  Cu87  1  0.25057763  0.07513900  0.85919591  1.0\n  Cu  Cu88  1  0.70857910  0.43064213  0.79262827  1.0\n  Cu  Cu89  1  0.37046133  0.43902715  0.92893418  1.0\n  Cu  Cu90  1  0.12439855  0.98455888  0.42063571  1.0\n  Cu  Cu91  1  0.89914943  0.55298314  0.39035062  1.0\n  Cu  Cu92  1  0.12953867  0.93902715  0.92893418  1.0\n  Cu  Cu93  1  0.89010105  0.33628533  0.37755579  1.0\n  Cu  Cu94  1  0.07722286  0.65772880  0.10095638  1.0\n  Cu  Cu95  1  0.80272859  0.86353980  0.29059348  1.0\n  S  S96  1  0.57357230  0.90637079  0.06599935  1.0\n  S  S97  1  0.21402492  0.13138006  0.55134218  1.0\n  S  S98  1  0.56670122  0.14614330  0.55502499  1.0\n  S  S99  1  0.08100096  0.29006211  0.79559030  1.0\n  S  S100  1  0.71402492  0.36861994  0.44865782  1.0\n  S  S101  1  0.41899904  0.79006211  0.79559030  1.0\n  S  S102  1  0.77091501  0.08047397  0.94997290  1.0\n  S  S103  1  0.23551550  0.72415422  0.19402773  1.0\n  S  S104  1  0.57321999  0.98684186  0.69215383  1.0\n  S  S105  1  0.57704975  0.71148862  0.21140198  1.0\n  S  S106  1  0.07357230  0.59362921  0.93400065  1.0\n  S  S107  1  0.73877346  0.53694660  0.30896838  1.0\n  S  S108  1  0.42642770  0.09362921  0.93400065  1.0\n  S  S109  1  0.08060316  0.99186485  0.27683970  1.0\n  S  S110  1  0.92678001  0.48684186  0.69215383  1.0\n  S  S111  1  0.08420800  0.11454974  0.95943956  1.0\n  S  S112  1  0.07704975  0.78851138  0.78859802  1.0\n  S  S113  1  0.09016326  0.83068059  0.44480910  1.0\n  S  S114  1  0.40983674  0.33068059  0.44480910  1.0\n  S  S115  1  0.22908499  0.91952603  0.05002710  1.0\n  S  S116  1  0.91899904  0.70993789  0.20440970  1.0\n  S  S117  1  0.23877346  0.96305340  0.69103162  1.0\n  S  S118  1  0.72908499  0.58047397  0.94997290  1.0\n  S  S119  1  0.26448450  0.22415422  0.19402773  1.0\n  S  S120  1  0.91579200  0.88545026  0.04056044  1.0\n  S  S121  1  0.91939684  0.00813515  0.72316030  1.0\n  S  S122  1  0.58060316  0.50813515  0.72316030  1.0\n  S  S123  1  0.06670122  0.35385670  0.44497501  1.0\n  S  S124  1  0.07321999  0.51315814  0.30784617  1.0\n  S  S125  1  0.59016326  0.66931941  0.55519090  1.0\n  S  S126  1  0.43329878  0.85385670  0.44497501  1.0\n  S  S127  1  0.92295025  0.21148862  0.21140198  1.0\n  S  S128  1  0.92642770  0.40637079  0.06599935  1.0\n  S  S129  1  0.90983674  0.16931941  0.55519090  1.0\n  S  S130  1  0.27091501  0.41952603  0.05002710  1.0\n  S  S131  1  0.58420800  0.38545026  0.04056044  1.0\n  S  S132  1  0.42295025  0.28851138  0.78859802  1.0\n  S  S133  1  0.41939684  0.49186485  0.27683970  1.0\n  S  S134  1  0.42678001  0.01315814  0.30784617  1.0\n  S  S135  1  0.41579200  0.61454974  0.95943956  1.0\n  S  S136  1  0.78597508  0.86861994  0.44865782  1.0\n  S  S137  1  0.93329878  0.64614330  0.55502499  1.0\n  S  S138  1  0.76448450  0.27584578  0.80597227  1.0\n  S  S139  1  0.26122654  0.46305340  0.69103162  1.0\n  S  S140  1  0.73551550  0.77584578  0.80597227  1.0\n  S  S141  1  0.28597508  0.63138006  0.55134218  1.0\n  S  S142  1  0.76122654  0.03694660  0.30896838  1.0\n  S  S143  1  0.58100096  0.20993789  0.20440970  1.0\n", "composition": {"Cu": 96.0, "S": 48.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-581212"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.34750000000000014, "density": 5.871411420066684, "energy_above_hull": 0.012637958263891136, "formation_energy_per_atom": -0.1994363174652752, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 2160.5959945277928}, "record_id": "mp-581212", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.91582681, "alpha": 116.19370673438463, "b": 13.352225034496124, "beta": 90.0, "c": 15.134035690186293, "gamma": 90.0, "matrix": [[11.91582681, 0.0, 0.0], [0.0, 11.97363638, -5.90880235], [0.0, 0.01899476, 15.13402377]], "pbc": [true, true, true], "volume": 2160.5959945277928}, "properties": {}, "sites": [{"abc": [0.46178169, 0.64452677, 0.8275949], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.502510642069109, 7.733049147658617, 8.716459595316863]}, {"abc": 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{"cif": "# generated using pymatgen\ndata_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.05915375\n_cell_length_b   4.05919329\n_cell_length_c   10.59043429\n_cell_angle_alpha   90.00304113\n_cell_angle_beta   90.00363021\n_cell_angle_gamma   90.00972742\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu8 S4'\n_cell_volume   174.49741373\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  Cu  Cu0  1  0.08217982  0.58375077  0.33140976  1.0\n  Cu  Cu1  1  0.41776948  0.08363537  0.41887110  1.0\n  Cu  Cu2  1  0.91638108  0.58222615  0.08113302  1.0\n  Cu  Cu3  1  0.91767632  0.41625419  0.83122569  1.0\n  Cu  Cu4  1  0.41626165  0.91777551  0.16857267  1.0\n  Cu  Cu5  1  0.58220044  0.91617761  0.91858544  1.0\n  Cu  Cu6  1  0.08382077  0.41782601  0.58140176  1.0\n  Cu  Cu7  1  0.58374858  0.08227682  0.66879822  1.0\n  S  S8  1  0.42494115  0.57505598  0.74999519  1.0\n  S  S9  1  0.07497695  0.07499288  1.00007556  1.0\n  S  S10  1  0.92500654  0.92504504  0.49992538  1.0\n  S  S11  1  0.57503621  0.42498569  0.25000223  1.0\n", "composition": {"Cu": 8.0, "S": 4.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-618991"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.13030000000000008, "density": 6.058231143748585, "energy_above_hull": 0.019474473958332794, "formation_energy_per_atom": -0.19259980177083355, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 174.49741373094642}, "record_id": "mp-618991", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.059153745606876, "alpha": 90.00304112893949, "b": 4.059193285169017, "beta": 90.00363021269217, "c": 10.590434286168493, "gamma": 90.00972742395898, "matrix": [[4.05915373, -0.00034509, -8.726e-05], [-0.00034406, 4.05919327, -6.907e-05], [-0.00044337, -0.00038195, 10.59043427]], "pbc": [true, true, true], "volume": 174.49741373094645}, "properties": {}, "sites": [{"abc": [0.08217982, 0.58375077, 0.33140976], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.33323274044851126, 2.369402255549402, 3.509725789039698]}, {"abc": [0.41776948, 0.08363537, 0.4188711], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.6955760525571515, 0.3391879751514617, 4.435984620892766]}, {"abc": [0.91638108, 0.58222615, 0.08113302], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.719495386307182, 2.363021246994124, 0.8591137376633741]}, {"abc": [0.91767632, 0.41625419, 0.83122569], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.7244775003098876, 1.689022039083737, 8.802932206367808]}, {"abc": [0.41626165, 0.91777551, 0.16857267], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.689279519346786, 3.7252201394987123, 1.7851580676073462]}, {"abc": [0.58220044, 0.91617761, 0.91858544], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.362518594338612, 3.718390223378037, 9.72810464050111]}, {"abc": [0.08382077, 0.41782601, 0.58140176], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.3398398578816403, 1.6957855357112013, 6.157260950299414]}, {"abc": [0.58374858, 0.08227682, 0.66879822], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.369200392659713, 0.33352062074340016, 7.08280696804195]}, {"abc": [0.42494115, 0.57505598, 0.74999519], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7243710749251207, 2.333830260284981, 7.9426979630298735]}, {"abc": [0.07497695, 0.07499288, 1.00007556], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.3038737607051935, 0.30400274113810005, 10.591222760966563]}, {"abc": [0.92500654, 0.92504504, 0.49992538], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.7542038242032016, 3.7544264438091006, 5.29428226786318]}, {"abc": [0.57503621, 0.42498569, 0.25000223], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.333903312641347, 1.7248051250968488, 2.6475526527471294]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P 4nw 2abw", "number": 96, "point_group": "422", "symbol": "P4_32_12", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.02241900\n_cell_length_b   4.61841815\n_cell_length_c   17.73405853\n_cell_angle_alpha   85.31396927\n_cell_angle_beta   87.87342989\n_cell_angle_gamma   65.67021886\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu12 S6'\n_cell_volume   299.18514114\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Cu  Cu0  1  0.61084300  0.48209800  0.43603000  1.0\n  Cu  Cu1  1  0.91399700  0.98935800  0.01166800  1.0\n  Cu  Cu2  1  0.28637200  0.11660400  0.44787100  1.0\n  Cu  Cu3  1  0.41537400  0.91174200  0.30942700  1.0\n  Cu  Cu4  1  0.94400600  0.06775200  0.76283600  1.0\n  Cu  Cu5  1  0.53586300  0.61184100  0.67302000  1.0\n  Cu  Cu6  1  0.73074700  0.27929200  0.31220500  1.0\n  Cu  Cu7  1  0.17396900  0.38181800  0.18768600  1.0\n  Cu  Cu8  1  0.99391700  0.70575500  0.49386900  1.0\n  Cu  Cu9  1  0.23564700  0.36487600  0.84106200  1.0\n  Cu  Cu10  1  0.08971800  0.55372100  0.35239800  1.0\n  Cu  Cu11  1  0.62679400  0.62852300  0.94841000  1.0\n  S  S12  1  0.47791000  0.82951400  0.05868500  1.0\n  S  S13  1  0.03924700  0.58578800  0.72387100  1.0\n  S  S14  1  0.68676800  0.38095800  0.12167000  1.0\n  S  S15  1  0.46703700  0.74709700  0.54683500  1.0\n  S  S16  1  0.95246600  0.85896600  0.24268700  1.0\n  S  S17  1  0.79332400  0.19696300  0.88910400  1.0\n", "composition": {"Cu": 12.0, "S": 6.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-674831"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.300124509821813, "energy_above_hull": 0.11094487881944559, "formation_energy_per_atom": -0.10112939690972035, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.000731, "volume": 299.18514114414893}, "record_id": "mp-674831", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.022419, "alpha": 85.31396927221914, "b": 4.61841814708218, "beta": 87.87342989421931, "c": 17.734058533255407, "gamma": 65.6702188574995, "matrix": [[4.022419, 0.0, 0.0], [1.902733, 4.208253, 0.0], [0.65806, 1.292465, 17.674652]], "pbc": [true, true, true], "volume": 299.18514114414893}, "properties": {}, "sites": [{"abc": [0.610843, 0.482098, 0.43603], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.661304164851, 2.5923438687440004, 7.706678511559999]}, {"abc": [0.913997, 0.989358, 0.011668], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.5666412582369995, 4.178549253194, 0.20622783953599996]}, {"abc": [0.286372, 0.116604, 0.447871], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.66850044286, 1.069556724827, 7.915964065891999]}, {"abc": [0.415374, 0.911742, 0.309427], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.6092313922120005, 4.2367645742810005, 5.469014544404]}, {"abc": [0.944006, 0.067752, 0.762836], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.428093494890001, 1.271056387996, 13.482860833071998]}, {"abc": [0.535863, 0.611841, 0.67302], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.7625231152499996, 3.4446365180729996, 11.895394289039999]}, {"abc": [0.730747, 0.279292, 0.312205], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.676238344329, 1.578845432201, 5.5181147276599996]}, {"abc": [0.173969, 0.381818, 0.187686], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.549782568765, 1.849364329944, 3.3172847352719996]}, {"abc": [0.993917, 0.705755, 0.493869], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.665809387778, 3.6083039931, 8.728962708588]}, {"abc": [0.235647, 0.364876, 0.841062], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.195601835921, 2.6225337194579996, 14.865478160423999]}, {"abc": [0.089718, 0.553721, 0.352398], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.646365635215, 2.785660140483, 6.228512015495999]}, {"abc": [0.626794, 0.628523, 0.94841], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.341250232645, 3.870770530969, 16.76281670332]}, {"abc": [0.47791, 0.829514, 0.058685], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.539316177152, 3.566653087567, 1.0372369526199998]}, {"abc": [0.039247, 0.585788, 0.723871], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.7488165873569999, 3.400722040379, 12.794168017892]}, {"abc": [0.686768, 0.380958, 0.12167], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.5673961702060004, 1.760421862924, 2.1504749088399997]}, {"abc": [0.467037, 0.747097, 0.546835], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.659994858704, 3.850738289816, 9.665118326419998]}, {"abc": [0.952466, 0.858966, 0.242687], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.625302896552, 3.928410699853, 4.2894082699239995]}, {"abc": [0.793324, 0.196963, 0.889104], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.1509333088750004, 1.978005936999, 15.714603791807999]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.10850068\n_cell_length_b   4.10850068\n_cell_length_c   4.10850068\n_cell_angle_alpha   96.34705194\n_cell_angle_beta   59.13588425\n_cell_angle_gamma   126.69439995\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu2 S1'\n_cell_volume   45.75670705\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  Cu  Cu0  1  0.61339900  0.29068800  0.09591300  1.0\n  Cu  Cu1  1  0.61339900  0.70931200  0.67728900  1.0\n  S  S2  1  0.94160200  0.00000000  0.05839800  1.0\n", "composition": {"Cu": 2.0, "S": 1.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-1225811"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.16049999999999986, "density": 5.7759055147740925, "energy_above_hull": 0.05582426770833315, "formation_energy_per_atom": -0.15625000802083258, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002146, "volume": 45.756707050710325}, "record_id": "mp-1225811", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.108500680415059, "alpha": 96.34705194014272, "b": 4.10850068041506, "beta": 59.13588424615254, "c": 4.10850068041506, "gamma": 126.6943999491532, "matrix": [[-3.061523, 0.130361, -2.736761], [3.061523, -2.736761, 0.130361], [-3.061523, -2.736761, 0.130361]], "pbc": [true, true, true], "volume": 45.75670705071032}, "properties": {}, "sites": [{"abc": [0.613399, 0.290688, 0.095913], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.2816270043520002, -0.978071232322, -1.628328767678]}, {"abc": [0.613399, 0.709312, 0.677289], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.7798959956479998, -3.714832232322, -1.4979677676779999]}, {"abc": [0.941602, 0.0, 0.058398], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-3.061523, -0.03707319055599999, -2.5693268094440005]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "I 2 -2", "number": 44, "point_group": "mm2", "symbol": "Imm2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.93325001\n_cell_length_b   3.93325001\n_cell_length_c   7.17376784\n_cell_angle_alpha   88.85331854\n_cell_angle_beta   88.85331854\n_cell_angle_gamma   118.84570471\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   97.13586027\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  Cu  Cu0  1  0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.50000000  -0.00000000  0.00000000  1.0\n  Cu  Cu2  1  0.01769423  0.98230577  0.25000000  1.0\n  Cu  Cu3  1  0.98230577  0.01769423  0.75000000  1.0\n  S  S4  1  0.36670425  0.63329575  0.25000000  1.0\n  S  S5  1  0.63329575  0.36670425  0.75000000  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-1225835"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.441582868484429, "energy_above_hull": 0.05689535312499849, "formation_energy_per_atom": -0.15517892260416724, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 97.13586027431336}, "record_id": "mp-1225835", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.9332500133901114, "alpha": 88.85331854216977, "b": 3.9332500133901114, "beta": 88.85331854216977, "c": 7.173767836316295, "gamma": 118.84570471282765, "matrix": [[3.38631189, 2.0008015, -0.0118663], [-3.38631189, 2.0008015, -0.0118663], [-0.0, 0.32472124, 7.1664148]], "pbc": [true, true, true], "volume": 97.13586027431336}, "properties": {}, "sites": [{"abc": [0.0, 0.5, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.693155945, 1.1627613700000001, 3.57727425]}, {"abc": [0.5, -0.0, 0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.693155945, 1.00040075, -0.00593315]}, {"abc": [0.01769423, 0.98230577, 0.25], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-3.2664755271332107, 2.0819818100000003, 1.7797374]}, {"abc": [0.98230577, 0.01769423, 0.75], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.2664755271332107, 2.24434243, 5.3629448]}, {"abc": [0.36670425, 0.63329575, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.9027619662229351, 2.0819818100000003, 1.7797374]}, {"abc": [0.63329575, 0.36670425, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9027619662229351, 2.24434243, 5.3629448]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.43325953\n_cell_length_b   5.43325953\n_cell_length_c   5.62789457\n_cell_angle_alpha   89.52229093\n_cell_angle_beta   89.52229093\n_cell_angle_gamma   66.14561015\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   151.93759268\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  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0\n  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S4  1  0.31754200  0.31754200  0.24485200  1.0\n  S  S5  1  0.68245800  0.68245800  0.75514800  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-1225993"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.2158000000000002, "density": 3.478881189621866, "energy_above_hull": 0.061917154375001004, "formation_energy_per_atom": -0.15015712135416592, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.21e-05, "volume": 151.93759268382877}, "record_id": "mp-1225993", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.433259528184716, "alpha": 89.5222909309397, "b": 5.433259528184716, "beta": 89.5222909309397, "c": 5.627894569328835, "gamma": 66.14561015070487, "matrix": [[2.964953, 4.552951, 0.0], [-2.964953, 4.552951, 0.0], [0.0, 0.055995, 5.627616]], "pbc": [true, true, true], "volume": 151.93759268382877}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.5809485, 2.813808]}, {"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.4824765, 2.304473, 2.813808]}, {"abc": [0.0, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.4824765, 2.304473, 2.813808]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 4.552951, 0.0]}, {"abc": [0.317542, 0.317542, 0.244852], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 2.905216820624, 1.3779330328319999]}, {"abc": [0.682458, 0.682458, 0.755148], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 6.2566801793760005, 4.249682967168]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.04328917\n_cell_length_b   5.04328917\n_cell_length_c   5.04328917\n_cell_angle_alpha   98.72587081\n_cell_angle_beta   98.72587081\n_cell_angle_gamma   134.15371364\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   84.76575404\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  Cu  Cu0  1  0.12500000  0.78871700  0.16371700  1.0\n  Cu  Cu1  1  0.21128300  0.37500000  0.33628300  1.0\n  Cu  Cu2  1  0.62500000  0.96128300  0.83628300  1.0\n  Cu  Cu3  1  0.03871700  0.87500000  0.66371700  1.0\n  S  S4  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S5  1  0.75000000  0.25000000  0.50000000  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-1394093"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.235688446979897, "energy_above_hull": 0.12767740937499994, "formation_energy_per_atom": -0.08439686635416639, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0001599, "volume": 84.7657540427957}, "record_id": "mp-1394093", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.0432891734465315, "alpha": 98.72587080694302, "b": 5.0432891734465315, "beta": 98.72587080694302, "c": 5.0432891734465315, "gamma": 134.15371363564682, "matrix": [[-3.284519, 3.284519, 1.964341], [3.284519, -3.284519, 1.964341], [3.284519, 3.284519, -1.964341]], "pbc": [true, true, true], "volume": 84.7657540427957}, "properties": {}, "sites": [{"abc": [0.125, 0.788717, 0.163717], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.717722694246, -1.6422595000000002, 1.4732557499999999]}, {"abc": [0.211283, 0.375, 0.336283], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.6422595000000002, 0.5667963057540001, 0.49108525000000003]}, {"abc": [0.625, 0.961283, 0.836283], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.851315305754, 1.6422595000000002, 1.4732557499999999]}, {"abc": [0.038717, 0.875, 0.663717], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.9267785, -0.566796305754, 0.49108525000000003]}, {"abc": [0.5, 0.5, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.964341]}, {"abc": [0.75, 0.25, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 3.2845190000000004, 0.9821705]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.92968283\n_cell_length_b   4.92968283\n_cell_length_c   4.91325329\n_cell_angle_alpha   91.84526149\n_cell_angle_beta   91.84526149\n_cell_angle_gamma   88.48682968\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   119.23849209\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  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0\n  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S4  1  0.24142154  0.24142154  0.22762580  1.0\n  S  S5  1  0.75857846  0.75857846  0.77237420  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-2014814"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9229000000000003, "density": 4.432904374592246, "energy_above_hull": 0.07254491645833205, "formation_energy_per_atom": -0.13952935927083368, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 0.0, "volume": 119.23849208518529}, "record_id": "mp-2014814", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.929682826766384, "alpha": 91.8452614909358, "b": 4.929682826766384, "beta": 91.8452614909358, "c": 4.913253293791151, "gamma": 88.48682967525235, "matrix": [[3.43947978, 3.52943084, -0.12194081], [-3.43947978, 3.52943084, -0.12194081], [0.0, -0.05123302, 4.91298617]], "pbc": [true, true, true], "volume": 119.23849208518527}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.50381433, 2.334552275]}, {"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.71973989, 1.7390989099999998, 2.39552268]}, {"abc": [0.0, 0.5, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.71973989, 1.7390989099999998, 2.39552268]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 3.52943084, -0.12194081]}, {"abc": [0.24142154, 0.24142154, 0.2276258], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.692499300268671, 1.059444131057091]}, {"abc": [0.75857846, 0.75857846, 0.7723742], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 5.315129359731328, 3.6096604189429087]}], "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_Cu2S\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.30702068\n_cell_length_b   5.30702068\n_cell_length_c   5.30702068\n_cell_angle_alpha   97.38638676\n_cell_angle_beta   97.38638676\n_cell_angle_gamma   137.97733282\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu2S\n_chemical_formula_sum   'Cu4 S2'\n_cell_volume   93.40556019\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  Cu  Cu0  1  0.12500000  0.87437311  0.24937311  1.0\n  Cu  Cu1  1  0.12562689  0.37500000  0.25062689  1.0\n  Cu  Cu2  1  0.62500000  0.87562689  0.75062689  1.0\n  Cu  Cu3  1  0.12437311  0.87500000  0.74937311  1.0\n  S  S4  1  0.50000000  0.50000000  0.00000000  1.0\n  S  S5  1  0.75000000  0.25000000  0.50000000  1.0\n", "composition": {"Cu": 4.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu2S", "identifiers": {"materials_project_id": "mp-2831205"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.658901162890453, "energy_above_hull": 0.09550164104166647, "formation_energy_per_atom": -0.11657263468749927, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 93.40556019080854}, "record_id": "mp-2831205", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.307020679709444, "alpha": 97.38638676249013, "b": 5.307020679709444, "beta": 97.38638676249013, "c": 5.307020679709444, "gamma": 137.9773328211322, "matrix": [[-3.50311612, 3.50311612, 1.90284613], [3.50311612, -3.50311612, 1.90284613], [3.50311612, 3.50311612, -1.90284613]], "pbc": [true, true, true], "volume": 93.40556019080854}, "properties": {}, "sites": [{"abc": [0.125, 0.87437311, 0.24937311], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.4987239830710664, -1.7515580599999998, 1.4271345974999998]}, {"abc": [0.12562689, 0.375, 0.25062689], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.75155806, 0.004392136928933477, 0.4757115324999999]}, {"abc": [0.625, 0.87562689, 0.75062689], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.507508256928934, 1.7515580600000002, 1.4271345975]}, {"abc": [0.12437311, 0.875, 0.74937311], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.25467418, -0.004392136928933699, 0.4757115325000001]}, {"abc": [0.5, 0.5, 0.0], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.90284613]}, {"abc": [0.75, 0.25, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 3.5031161200000005, 0.951423065]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "I 4bw 2bw -1bw", "number": 141, "point_group": "4/mmm", "symbol": "I4_1/amd", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu39S20\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.30806879\n_cell_length_b   10.30806879\n_cell_length_c   12.47155198\n_cell_angle_alpha   54.08556139\n_cell_angle_beta   54.08556139\n_cell_angle_gamma   62.91112638\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu39S20\n_chemical_formula_sum   'Cu39 S20'\n_cell_volume   856.61829366\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  Cu  Cu0  1  0.05828200  0.63280200  0.60262500  1.0\n  Cu  Cu1  1  0.95926500  0.10556200  0.37327400  1.0\n  Cu  Cu2  1  0.17186400  0.70913200  0.21332000  1.0\n  Cu  Cu3  1  0.10028400  0.89971600  0.00000000  1.0\n  Cu  Cu4  1  0.12184800  0.18667900  0.90672200  1.0\n  Cu  Cu5  1  0.29086800  0.82813600  0.78668000  1.0\n  Cu  Cu6  1  0.05011100  0.34941300  0.69991700  1.0\n  Cu  Cu7  1  0.14402800  0.98652600  0.63565200  1.0\n  Cu  Cu8  1  0.23887500  0.27417700  0.48355700  1.0\n  Cu  Cu9  1  0.36719800  0.94171800  0.39737500  1.0\n  Cu  Cu10  1  0.08897200  0.45516400  0.32370600  1.0\n  Cu  Cu11  1  0.25145500  0.08753400  0.21169500  1.0\n  Cu  Cu12  1  0.31968200  0.36273300  0.11924900  1.0\n  Cu  Cu13  1  0.47946100  0.04506400  0.99502400  1.0\n  Cu  Cu14  1  0.24863300  0.54771400  0.90644200  1.0\n  Cu  Cu15  1  0.42232000  0.18146900  0.76421000  1.0\n  Cu  Cu16  1  0.43506200  0.46298900  0.70758200  1.0\n  Cu  Cu17  1  0.67826700  0.13238700  0.56456100  1.0\n  Cu  Cu18  1  0.34974400  0.65025600  0.50000000  1.0\n  Cu  Cu19  1  0.49888500  0.26344700  0.45216700  1.0\n  Cu  Cu20  1  0.53701100  0.56493800  0.29241800  1.0\n  Cu  Cu21  1  0.67829600  0.23952100  0.20126900  1.0\n  Cu  Cu22  1  0.45228600  0.75136700  0.09355800  1.0\n  Cu  Cu23  1  0.59950800  0.40049200  0.00000000  1.0\n  Cu  Cu24  1  0.63726700  0.68031800  0.88075100  1.0\n  Cu  Cu25  1  0.76047900  0.32170400  0.79873100  1.0\n  Cu  Cu26  1  0.54483600  0.91102800  0.67629400  1.0\n  Cu  Cu27  1  0.73655300  0.50111500  0.54783300  1.0\n  Cu  Cu28  1  0.72582300  0.76112500  0.51644300  1.0\n  Cu  Cu29  1  0.86761300  0.32173300  0.43543900  1.0\n  Cu  Cu30  1  0.65058700  0.94988900  0.30008300  1.0\n  Cu  Cu31  1  0.81853100  0.57768000  0.23579000  1.0\n  Cu  Cu32  1  0.81332100  0.87815200  0.09327800  1.0\n  Cu  Cu33  1  0.79164600  0.02647200  0.86633400  1.0\n  Cu  Cu34  1  0.95493600  0.52053900  0.00497600  1.0\n  Cu  Cu35  1  0.91246600  0.74854500  0.78830500  1.0\n  Cu  Cu36  1  0.89443800  0.04073500  0.62672600  1.0\n  Cu  Cu37  1  0.01347400  0.85597200  0.36434800  1.0\n  Cu  Cu38  1  0.97352800  0.20835400  0.13366600  1.0\n  S  S39  1  0.00788500  0.80417500  0.88989700  1.0\n  S  S40  1  0.10564200  0.89435800  0.50000000  1.0\n  S  S41  1  0.04957700  0.35653100  0.19157500  1.0\n  S  S42  1  0.19582500  0.99211500  0.11010300  1.0\n  S  S43  1  0.15225300  0.45600600  0.79796100  1.0\n  S  S44  1  0.30262800  0.10748200  0.69939300  1.0\n  S  S45  1  0.24903800  0.54851500  0.40668800  1.0\n  S  S46  1  0.41037700  0.20000200  0.29521100  1.0\n  S  S47  1  0.34220200  0.65779800  0.00000000  1.0\n  S  S48  1  0.49287300  0.30749900  0.90667300  1.0\n  S  S49  1  0.45148500  0.75096200  0.59331200  1.0\n  S  S50  1  0.59356000  0.40644000  0.50000000  1.0\n  S  S51  1  0.54399400  0.84774700  0.20203900  1.0\n  S  S52  1  0.69250100  0.50712700  0.09332700  1.0\n  S  S53  1  0.64346900  0.95042300  0.80842500  1.0\n  S  S54  1  0.79999800  0.58962300  0.70478900  1.0\n  S  S55  1  0.74653800  0.04055300  0.39998400  1.0\n  S  S56  1  0.89251800  0.69737200  0.30060700  1.0\n  S  S57  1  0.85675300  0.14324700  0.00000000  1.0\n  S  S58  1  0.95944700  0.25346200  0.60001600  1.0\n", "composition": {"Cu": 39.0, "S": 20.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu39S20", "identifiers": {"materials_project_id": "mp-685126"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.047276546041196, "energy_above_hull": 0.15756525088983153, "formation_energy_per_atom": -0.05810350408898049, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0040444, "volume": 856.6182936614005}, "record_id": "mp-685126", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.308068792028553, "alpha": 54.085561392835295, "b": 10.308068792028553, "beta": 54.085561392835295, "c": 12.471551981850695, "gamma": 62.91112638156367, "matrix": [[5.379133, 8.793248, 0.0], [-5.379133, 8.793248, 0.0], [0.0, 8.57577, 9.055152]], "pbc": [true, true, true], "volume": 856.6182936614005}, "properties": {}, "sites": [{"abc": [0.058282, 0.632802, 0.602625], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-3.09041949116, 11.244846397082, 5.456860974]}, {"abc": [0.959265, 0.105562, 0.373274], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.592181979499, 12.564399859076, 3.3800528076479996]}, {"abc": [0.171864, 0.709132, 0.21332], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.8900360286440003, 9.576199571407999, 1.93164502464]}, {"abc": [0.100284, 0.899716, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-4.300251052456001, 8.793248, 0.0]}, {"abc": [0.121848, 0.186679, 0.906722], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.34873457152300014, 10.488793751636, 8.210505531744]}, {"abc": [0.290868, 0.828136, 0.78668], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.890036028644, 16.586066428591998, 7.12350697536]}, {"abc": [0.050111, 0.349413, 0.699917], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.6099852651659998, 9.515440825041999, 6.337854822384]}, {"abc": [0.144028, 0.986526, 0.635652], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-4.531908794234, 15.392447051432, 5.7559254791039995]}, {"abc": [0.238875, 0.274177, 0.483557], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.1898941531660001, 8.658267086786001, 4.3786821356639996]}, {"abc": [0.367198, 0.941718, 0.397375], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-3.0904194911600005, 14.917419602918, 3.5982910259999996]}, {"abc": [0.088972, 0.455164, 0.323706], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.969795471536, 7.560750997348, 2.931207033312]}, {"abc": [0.251455, 0.087534, 0.211695], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.881752860493, 4.7962619764220005, 1.9169304026399998]}, {"abc": [0.319682, 0.362733, 0.119249], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.23157705478300006, 7.02329633065, 1.0798178208479998]}, {"abc": [0.479461, 0.045064, 0.995024], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.336679237801, 13.14537537568, 9.010093563648]}, {"abc": [0.248633, 0.547714, 0.906442], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.6087964767730005, 14.775914775396, 8.207970089184]}, {"abc": [0.42232, 0.181469, 0.76421], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2955695621830001, 11.862955608372001, 6.920037709919999]}, {"abc": [0.435062, 0.462989, 0.707582], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.15022304729099956, 13.964845647788, 6.407262562464]}, {"abc": [0.678267, 0.132387, 0.564561], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.93636112204, 11.969826951161998, 5.112185668272]}, {"abc": [0.349744, 0.650256, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.6164940160959997, 13.081132999999998, 4.527576]}, {"abc": [0.498885, 0.263447, 0.452167], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2664523152540001, 10.581054527926, 4.094440914384]}, {"abc": [0.537011, 0.564938, 0.292418], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.150223047291, 12.197420352212001, 2.647889437536]}, {"abc": [0.678296, 0.239521, 0.201269], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.360229082075, 9.796629151746, 1.822521387888]}, {"abc": [0.452286, 0.751367, 0.093558], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.608796476773, 11.386351224604, 0.847181910816]}, {"abc": [0.599508, 0.400492, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.0705335331280001, 8.793248000000002, 0.0]}, {"abc": [0.637267, 0.680318, 0.880751], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.23157705478299961, 19.13896966935, 7.975334179151999]}, {"abc": [0.760479, 0.321704, 0.798731], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.360229082075, 16.365636848254, 7.232630612112]}, {"abc": [0.544836, 0.911028, 0.676294], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.969795471536, 18.601515002652, 6.123944966688]}, {"abc": [0.736553, 0.501115, 0.547833], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.266452315254, 15.581211472074, 4.9607110856159995]}, {"abc": [0.725823, 0.761125, 0.516443], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.1898941531660001, 17.503998913214, 4.676469864336]}, {"abc": [0.867613, 0.321733, 0.435439], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.93636112204, 14.192439048838, 3.942966331728]}, {"abc": [0.650587, 0.949889, 0.300083], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.6099852651660003, 16.646825174958, 2.717297177616]}, {"abc": [0.818531, 0.57768, 0.23579], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2955695621830001, 14.299310391628001, 2.1351142900799998]}, {"abc": [0.813321, 0.878152, 0.093278], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.3487345715229999, 15.673472248364, 0.844646468256]}, {"abc": [0.791646, 0.026472, 0.866334], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.115972714142, 14.623395594444, 7.844786052768]}, {"abc": [0.954936, 0.520539, 0.004976], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.336679237801, 13.01689062432, 0.045058436352]}, {"abc": [0.912466, 0.748545, 0.788305], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.8817528604930001, 21.366004023578, 7.13822159736]}, {"abc": [0.894438, 0.040735, 0.626726], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.592181979499, 13.597866140924001, 5.6750991923519996]}, {"abc": [0.013474, 0.855972, 0.364348], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-4.531908794234, 10.769818948568, 3.299226520896]}, {"abc": [0.973528, 0.208354, 0.133666], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.115972714142, 11.538870405555999, 1.210365947232]}, {"abc": [0.007885, 0.804175, 0.889897], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.28334981657, 14.77219696657, 8.058152599344]}, {"abc": [0.105642, 0.894358, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.242608263228001, 13.081133000000001, 4.527576]}, {"abc": [0.049577, 0.356531, 0.191575], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.651146390882, 5.213911496534, 1.7347407443999998]}, {"abc": [0.195825, 0.992115, 0.110103], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-4.2833498165699995, 11.39006903343, 0.996999400656]}, {"abc": [0.152253, 0.456006, 0.797961], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6339277861490002, 12.191702240202002, 7.225658145072]}, {"abc": [0.302628, 0.107482, 0.699393], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0497162884180002, 9.60403244489, 6.333109922736]}, {"abc": [0.249038, 0.548515, 0.406688], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.610926613441, 10.500744071904, 3.682621656576]}, {"abc": [0.410377, 0.200002, 0.295211], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1316351048750002, 7.8988755584620005, 2.673180477072]}, {"abc": [0.342202, 0.657798, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6976328582680003, 8.793248, 0.0]}, {"abc": [0.492873, 0.307499, 0.906673], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9971514007419999, 14.813288601466, 8.210061829295999]}, {"abc": [0.451485, 0.750962, 0.593312], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6109266134409999, 15.661521928096, 5.372530343424]}, {"abc": [0.59356, 0.40644, 0.5], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.00654336696, 13.081133000000001, 4.527576]}, {"abc": [0.543994, 0.847747, 0.202039], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6339277861490005, 13.970563759797999, 1.829493854928]}, {"abc": [0.692501, 0.507127, 0.093327], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.9971514007420001, 11.348977398534, 0.8450901707039999]}, {"abc": [0.643469, 0.950423, 0.808425], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-1.6511463908820003, 20.948354503466, 7.320411255599999]}, {"abc": [0.799998, 0.589623, 0.704789], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.1316351048750004, 18.263390441538, 6.381971522928]}, {"abc": [0.746538, 0.040553, 0.399984], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.797587211005, 10.351257149248001, 3.621915917568]}, {"abc": [0.892518, 0.697372, 0.300607], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.0497162884180007, 16.55823355511, 2.722042077264]}, {"abc": [0.856753, 0.143247, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.838043670298, 8.793248, 0.0]}, {"abc": [0.959447, 0.253462, 0.600016], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.797587211005, 15.811008850752001, 5.433236082432]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu3S2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.47250806\n_cell_length_b   5.93388300\n_cell_length_c   3.47250806\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   Cu3S2\n_chemical_formula_sum   'Cu3 S2'\n_cell_volume   71.55261411\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  Cu  Cu0  1  0.50000000  0.75000000  0.00000000  1.0\n  Cu  Cu1  1  0.00000000  0.42003000  0.00000000  1.0\n  Cu  Cu2  1  0.50000000  0.07997000  0.50000000  1.0\n  S  S3  1  0.00000000  0.01841900  0.00000000  1.0\n  S  S4  1  0.50000000  0.48158100  0.50000000  1.0\n", "composition": {"Cu": 3.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu3S2", "identifiers": {"materials_project_id": "mp-1225731"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.912463475721014, "energy_above_hull": 0.09132256061111121, "formation_energy_per_atom": -0.15241297145833244, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0006915, "volume": 71.55261410879497}, "record_id": "mp-1225731", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.472508064312018, "alpha": 90.0, "b": 5.933883, "beta": 90.0, "c": 3.472508064312018, "gamma": 90.0, "matrix": [[-2.455434, -2.455434, 0.0], [0.0, 0.0, -5.933883], [2.455434, -2.455434, 0.0]], "pbc": [true, true, true], "volume": 71.55261410879497}, "properties": {}, "sites": [{"abc": [0.5, 0.75, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.227717, -1.227717, -4.450412249999999]}, {"abc": [0.0, 0.42003, 0.0], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, -2.49240887649]}, {"abc": [0.5, 0.07997, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, -2.455434, -0.47453262351]}, {"abc": [0.0, 0.018419, 0.0], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, -0.10929619097700001]}, {"abc": [0.5, 0.481581, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, -2.455434, -2.857645309023]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P -4 -2", "number": 115, "point_group": "-42m", "symbol": "P-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Cu7S4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.83072204\n_cell_length_b   7.88182350\n_cell_length_c   10.78222293\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   Cu7S4\n_chemical_formula_sum   'Cu28 S16'\n_cell_volume   665.48277785\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  Cu  Cu0  1  0.51461350  0.75000000  0.15953971  1.0\n  Cu  Cu1  1  0.98538650  0.25000000  0.65953971  1.0\n  Cu  Cu2  1  0.41944059  0.75000000  0.82816961  1.0\n  Cu  Cu3  1  0.51445535  0.75000000  0.41079208  1.0\n  Cu  Cu4  1  0.27820545  0.08848127  0.16099719  1.0\n  Cu  Cu5  1  0.01461350  0.75000000  0.34046029  1.0\n  Cu  Cu6  1  0.34156082  0.02088634  0.44078341  1.0\n  Cu  Cu7  1  0.84156082  0.47911366  0.05921659  1.0\n  Cu  Cu8  1  0.72179455  0.91151873  0.83900281  1.0\n  Cu  Cu9  1  0.22179455  0.58848127  0.66099719  1.0\n  Cu  Cu10  1  0.48554465  0.25000000  0.58920792  1.0\n  Cu  Cu11  1  0.65843918  0.52088634  0.55921659  1.0\n  Cu  Cu12  1  0.72179455  0.58848127  0.83900281  1.0\n  Cu  Cu13  1  0.01445535  0.75000000  0.08920792  1.0\n  Cu  Cu14  1  0.15843918  0.97911366  0.94078341  1.0\n  Cu  Cu15  1  0.22179455  0.91151873  0.66099719  1.0\n  Cu  Cu16  1  0.91944059  0.75000000  0.67183039  1.0\n  Cu  Cu17  1  0.34156082  0.47911366  0.44078341  1.0\n  Cu  Cu18  1  0.84156082  0.02088634  0.05921659  1.0\n  Cu  Cu19  1  0.48538650  0.25000000  0.84046029  1.0\n  Cu  Cu20  1  0.58055941  0.25000000  0.17183039  1.0\n  Cu  Cu21  1  0.77820545  0.08848127  0.33900281  1.0\n  Cu  Cu22  1  0.27820545  0.41151873  0.16099719  1.0\n  Cu  Cu23  1  0.77820545  0.41151873  0.33900281  1.0\n  Cu  Cu24  1  0.65843918  0.97911366  0.55921659  1.0\n  Cu  Cu25  1  0.98554465  0.25000000  0.91079208  1.0\n  Cu  Cu26  1  0.15843918  0.52088634  0.94078341  1.0\n  Cu  Cu27  1  0.08055941  0.25000000  0.32816961  1.0\n  S  S28  1  0.20986154  0.25000000  0.51517281  1.0\n  S  S29  1  0.00873125  -0.00015548  0.23079746  1.0\n  S  S30  1  0.79013846  0.75000000  0.48482719  1.0\n  S  S31  1  0.50873125  0.50015548  0.26920254  1.0\n  S  S32  1  0.49126875  0.49984452  0.73079746  1.0\n  S  S33  1  0.73621200  0.75000000  0.01683828  1.0\n  S  S34  1  0.99126875  0.00015548  0.76920254  1.0\n  S  S35  1  0.23621200  0.75000000  0.48316172  1.0\n  S  S36  1  0.99126875  0.49984452  0.76920254  1.0\n  S  S37  1  0.50873125  -0.00015548  0.26920254  1.0\n  S  S38  1  0.26378800  0.25000000  0.98316172  1.0\n  S  S39  1  0.00873125  0.50015548  0.23079746  1.0\n  S  S40  1  0.29013846  0.75000000  0.01517281  1.0\n  S  S41  1  0.49126875  0.00015548  0.73079746  1.0\n  S  S42  1  0.76378800  0.25000000  0.51683828  1.0\n  S  S43  1  0.70986154  0.25000000  0.98482719  1.0\n", "composition": {"Cu": 28.0, "S": 16.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu7S4", "identifiers": {"materials_project_id": "mp-624299"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.7199079067096745, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.23135375534090874, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 2.9e-06, "volume": 665.4827778457887}, "record_id": "mp-624299", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.83072204, "alpha": 90.0, "b": 7.8818235, "beta": 90.0, "c": 10.78222293, "gamma": 90.0, "matrix": [[7.83072204, 0.0, 0.0], [-0.0, 7.8818235, 0.0], [0.0, 0.0, 10.78222293]], "pbc": [true, true, true], "volume": 665.4827778457887}, "properties": {}, "sites": [{"abc": [0.5146135, 0.75, 0.15953971], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.02979527653154, 5.9113676250000005, 1.7201927194075504]}, {"abc": [0.9853865, 0.25, 0.65953971], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.716287783468461, 1.970455875, 7.11130418440755]}, {"abc": [0.41944059, 0.75, 0.82816961], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.284522672583604, 5.9113676250000005, 8.929509358871156]}, {"abc": [0.51445535, 0.75, 0.41079208], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.028556847840914, 5.9113676250000005, 4.429251784438394]}, {"abc": [0.27820545, 0.08848127, 0.16099719], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.1785495489631184, 0.6973937531958451, 1.7359075936835668]}, {"abc": [0.0146135, 0.75, 0.34046029], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.11443425653154, 5.9113676250000005, 3.6709187455924495]}, {"abc": [0.34156082, 0.02088634, 0.44078341], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.6746678411744726, 0.16462244544099, 4.752624990465591]}, {"abc": [0.84156082, 0.47911366, 0.05921659], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.590028861174473, 3.7762893045590102, 0.6384864745344087]}, {"abc": [0.72179455, 0.91151873, 0.83900281], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.6521724910368825, 7.184429746804156, 9.046315336316432]}, {"abc": [0.22179455, 0.58848127, 0.66099719], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.736811471036882, 4.638305503195845, 7.127019058683566]}, {"abc": [0.48554465, 0.25, 0.58920792], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.8021651921590864, 1.970455875, 6.352971145561606]}, {"abc": [0.65843918, 0.52088634, 0.55921659], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.156054198825528, 4.10553419544099, 6.029597939534408]}, {"abc": [0.72179455, 0.58848127, 0.83900281], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.6521724910368825, 4.638305503195845, 9.046315336316432]}, {"abc": [0.01445535, 0.75, 0.08920792], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.113195827840914, 5.9113676250000005, 0.9618596805616055]}, {"abc": [0.15843918, 0.97911366, 0.94078341], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2406931788255273, 7.71720105455901, 10.143736455465591]}, {"abc": [0.22179455, 0.91151873, 0.66099719], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.736811471036882, 7.184429746804156, 7.127019058683566]}, {"abc": [0.91944059, 0.75, 0.67183039], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.199883692583604, 5.9113676250000005, 7.243825036128842]}, {"abc": [0.34156082, 0.47911366, 0.44078341], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.6746678411744726, 3.7762893045590102, 4.752624990465591]}, {"abc": [0.84156082, 0.02088634, 0.05921659], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.590028861174473, 0.16462244544099, 0.6384864745344087]}, {"abc": [0.4853865, 0.25, 0.84046029], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.80092676346846, 1.970455875, 9.06203021059245]}, {"abc": [0.58055941, 0.25, 0.17183039], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [4.5461993674163965, 1.970455875, 1.8527135711288427]}, {"abc": [0.77820545, 0.08848127, 0.33900281], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.093910568963118, 0.6973937531958451, 3.655203871316433]}, {"abc": [0.27820545, 0.41151873, 0.16099719], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.1785495489631184, 3.243517996804155, 1.7359075936835668]}, {"abc": [0.77820545, 0.41151873, 0.33900281], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.093910568963118, 3.243517996804155, 3.655203871316433]}, {"abc": [0.65843918, 0.97911366, 0.55921659], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.156054198825528, 7.71720105455901, 6.029597939534408]}, {"abc": [0.98554465, 0.25, 0.91079208], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.717526212159086, 1.970455875, 9.820363249438394]}, {"abc": [0.15843918, 0.52088634, 0.94078341], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2406931788255273, 4.10553419544099, 10.143736455465591]}, {"abc": [0.08055941, 0.25, 0.32816961], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.6308383474163964, 1.970455875, 3.5383978938711573]}, {"abc": [0.20986154, 0.25, 0.51517281], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6433673866263419, 1.970455875, 5.554708084894534]}, {"abc": [0.00873125, -0.00015548, 0.23079746], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.06837199181175, -0.00122546591778, 2.488509665397758]}, {"abc": [0.79013846, 0.75, 0.48482719], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.187354653373658, 5.9113676250000005, 5.227514845105467]}, {"abc": [0.50873125, 0.50015548, 0.26920254], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.9837330118117498, 3.94213721591778, 2.902601799602242]}, {"abc": [0.49126875, 0.49984452, 0.73079746], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.84698902818825, 3.9396862840822204, 7.879621130397758]}, {"abc": [0.736212, 0.75, 0.01683828], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.76507153451248, 5.9113676250000005, 0.1815540887177604]}, {"abc": [0.99126875, 0.00015548, 0.76920254], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.76235004818825, 0.00122546591778, 8.293713264602243]}, {"abc": [0.236212, 0.75, 0.48316172], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8497105145124801, 5.9113676250000005, 5.209557376282239]}, {"abc": [0.99126875, 0.49984452, 0.76920254], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [7.76235004818825, 3.9396862840822204, 8.293713264602243]}, {"abc": [0.50873125, -0.00015548, 0.26920254], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.9837330118117498, -0.00122546591778, 2.902601799602242]}, {"abc": [0.263788, 0.25, 0.98316172], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.0656505054875205, 1.970455875, 10.60066884128224]}, {"abc": [0.00873125, 0.50015548, 0.23079746], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.06837199181175, 3.94213721591778, 2.488509665397758]}, {"abc": [0.29013846, 0.75, 0.01517281], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.2719936333736586, 5.9113676250000005, 0.1635966198945333]}, {"abc": [0.49126875, 0.00015548, 0.73079746], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.84698902818825, 0.00122546591778, 7.879621130397758]}, {"abc": [0.763788, 0.25, 0.51683828], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.981011525487521, 1.970455875, 5.57266555371776]}, {"abc": [0.70986154, 0.25, 0.98482719], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.558728406626342, 1.970455875, 10.618626310105466]}], "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_Cu9S16\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.61751621\n_cell_length_b   3.61751648\n_cell_length_c   57.16522513\n_cell_angle_alpha   59.58536254\n_cell_angle_beta   59.58536039\n_cell_angle_gamma   60.00000371\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu9S16\n_chemical_formula_sum   'Cu9 S16'\n_cell_volume   525.63887532\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  Cu  Cu0  1  0.49942600  0.49942600  0.09385800  1.0\n  Cu  Cu1  1  0.24761700  0.24761700  0.51607200  1.0\n  Cu  Cu2  1  0.75675800  0.75675800  0.60810800  1.0\n  Cu  Cu3  1  0.74865900  0.74865900  0.67212600  1.0\n  Cu  Cu4  1  0.74839400  0.74839400  0.73467600  1.0\n  Cu  Cu5  1  0.74839200  0.74839200  0.79717600  1.0\n  Cu  Cu6  1  0.74864300  0.74864300  0.85962900  1.0\n  Cu  Cu7  1  0.74878700  0.74878700  0.92210200  1.0\n  Cu  Cu8  1  0.74331700  0.74331700  0.98562800  1.0\n  S  S9  1  0.99594100  0.99594100  0.00076100  1.0\n  S  S10  1  0.97034100  0.97034100  0.06806100  1.0\n  S  S11  1  0.02603300  0.02603300  0.12011900  1.0\n  S  S12  1  0.99324900  0.99324900  0.18876600  1.0\n  S  S13  1  0.99908300  0.99908300  0.25017200  1.0\n  S  S14  1  0.99845300  0.99845300  0.37529000  1.0\n  S  S15  1  0.00909300  0.00909300  0.43579500  1.0\n  S  S16  1  0.00178500  0.00178500  0.31216500  1.0\n  S  S17  1  0.00429900  0.00429900  0.49919400  1.0\n  S  S18  1  0.00218700  0.00218700  0.56209000  1.0\n  S  S19  1  0.00202100  0.00202100  0.68712100  1.0\n  S  S20  1  0.00155400  0.00155400  0.74970900  1.0\n  S  S21  1  0.00370600  0.00370600  0.62430500  1.0\n  S  S22  1  0.00198300  0.00198300  0.81212800  1.0\n  S  S23  1  0.00105300  0.00105300  0.87480300  1.0\n  S  S24  1  0.99922400  0.99922400  0.93764500  1.0\n", "composition": {"Cu": 9.0, "S": 16.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu9S16", "identifiers": {"materials_project_id": "mp-685056"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.427464347796897, "energy_above_hull": 0.5707410874666667, "formation_energy_per_atom": 0.37073558645416826, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 4.9750909, "volume": 525.6388753216545}, "record_id": "mp-685056", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6175162125255227, "alpha": 59.58536254471887, "b": 3.6175164764010406, "beta": 59.585360390142355, "c": 57.165225128717005, "gamma": 60.00000370856361, "matrix": [[3.132861, 0.0, 1.808758], [1.044287, 2.95369, 1.808758], [0.414128, 0.292833, 57.162975]], "pbc": [true, true, true], "volume": 525.6388753216545}, "properties": {}, "sites": [{"abc": [0.499426, 0.499426, 0.093858], "label": "Cu", "properties": {"magmom": -0.038}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.125045542872, 1.502634301654, 7.171884053366]}, {"abc": [0.247617, 0.247617, 0.516072], "label": "Cu", "properties": {"magmom": -0.031}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.2480527215319999, 0.882506768706, 30.395969293572]}, {"abc": [0.756758, 0.756758, 0.608108], "label": "Cu", "properties": {"magmom": -0.011}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.412924716008, 2.413302626984, 37.498846574428]}, {"abc": [0.748659, 0.748659, 0.672126], "label": "Cu", "properties": {"magmom": 0.006}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.4056056406599997, 2.4081272746680003, 41.129007645894006]}, {"abc": [0.748394, 0.748394, 0.734676], "label": "Cu", "properties": {"magmom": -0.011}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.43040240284, 2.425661250968, 44.703593090404006]}, {"abc": [0.748392, 0.748392, 0.797176], "label": "Cu", "properties": {"magmom": -0.007}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.456277048544, 2.443957406088, 48.276271792872]}, {"abc": [0.748643, 0.748643, 0.859629], "label": "Cu", "properties": {"magmom": -0.004}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.483189048676, 2.4629870816269994, 51.847179067063]}, {"abc": [0.748787, 0.748787, 0.922102], "label": "Cu", "properties": {"magmom": -0.005}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.509662376532, 2.4817065689959996, 55.418842526542]}, {"abc": [0.743317, 0.743317, 0.985628], "label": "Cu", "properties": {"magmom": 0.013}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.5131212723000003, 2.484152393854, 59.030389863871996]}, {"abc": [0.995941, 0.995941, 0.000761], "label": "S", "properties": {"magmom": 0.015}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.160508107676001, 2.9419238182029996, 3.6463335265310004]}, {"abc": [0.970341, 0.970341, 0.068061], "label": "S", "properties": {"magmom": -0.044}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.081443933276001, 2.886017015103, 7.400793334431]}, {"abc": [0.026033, 0.026033, 0.120119], "label": "S", "properties": {"magmom": -0.014}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.15848833511600002, 0.112068218897, 6.960534188053001]}, {"abc": [0.993249, 0.993249, 0.188766], "label": "S", "properties": {"magmom": 1.152}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.2271213599, 2.9890265528880002, 14.383520288334001]}, {"abc": [0.999083, 0.999083, 0.250172], "label": "S", "properties": {"magmom": 1.03}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.2769207853, 3.024240083546, 17.914774519528002]}, {"abc": [0.998453, 0.998453, 0.37529], "label": "S", "properties": {"magmom": 1.038}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.326104049164, 3.05901793814, 25.064612590498]}, {"abc": [0.009093, 0.009093, 0.435795], "label": "S", "properties": {"magmom": 1.134}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.218457718524, 0.154473060405, 24.944232763113]}, {"abc": [0.001785, 0.001785, 0.312165], "label": "S", "properties": {"magmom": -1.082}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.13673247630000002, 0.09668455009500002, 17.850737356935003]}, {"abc": [0.004299, 0.004299, 0.499194], "label": "S", "properties": {"magmom": -0.01}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.224687772084, 0.158878389912, 28.550965843434003]}, {"abc": [0.002187, 0.002187, 0.56209], "label": "S", "properties": {"magmom": -0.035}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.241912630196, 0.171058221, 32.138648125242]}, {"abc": [0.002021, 0.002021, 0.687121], "label": "S", "properties": {"magmom": 0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.292998061596, 0.20718111128299999, 39.285191544811]}, {"abc": [0.001554, 0.001554, 0.749709], "label": "S", "properties": {"magmom": -0.012}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.316966776744, 0.22412956985699997, 42.861218444139]}, {"abc": [0.003706, 0.003706, 0.624305], "label": "S", "properties": {"magmom": -0.003}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.27402269152799996, 0.193763481205, 35.700537621671]}, {"abc": [0.001983, 0.001983, 0.812128], "label": "S", "properties": {"magmom": -0.004}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.34460822886799997, 0.243675045894, 46.430826095028]}, {"abc": [0.001053, 0.001053, 0.874803], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.36667895362799996, 0.259281422469, 50.010151263273]}, {"abc": [0.999224, 0.999224, 0.937645], "label": "S", "properties": {"magmom": -0.002}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.562211581712, 3.2259713348449996, 57.213286501459]}], "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_Cu9S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   16.22725119\n_cell_length_b   16.22725119\n_cell_length_c   16.22725074\n_cell_angle_alpha   13.71040695\n_cell_angle_beta   13.71040695\n_cell_angle_gamma   13.71040887\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu9S5\n_chemical_formula_sum   'Cu9 S5'\n_cell_volume   208.87335682\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  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.05204100  0.05204100  0.05204100  1.0\n  Cu  Cu2  1  0.94795900  0.94795900  0.94795900  1.0\n  Cu  Cu3  1  0.13705000  0.13705000  0.13705000  1.0\n  Cu  Cu4  1  0.86295000  0.86295000  0.86295000  1.0\n  Cu  Cu5  1  0.24811000  0.24811000  0.24811000  1.0\n  Cu  Cu6  1  0.75189000  0.75189000  0.75189000  1.0\n  Cu  Cu7  1  0.35171000  0.35171000  0.35171000  1.0\n  Cu  Cu8  1  0.64829000  0.64829000  0.64829000  1.0\n  S  S9  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S10  1  0.20116800  0.20116800  0.20116800  1.0\n  S  S11  1  0.79883200  0.79883200  0.79883200  1.0\n  S  S12  1  0.40013100  0.40013100  0.40013100  1.0\n  S  S13  1  0.59986900  0.59986900  0.59986900  1.0\n", "composition": {"Cu": 9.0, "S": 5.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu9S5", "identifiers": {"materials_project_id": "mp-542333"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.821285614332644, "energy_above_hull": 0.07221071397321488, "formation_energy_per_atom": -0.15501172430803528, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0064678, "volume": 208.87335682228067}, "record_id": "mp-542333", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 16.22725118507719, "alpha": 13.710406946159573, "b": 16.22725118507719, "beta": 13.710406946159573, "c": 16.227250740936523, "gamma": 13.710408872353304, "matrix": [[16.111242, -1.936895, 0.0], [16.111242, 1.936895, 0.0], [15.878388, 0.0, 3.346709]], "pbc": [true, true, true], "volume": 208.87335682228067}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [24.050436, 0.0, 1.6733545]}, {"abc": [0.052041, 0.052041, 0.052041], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.5032174797519997, 0.0, 0.174166083069]}, {"abc": [0.947959, 0.947959, 0.947959], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [45.597654520248, 0.0, 3.172542916931]}, {"abc": [0.13705, 0.13705, 0.13705], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.5922245076, 0.0, 0.45866646845000003]}, {"abc": [0.86295, 0.86295, 0.86295], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [41.5086474924, 0.0, 2.88804253155]}, {"abc": [0.24811, 0.24811, 0.24811], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [11.93430735192, 0.0, 0.83035196999]}, {"abc": [0.75189, 0.75189, 0.75189], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [36.16656464808, 0.0, 2.51635703001]}, {"abc": [0.35171, 0.35171, 0.35171], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [16.917557691120003, 0.0, 1.17707102239]}, {"abc": [0.64829, 0.64829, 0.64829], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [31.18331430888, 0.0, 2.1696379776100003]}, {"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": [0.201168, 0.201168, 0.201168], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.676356218496, 0.0, 0.673250756112]}, {"abc": [0.798832, 0.798832, 0.798832], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [38.424515781504, 0.0, 2.673458243888]}, {"abc": [0.400131, 0.400131, 0.400131], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [19.246650014232, 0.0, 1.339122018879]}, {"abc": [0.599869, 0.599869, 0.599869], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [28.854221985768, 0.0, 2.007586981121]}], "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_Cu9S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.72508400\n_cell_length_b   7.76895151\n_cell_length_c   8.70338600\n_cell_angle_alpha   77.14160338\n_cell_angle_beta   75.02882752\n_cell_angle_gamma   73.29919110\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu9S5\n_chemical_formula_sum   'Cu18 S10'\n_cell_volume   415.31994909\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  Cu  Cu0  1  0.04636300  0.45440800  0.15008900  1.0\n  Cu  Cu1  1  0.95383000  0.05204600  0.84988900  1.0\n  Cu  Cu2  1  0.04617000  0.94795400  0.15011100  1.0\n  Cu  Cu3  1  0.15148900  0.34935600  0.45349800  1.0\n  Cu  Cu4  1  0.95363700  0.54559200  0.84991100  1.0\n  Cu  Cu5  1  0.44574700  0.55484100  0.34757900  1.0\n  Cu  Cu6  1  0.34769900  0.65194900  0.04360700  1.0\n  Cu  Cu7  1  0.25629200  0.74938300  0.74465800  1.0\n  Cu  Cu8  1  0.15085900  0.84894000  0.44879400  1.0\n  Cu  Cu9  1  0.65047800  0.84888900  0.95419400  1.0\n  Cu  Cu10  1  0.54600100  0.95345900  0.65080200  1.0\n  Cu  Cu11  1  0.45399900  0.04654100  0.34919800  1.0\n  Cu  Cu12  1  0.84914100  0.15106000  0.55120600  1.0\n  Cu  Cu13  1  0.34952200  0.15111100  0.04580600  1.0\n  Cu  Cu14  1  0.65230100  0.34805100  0.95639300  1.0\n  Cu  Cu15  1  0.55425300  0.44515900  0.65242100  1.0\n  Cu  Cu16  1  0.84851100  0.65064400  0.54650200  1.0\n  Cu  Cu17  1  0.74370800  0.25061700  0.25534200  1.0\n  S  S18  1  0.89874300  0.84999100  0.70063100  1.0\n  S  S19  1  0.90256700  0.34968000  0.69954500  1.0\n  S  S20  1  0.09743300  0.65032000  0.30045500  1.0\n  S  S21  1  0.29945600  0.95302200  0.89959000  1.0\n  S  S22  1  0.10125700  0.15000900  0.29936900  1.0\n  S  S23  1  0.49764600  0.25012900  0.50168800  1.0\n  S  S24  1  0.29865100  0.44810100  0.89902000  1.0\n  S  S25  1  0.70134900  0.55189900  0.10098000  1.0\n  S  S26  1  0.50235400  0.74987100  0.49831200  1.0\n  S  S27  1  0.70054400  0.04697800  0.10041000  1.0\n", "composition": {"Cu": 18.0, "S": 10.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu9S5", "identifiers": {"materials_project_id": "mp-684710"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.855300088269317, "energy_above_hull": 0.04966975111607219, "formation_energy_per_atom": -0.17755268716517897, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0002309, "volume": 415.3199490912191}, "record_id": "mp-684710", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.725084, "alpha": 77.14160337790082, "b": 7.768951511243329, "beta": 75.028827520067, "c": 8.703386001913795, "gamma": 73.29919110340136, "matrix": [[6.725084, 0.0, 0.0], [2.232595, 7.441245, 0.0], [2.248372, 1.347591, 8.299262]], "pbc": [true, true, true], "volume": 415.3199490912191}, "properties": {}, "sites": [{"abc": [0.046363, 0.454408, 0.150089], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.6637600033599997, 3.583619843559, 1.2456279343180001]}, {"abc": [0.95383, 0.052046, 0.849889], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.441651141798, 1.532589804669, 7.0534514819180005]}, {"abc": [0.04617, 0.947954, 0.150111], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.7643998582019997, 7.256246195331, 1.245810518082]}, {"abc": [0.151489, 0.349356, 0.453498], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.818378914152, 3.210773411538, 3.7636987184760002]}, {"abc": [0.953637, 0.545592, 0.849911], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [9.542290996639998, 5.205216156441001, 7.053634065682]}, {"abc": [0.445747, 0.554841, 0.347579], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.017908151531, 4.597102149234, 2.8846491866980006]}, {"abc": [0.347699, 0.651949, 0.043607], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.8918878171749998, 4.910076637242001, 0.361905918034]}, {"abc": [0.256292, 0.749383, 0.744658], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [5.070922164189, 6.579836920713, 6.180111842396001]}, {"abc": [0.150859, 0.84894, 0.448794], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.918934509824, 6.9219612855540005, 3.7246589900280003]}, {"abc": [0.650478, 0.848889, 0.954194], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.415127599275, 7.602654273459001, 7.919106004828]}, {"abc": [0.546001, 0.953459, 0.650802], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.263835379532999, 7.971936934436999, 5.4011763081240005]}, {"abc": [0.453999, 0.046541, 0.349198], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [3.9422156204669996, 0.816899065563, 2.898085691876]}, {"abc": [0.849141, 0.15106, 0.551206], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.287116490176, 1.8668747144459998, 4.574603009972]}, {"abc": [0.349522, 0.151111, 0.045806], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.790923400725, 1.186181726541, 0.38015599517200005]}, {"abc": [0.652301, 0.348051, 0.956393], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [7.314163182825, 3.878759362758, 7.937356081966001]}, {"abc": [0.554253, 0.445159, 0.652421], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.188142848469, 4.191733850766, 5.414612813302001]}, {"abc": [0.848511, 0.650644, 0.546502], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [8.387672085848, 5.578062588462, 4.535563281524]}, {"abc": [0.743708, 0.250617, 0.255342], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [6.135128835811, 2.208999079287, 2.1191501576040004]}, {"abc": [0.898743, 0.849991, 0.700631], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [9.517086948789, 7.269155308716, 5.814720234322]}, {"abc": [0.902567, 0.34968, 0.699545], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [8.423370100967999, 3.544755097695, 5.80570723579]}, {"abc": [0.097433, 0.65032, 0.300455], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.782680899032, 5.244080902305, 2.49355476421]}, {"abc": [0.299456, 0.953022, 0.89959], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.164191873874, 8.303949580080001, 7.46593310258]}, {"abc": [0.101257, 0.150009, 0.299369], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.6889640512109998, 1.519680691284, 2.4845417656780002]}, {"abc": [0.497646, 0.250129, 0.501688], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.033129158955, 2.537341404213, 4.163640154256001]}, {"abc": [0.298651, 0.448101, 0.89902], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.030212509219, 4.545940586565001, 7.461202523240001]}, {"abc": [0.701349, 0.551899, 0.10098], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.1758384907810004, 4.242895413435001, 0.83805947676]}, {"abc": [0.502354, 0.749871, 0.498312], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [6.1729218410449995, 6.251494595786999, 4.135621845744]}, {"abc": [0.700544, 0.046978, 0.10041], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.041859126125999, 0.48488641992, 0.83332889742]}], "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_Cu9S5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.79163200\n_cell_length_b   6.50973005\n_cell_length_c   6.52245544\n_cell_angle_alpha   79.57179134\n_cell_angle_beta   115.73126788\n_cell_angle_gamma   115.97422050\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Cu9S5\n_chemical_formula_sum   'Cu9 S5'\n_cell_volume   199.13637930\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  Cu  Cu0  1  0.00043400  0.97739200  0.67513700  1.0\n  Cu  Cu1  1  0.48200600  0.02571700  0.98780300  1.0\n  Cu  Cu2  1  0.64938100  0.69791700  0.09610600  1.0\n  Cu  Cu3  1  0.14675500  0.81677300  0.42239200  1.0\n  Cu  Cu4  1  0.13554100  0.41924200  0.52407100  1.0\n  Cu  Cu5  1  0.69930300  0.58433300  0.76412300  1.0\n  Cu  Cu6  1  0.88031800  0.27380900  0.83052300  1.0\n  Cu  Cu7  1  0.27689300  0.37476200  0.21926000  1.0\n  Cu  Cu8  1  0.59131400  0.12722900  0.38852900  1.0\n  S  S9  1  0.03649700  0.00303600  0.04053200  1.0\n  S  S10  1  0.57240200  0.76244700  0.40408800  1.0\n  S  S11  1  0.20326400  0.63969600  0.79720100  1.0\n  S  S12  1  0.78955000  0.39250400  0.16323600  1.0\n  S  S13  1  0.40162200  0.20236100  0.60329700  1.0\n", "composition": {"Cu": 9.0, "S": 5.0}, "description": "", "elements": ["Cu", "S"], "formula": "Cu9S5", "identifiers": {"materials_project_id": "mp-685108"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.105923345275024, "energy_above_hull": 0.10337205183035714, "formation_energy_per_atom": -0.12385038645089301, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0022727, "volume": 199.1363793041762}, "record_id": "mp-685108", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.791632, "alpha": 79.57179133528139, "b": 6.509730054935074, "beta": 115.73126787576145, "c": 6.522455435533615, "gamma": 115.97422049579471, "matrix": [[5.791632, 0.0, 0.0], [-2.851045, -5.85219, 0.0], [-2.831729, 0.066315, -5.875316]], "pbc": [true, true, true], "volume": 199.1363793041762}, "properties": {}, "sites": [{"abc": [0.000434, 0.977392, 0.675137], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-4.695880028225, -5.675111978325001, -3.966643218292]}, {"abc": [0.482006, 0.025717, 0.987803], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.07890935186000014, -0.084994614285, -5.8036547707479995]}, {"abc": [0.649381, 0.697917, 0.096106], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.4990368592530001, -4.07796961884, -0.5646531194959999]}, {"abc": [0.146755, 0.816773, 0.422392], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.674805299393, -4.75189985739, -2.481686475872]}, {"abc": [0.135541, 0.419242, 0.524071], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.8943012637369998, -2.418730071615, -3.0790827314359994]}, {"abc": [0.699303, 0.584333, 0.764123], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.22035669584399953, -3.368954922525, -4.489464087868]}, {"abc": [0.880318, 0.273809, 0.830523], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.9660200543039998, -1.5473061589650001, -4.879585070268]}, {"abc": [0.276893, 0.374762, 0.21926], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-0.0856858674540002, -2.17863820188, -1.28822178616]}, {"abc": [0.591314, 0.127229, 0.388529], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.9617286435019998, -0.718802980875, -2.282730650164]}, {"abc": [0.036497, 0.003036, 0.040532], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.08794578065599999, -0.01507936926, -0.23813830811199999]}, {"abc": [0.572402, 0.762447, 0.404088], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-0.0028966752030006315, -4.43518761321, -2.374144691808]}, {"abc": [0.203264, 0.639696, 0.797201], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.9040289860010002, -3.6907561499250003, -4.683807790516]}, {"abc": [0.78955, 0.392504, 0.163236], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.9914963638759997, -2.2861829884200002, -0.9590630825759999]}, {"abc": [0.401622, 0.202361, 0.603297], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.04073289934599966, -1.1442473800350002, -3.5445605168519996]}], "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_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.76786682\n_cell_length_b   3.76786643\n_cell_length_c   16.32657586\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00001237\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu6 S6'\n_cell_volume   200.73205496\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Cu  Cu0  1  0.33333300  0.66666700  0.39365182  1.0\n  Cu  Cu1  1  0.66666700  0.33333300  0.89365182  1.0\n  Cu  Cu2  1  0.66666700  0.33333300  0.60634818  1.0\n  Cu  Cu3  1  0.33333300  0.66666700  0.10634818  1.0\n  Cu  Cu4  1  0.66666700  0.33333300  0.25000000  1.0\n  Cu  Cu5  1  0.33333300  0.66666700  0.75000000  1.0\n  S  S6  1  -0.00000000  -0.00000000  0.43587218  1.0\n  S  S7  1  -0.00000000  -0.00000000  0.93587218  1.0\n  S  S8  1  -0.00000000  -0.00000000  0.56412782  1.0\n  S  S9  1  -0.00000000  -0.00000000  0.06412782  1.0\n  S  S10  1  0.66666700  0.33333300  0.75000000  1.0\n  S  S11  1  0.33333300  0.66666700  0.25000000  1.0\n", "composition": {"Cu": 6.0, "S": 6.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-504"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.7456038135060625, "energy_above_hull": 0.00013018249999774412, "formation_energy_per_atom": -0.27765523557291755, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1e-07, "volume": 200.7320549599949}, "record_id": "mp-504", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.76786682, "alpha": 90.0, "b": 3.767866430507023, "beta": 90.0, "c": 16.32657586, "gamma": 120.00001237455099, "matrix": [[3.76786682, -0.0, -0.0], [-1.88393392, 3.26306764, -0.0], [-0.0, -0.0, 16.32657586]], "pbc": [true, true, true], "volume": 200.7320549599949}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.39365182], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.223933579958981e-06, 2.17537951435588, 6.426986301657064]}, {"abc": [0.666667, 0.333333, 0.89365182], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8839351239335804, 1.08768812564412, 14.590274231657064]}, {"abc": [0.666667, 0.333333, 0.60634818], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8839351239335804, 1.08768812564412, 9.899589558342933]}, {"abc": [0.333333, 0.666667, 0.10634818], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.223933579958981e-06, 2.17537951435588, 1.7363016283429347]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.8839351239335804, 1.08768812564412, 4.081643965]}, {"abc": [0.333333, 0.666667, 0.75], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-2.223933579958981e-06, 2.17537951435588, 12.244931894999999]}, {"abc": [-0.0, -0.0, 0.43587218], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 7.116300212033574]}, {"abc": [-0.0, -0.0, 0.93587218], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 15.279588142033575]}, {"abc": [-0.0, -0.0, 0.56412782], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 9.210275647966423]}, {"abc": [-0.0, -0.0, 0.06412782], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 1.046987717966425]}, {"abc": [0.666667, 0.333333, 0.75], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.8839351239335804, 1.08768812564412, 12.244931894999999]}, {"abc": [0.333333, 0.666667, 0.25], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [-2.223933579958981e-06, 2.17537951435588, 4.081643965]}], "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_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.77527252\n_cell_length_b   3.77527252\n_cell_length_c   16.29290774\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.37020228\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu6 S6'\n_cell_volume   200.35197715\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Cu  Cu0  1  0.66203024  0.33796976  0.60661858  1.0\n  Cu  Cu1  1  0.33796976  0.66203024  0.10661858  1.0\n  Cu  Cu2  1  0.66203024  0.33796976  0.89338142  1.0\n  Cu  Cu3  1  0.63602702  0.36397298  0.25000000  1.0\n  Cu  Cu4  1  0.33796976  0.66203024  0.39338142  1.0\n  Cu  Cu5  1  0.36397298  0.63602702  0.75000000  1.0\n  S  S6  1  0.99584799  0.00415201  0.56423351  1.0\n  S  S7  1  0.69521872  0.30478128  0.75000000  1.0\n  S  S8  1  0.00415201  0.99584799  0.06423351  1.0\n  S  S9  1  0.30478128  0.69521872  0.25000000  1.0\n  S  S10  1  0.99584799  0.00415201  0.93576649  1.0\n  S  S11  1  0.00415201  0.99584799  0.43576649  1.0\n", "composition": {"Cu": 6.0, "S": 6.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-555599"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.754606463365108, "energy_above_hull": 0.0, "formation_energy_per_atom": -0.27778541807291646, "is_stable": true, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0, "volume": 200.35197715119716}, "record_id": "mp-555599", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7752725200957302, "alpha": 90.0, "b": 3.7752725200957302, "beta": 90.0, "c": 16.29290774, "gamma": 120.3702022807766, "matrix": [[1.87706396, -3.27556308, -0.0], [1.87706396, 3.27556308, 0.0], [0.0, -0.0, 16.29290774]], "pbc": [true, true, true], "volume": 200.35197715119716}, "properties": {}, "sites": [{"abc": [0.66203024, 0.33796976, 0.60661858], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, -1.0614805439750783, 9.88358055730981]}, {"abc": [0.33796976, 0.66203024, 0.10661858], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, 1.0614805439750783, 1.7371266873098092]}, {"abc": [0.66203024, 0.33796976, 0.89338142], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, -1.0614805439750783, 14.555781052690191]}, {"abc": [0.63602702, 0.36397298, 0.25], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, -0.8911301691888434, 4.073226935]}, {"abc": [0.33796976, 0.66203024, 0.39338142], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, 1.0614805439750783, 6.40932718269019]}, {"abc": [0.36397298, 0.63602702, 0.75], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.87706396, 0.8911301691888434, 12.219680805]}, {"abc": [0.99584799, 0.00415201, 0.56423351], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, -3.248362738672418, 9.193004522246367]}, {"abc": [0.69521872, 0.30478128, 0.75], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, -1.278902463513715, 12.219680805]}, {"abc": [0.00415201, 0.99584799, 0.06423351], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, 3.248362738672418, 1.0465506522463672]}, {"abc": [0.30478128, 0.69521872, 0.25], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, 1.278902463513715, 4.073226935]}, {"abc": [0.99584799, 0.00415201, 0.93576649], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, -3.248362738672418, 15.246357087753633]}, {"abc": [0.00415201, 0.99584799, 0.43576649], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.87706396, 3.248362738672418, 7.099903217753633]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-C 2c 2", "number": 63, "point_group": "mmm", "symbol": "Cmcm", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.34320212\n_cell_length_b   3.34320212\n_cell_length_c   6.17982000\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000237\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu2 S2'\n_cell_volume   59.81797595\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  Cu  Cu0  1  0.33333300  0.66666700  0.75000000  1.0\n  Cu  Cu1  1  0.66666700  0.33333300  0.25000000  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", "composition": {"Cu": 2.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-558139"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.30829732648835, "energy_above_hull": 0.2860825766666668, "formation_energy_per_atom": 0.00829715859375213, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 2.8e-06, "volume": 59.817975954839724}, "record_id": "mp-558139", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.343202119526278, "alpha": 90.0, "b": 3.343202119526278, "beta": 90.0, "c": 6.17982, "gamma": 120.00000236533558, "matrix": [[-1.671601, -2.895298, 0.0], [-1.671601, 2.895298, 0.0], [0.0, 0.0, -6.17982]], "pbc": [true, true, true], "volume": 59.817975954839724}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.75], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.671601, 0.965101263532, -4.6348650000000005]}, {"abc": [0.666667, 0.333333, 0.25], "label": "Cu", "properties": {"magmom": -0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [-1.671601, -0.965101263532, -1.544955]}, {"abc": [0.0, 0.0, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, -3.08991]}, {"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]}], "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_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.64865238\n_cell_length_b   3.64865238\n_cell_length_c   3.64883597\n_cell_angle_alpha   59.99833552\n_cell_angle_beta   59.99833552\n_cell_angle_gamma   60.00332896\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu1 S1'\n_cell_volume   34.34822658\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  Cu  Cu0  1  0.25000000  0.25000000  0.25000000  1.0\n  S  S1  1  0.00000000  0.00000000  -0.00000000  1.0\n", "composition": {"Cu": 1.0, "S": 1.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-760381"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.6222415752733985, "energy_above_hull": 0.009944081666665383, "formation_energy_per_atom": -0.2678413364062493, "is_stable": false, "ordering": "Unknown", "theoretical": true, "total_magnetization": 2.5e-06, "volume": 34.34822657643533}, "record_id": "mp-760381", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.6486523844911334, "alpha": 59.99833551903026, "b": 3.6486523844911334, "beta": 59.99833551903026, "c": 3.648835973076771, "gamma": 60.003328961939445, "matrix": [[0.0, 2.58011666, 2.57985702], [2.58011666, -0.0, 2.57985702], [2.58011666, 2.58011666, 0.0]], "pbc": [true, true, true], "volume": 34.34822657643533}, "properties": {}, "sites": [{"abc": [0.25, 0.25, 0.25], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.29005833, 1.29005833, 1.28992851]}, {"abc": [0.0, 0.0, -0.0], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F -4 2 3", "number": 216, "point_group": "-43m", "symbol": "F-43m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.45054391\n_cell_length_b   3.45054391\n_cell_length_c   3.45054391\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu1 S1'\n_cell_volume   29.05010314\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  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S1  1  0.50000000  0.50000000  0.50000000  1.0\n", "composition": {"Cu": 1.0, "S": 1.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-1023128"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.465240523913537, "energy_above_hull": 0.12490597166666717, "formation_energy_per_atom": -0.1528794464062475, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0021995, "volume": 29.05010314254594}, "record_id": "mp-1023128", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.4505439134748017, "alpha": 59.99999999999999, "b": 3.4505439134748017, "beta": 59.99999999999999, "c": 3.4505439134748017, "gamma": 59.99999999999999, "matrix": [[0.0, 2.439903, 2.439903], [2.439903, 0.0, 2.439903], [2.439903, 2.439903, 0.0]], "pbc": [true, true, true], "volume": 29.05010314254594}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": 0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.439903, 2.439903, 2.439903]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-F 4 2 3", "number": 225, "point_group": "m-3m", "symbol": "Fm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CuS\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.62300133\n_cell_length_b   3.62300133\n_cell_length_c   5.32035600\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99998782\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS\n_chemical_formula_sum   'Cu1 S1'\n_cell_volume   60.47952419\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  Cu  Cu0  1  0.33333300  0.66666700  0.98421400  1.0\n  S  S1  1  0.66666700  0.33333300  0.89164600  1.0\n", "composition": {"Cu": 1.0, "S": 1.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS", "identifiers": {"materials_project_id": "mp-1096941"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.62511656690345, "energy_above_hull": 0.29321935666666654, "formation_energy_per_atom": 0.015433938593751861, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0040488, "volume": 60.4795241933915}, "record_id": "mp-1096941", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.623001333193517, "alpha": 90.0, "b": 3.623001333193517, "beta": 90.0, "c": 5.320356, "gamma": 119.99998782347588, "matrix": [[1.811501, -3.137611, 0.0], [1.811501, 3.137611, 0.0], [0.0, 0.0, 5.320356]], "pbc": [true, true, true], "volume": 60.4795241933915}, "properties": {}, "sites": [{"abc": [0.333333, 0.666667, 0.984214], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.811501, 1.045872425074, 5.236368860184]}, {"abc": [0.666667, 0.333333, 0.891646], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.811501, -1.045872425074, 4.743874145976]}], "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_CuS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.77919803\n_cell_length_b   5.77912311\n_cell_length_c   5.77931416\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   89.99957855\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS2\n_chemical_formula_sum   'Cu4 S8'\n_cell_volume   193.02156187\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  Cu  Cu0  1  -0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  -0.00000000  0.00000000  -0.00000000  1.0\n  Cu  Cu2  1  0.50000000  0.50000000  -0.00000000  1.0\n  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0\n  S  S4  1  0.10072117  0.60072642  0.89928033  1.0\n  S  S5  1  0.89927883  0.39927358  0.10071967  1.0\n  S  S6  1  0.39927683  0.10072642  0.89928433  1.0\n  S  S7  1  0.89927883  0.10072642  0.60071967  1.0\n  S  S8  1  0.60072317  0.60072642  0.60071567  1.0\n  S  S9  1  0.39927683  0.39927358  0.39928433  1.0\n  S  S10  1  0.10072117  0.89927358  0.39928033  1.0\n  S  S11  1  0.60072317  0.89927358  0.10071567  1.0\n", "composition": {"Cu": 4.0, "S": 8.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS2", "identifiers": {"materials_project_id": "mp-1068"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.3935192339282665, "energy_above_hull": 0.009138932673611322, "formation_energy_per_atom": -0.1760513460416675, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 1.7e-06, "volume": 193.02156187341402}, "record_id": "mp-1068", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.779198030040965, "alpha": 90.0, "b": 5.77912311, "beta": 89.99957855403383, "c": 5.77931416003725, "gamma": 90.0, "matrix": [[2.176e-05, 5.77919803, 0.0], [0.0, 0.0, 5.77912311], [5.77931416, 2.075e-05, 0.0]], "pbc": [true, true, true], "volume": 193.02156187341402}, "properties": {}, "sites": [{"abc": [-0.0, 0.5, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.88965708, 1.0375e-05, 2.889561555]}, {"abc": [-0.0, 0.0, -0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, -0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.088e-05, 2.889599015, 2.889561555]}, {"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.88966796, 2.88960939, 0.0]}, {"abc": [0.10072117, 0.60072642, 0.89928033], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.1972257366711325, 0.5821062473101426, 3.4716719366095656]}, {"abc": [0.89927883, 0.39927358, 0.10071967], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5821101833288681, 5.197112532689857, 2.307451173390434]}, {"abc": [0.39927683, 0.10072642, 0.89928433], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [5.197255350498933, 2.3075185295104927, 0.5821103816095662]}, {"abc": [0.89927883, 0.10072642, 0.60071967], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.4717672633288683, 5.197122907689857, 0.5821103816095662]}, {"abc": [0.60072317, 0.60072642, 0.60071567], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.471737649501067, 3.471710625489507, 3.4716719366095656]}, {"abc": [0.39927683, 0.39927358, 0.39928433], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.307598270498934, 2.3075081545104927, 2.307451173390434]}, {"abc": [0.10072117, 0.89927358, 0.39928033], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.3075686566711324, 0.5820958723101426, 5.197012728390433]}, {"abc": [0.60072317, 0.89927358, 0.10071567], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.5820805695010663, 3.471700250489507, 5.197012728390433]}], "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_CuS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.71397310\n_cell_length_b   3.71397310\n_cell_length_c   4.97738304\n_cell_angle_alpha   75.59431129\n_cell_angle_beta   75.59431129\n_cell_angle_gamma   106.30647362\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS2\n_chemical_formula_sum   'Cu1 S2'\n_cell_volume   59.95598015\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  Cu  Cu0  1  0.72294600  0.27705400  0.50000000  1.0\n  S  S1  1  0.94807200  0.92267500  0.21964800  1.0\n  S  S2  1  0.07732500  0.05192800  0.78035200  1.0\n", "composition": {"Cu": 1.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS2", "identifiers": {"materials_project_id": "mp-684604"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.5361107535920655, "energy_above_hull": 0.09972548333333364, "formation_energy_per_atom": -0.08546479538194518, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0016009, "volume": 59.955980153637455}, "record_id": "mp-684604", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.7139731027485916, "alpha": 75.594311286335, "b": 3.7139731027485916, "beta": 75.594311286335, "c": 4.977383038969877, "gamma": 106.3064736235224, "matrix": [[2.972078, 2.227184, 0.0], [-2.972078, 2.227184, 0.0], [0.0, 2.064951, 4.528832]], "pbc": [true, true, true], "volume": 59.955980153637455}, "properties": {}, "sites": [{"abc": [0.722946, 0.277054, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.3252258035759998, 3.2596594999999997, 2.264416]}, {"abc": [0.948072, 0.922675, 0.219648], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.07548186496600007, 4.620060143696, 0.9947488911360002]}, {"abc": [0.077325, 0.051928, 0.780352], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.07548186496600001, 1.8992588563040003, 3.5340831088640003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "C 2y", "number": 5, "point_group": "2", "symbol": "C2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CuS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.59231407\n_cell_length_b   4.69742684\n_cell_length_c   5.80153229\n_cell_angle_alpha   90.00103458\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00002179\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   CuS2\n_chemical_formula_sum   'Cu2 S4'\n_cell_volume   97.89872550\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  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0\n  Cu  Cu1  1  0.00000000  -0.00000000  -0.00000000  1.0\n  S  S2  1  0.49999997  0.32834899  0.89565642  1.0\n  S  S3  1  0.00000003  0.17164901  0.39565843  1.0\n  S  S4  1  -0.00000003  0.82835099  0.60434157  1.0\n  S  S5  1  0.50000003  0.67165101  0.10434358  1.0\n", "composition": {"Cu": 2.0, "S": 4.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS2", "identifiers": {"materials_project_id": "mp-849086"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.331230770930556, "energy_above_hull": 0.004899086840277178, "formation_energy_per_atom": -0.18029119187500106, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 97.89872550147206}, "record_id": "mp-849086", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.5923140700000626, "alpha": 90.00103457930264, "b": 4.697426840560651, "beta": 89.99999999997213, "c": 5.801532290019729, "gamma": 90.00002178571094, "matrix": [[-6.7e-07, 0.0, 3.59231407], [4.69742684, -7.257e-05, -9.1e-07], [-1.513e-05, 5.80153229, 0.0]], "pbc": [true, true, true], "volume": 97.89872550147206}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.3487055199999998, 2.9007298599999998, 1.7961565800000001]}, {"abc": [0.0, -0.0, -0.0], "label": "Cu", "properties": {}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.49999997, 0.32834899, 0.89565642], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.5423814722312772, 5.1961558130895975, 1.796156628432997]}, {"abc": [3e-08, 0.17164901, 0.39565843], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.8063026803213624, 2.295412700887049, -4.8431176999999986e-08]}, {"abc": [-3e-08, 0.82835099, 0.60434157], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.891109029678638, 3.506047019112951, -8.615688229999999e-07]}, {"abc": [0.50000003, 0.67165101, 0.10434358], "label": "S", "properties": {}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.1550295677687235, 0.6053039069104026, 1.7961565315670032]}], "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_CuS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   3.55153800\n_cell_length_b   3.55153800\n_cell_length_c   4.16561600\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   CuS2\n_chemical_formula_sum   'Cu1 S2'\n_cell_volume   52.54267319\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  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0\n  S  S1  1  0.00000000  0.50000000  0.16044200  1.0\n  S  S2  1  0.50000000  0.00000000  0.83955800  1.0\n", "composition": {"Cu": 1.0, "S": 2.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS2", "identifiers": {"materials_project_id": "mp-850099"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 4.035024739003344, "energy_above_hull": 0.5368543333333342, "formation_energy_per_atom": 0.3516640546180554, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0026286, "volume": 52.54267318712817}, "record_id": "mp-850099", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 3.551538, "alpha": 90.0, "b": 3.551538, "beta": 90.0, "c": 4.165616, "gamma": 90.0, "matrix": [[3.551538, 0.0, 0.0], [0.0, 3.551538, 0.0], [0.0, 0.0, 4.165616]], "pbc": [true, true, true], "volume": 52.54267318712817}, "properties": {}, "sites": [{"abc": [0.5, 0.5, 0.5], "label": "Cu", "properties": {"magmom": 0.0}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [1.775769, 1.775769, 2.082808]}, {"abc": [0.0, 0.5, 0.160442], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.0, 1.775769, 0.668339762272]}, {"abc": [0.5, 0.0, 0.839558], "label": "S", "properties": {"magmom": 0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [1.775769, 0.0, 3.4972762377280002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Tetragonal", "hall": "P -4 -2", "number": 115, "point_group": "-42m", "symbol": "P-4m2", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_CuS2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.56321100\n_cell_length_b   5.66428800\n_cell_length_c   7.03127400\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   CuS2\n_chemical_formula_sum   'Cu4 S8'\n_cell_volume   221.56689986\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  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0\n  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0\n  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0\n  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0\n  S  S4  1  0.61050600  0.11239700  0.07346900  1.0\n  S  S5  1  0.11050600  0.38760300  0.92653100  1.0\n  S  S6  1  0.38949400  0.61239700  0.42653100  1.0\n  S  S7  1  0.88949400  0.88760300  0.57346900  1.0\n  S  S8  1  0.11050600  0.11239700  0.42653100  1.0\n  S  S9  1  0.61050600  0.38760300  0.57346900  1.0\n  S  S10  1  0.88949400  0.61239700  0.07346900  1.0\n  S  S11  1  0.38949400  0.88760300  0.92653100  1.0\n", "composition": {"Cu": 4.0, "S": 8.0}, "description": "", "elements": ["Cu", "S"], "formula": "CuS2", "identifiers": {"materials_project_id": "mp-1147712"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.8274848147599165, "energy_above_hull": 0.039730477500000916, "formation_energy_per_atom": -0.1454598012152779, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0148119, "volume": 221.5668998563784}, "record_id": "mp-1147712", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.563211, "alpha": 90.0, "b": 5.664288, "beta": 90.0, "c": 7.031274, "gamma": 90.0, "matrix": [[5.563211, 0.0, 0.0], [0.0, 5.664288, 0.0], [0.0, 0.0, 7.031274]], "pbc": [true, true, true], "volume": 221.5668998563784}, "properties": {}, "sites": [{"abc": [0.5, 0.0, 0.5], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.7816055, 0.0, 3.515637]}, {"abc": [0.0, 0.5, 0.5], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 2.832144, 3.515637]}, {"abc": [0.5, 0.5, 0.0], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [2.7816055, 2.832144, 0.0]}, {"abc": [0.0, 0.0, 0.0], "label": "Cu", "properties": {"magmom": -0.001}, "species": [{"element": "Cu", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.610506, 0.112397, 0.073469], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.396373694766, 0.636648978336, 0.516580669506]}, {"abc": [0.110506, 0.387603, 0.926531], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.614768194766, 2.1954950216639997, 6.514693330494]}, {"abc": [0.389494, 0.612397, 0.426531], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.166837305234, 3.468792978336, 2.9990563304939997]}, {"abc": [0.889494, 0.887603, 0.573469], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.948442805234, 5.027639021664, 4.032217669506]}, {"abc": [0.110506, 0.112397, 0.426531], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [0.614768194766, 0.636648978336, 2.9990563304939997]}, {"abc": [0.610506, 0.387603, 0.573469], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [3.396373694766, 2.1954950216639997, 4.032217669506]}, {"abc": [0.889494, 0.612397, 0.073469], "label": "S", "properties": {"magmom": -0.0}, "species": [{"element": "S", "occu": 1.0}], "xyz": [4.948442805234, 3.468792978336, 0.516580669506]}, {"abc": [0.389494, 0.887603, 0.926531], "label": "S", "properties": {"magmom": -0.001}, "species": [{"element": "S", "occu": 1.0}], "xyz": [2.166837305234, 5.027639021664, 6.514693330494]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2ab", "number": 61, "point_group": "mmm", "symbol": "Pbca", "symprec": 0.1, "version": "2.7.0"}}}