{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=80","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=78","results":[{"id":"mp-764731","created_at":"2022-09-04T14:39:22.401343Z","structure_string":"Li8 Ni4 O8 F4\n1.0\n-0.027810 2.918988 4.085069\n-8.687985 2.914156 0.060550\n-0.030994 -2.918679 4.084795\nLi Ni O F\n8 4 8 4\ndirect\n0.995073 0.994665 0.490980 Li\n0.581588 0.832066 0.406514 Li\n0.164662 0.669738 0.347687 Li\n0.741326 0.495446 0.272208 Li\n0.245981 0.494837 0.741731 Li\n0.326616 0.332927 0.168983 Li\n0.425665 0.171224 0.589526 Li\n0.526675 0.995096 0.986980 Li\n0.094241 0.834318 0.907302 Ni\n0.658726 0.672281 0.825419 Ni\n0.823507 0.334264 0.677816 Ni\n0.903425 0.172197 0.080634 Ni\n0.346334 0.824432 0.120280 O\n0.861217 0.825883 0.681592 O\n0.399911 0.674492 0.617998 O\n0.953751 0.500420 0.550145 O\n0.605364 0.325757 0.436860 O\n0.045959 0.324722 0.920457 O\n0.693879 0.174462 0.824384 O\n0.800539 0.000088 0.203010 O\n0.894369 0.664921 0.100311 F\n0.465682 0.501107 0.030690 F\n0.184837 0.164864 0.308006 F\n0.280073 0.000953 0.714618 F\n","nsites":24,"nelements":4,"elements":["Li","Ni","O","F"],"chemical_system":"F-Li-Ni-O","density":3.9612327479662266,"density_atomic":0.11582713602468495,"volume":207.20533049254664,"volume_molar":5.199248610201816,"formula_full":"Li8 Ni4 O8 F4","formula_reduced":"Li2NiO2F","formula_anonymous":"ABC2D2","energy":-132.77089166,"energy_per_atom":-5.532120485833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.26289165999998,"band_gap":0.7120000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0000464,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.718000Z","spacegroup":9},{"id":"mp-768866","created_at":"2022-09-04T14:39:31.936055Z","structure_string":"Sm8 Cu8 O20\n1.0\n3.651564 0.000000 0.000000\n0.000000 11.058912 0.000000\n0.000000 0.000000 12.746842\nSm Cu O\n8 8 20\ndirect\n0.217109 0.042989 0.670232 Sm\n0.213732 0.207910 0.996781 Sm\n0.713732 0.292090 0.496781 Sm\n0.717109 0.457011 0.170232 Sm\n0.282891 0.542989 0.670232 Sm\n0.286268 0.707910 0.996781 Sm\n0.786268 0.792090 0.496781 Sm\n0.782891 0.957011 0.170232 Sm\n0.339626 0.011403 0.385868 Cu\n0.156262 0.236899 0.282286 Cu\n0.656262 0.263101 0.782286 Cu\n0.839626 0.488597 0.885868 Cu\n0.160374 0.511403 0.385868 Cu\n0.343738 0.736899 0.282286 Cu\n0.843738 0.763101 0.782286 Cu\n0.660374 0.988597 0.885868 Cu\n0.277275 0.073632 0.237465 O\n0.722072 0.075324 0.023149 O\n0.369149 0.125246 0.833602 O\n0.723964 0.175709 0.645444 O\n0.215341 0.174396 0.431525 O\n0.715341 0.325604 0.931525 O\n0.223964 0.324291 0.145444 O\n0.869149 0.374754 0.333602 O\n0.222072 0.424676 0.523149 O\n0.777275 0.426368 0.737465 O\n0.222725 0.573632 0.237465 O\n0.777928 0.575324 0.023149 O\n0.130851 0.625246 0.833602 O\n0.776036 0.675709 0.645444 O\n0.284659 0.674396 0.431525 O\n0.784659 0.825604 0.931525 O\n0.276036 0.824291 0.145444 O\n0.630851 0.874754 0.333602 O\n0.277928 0.924676 0.523149 O\n0.722725 0.926368 0.737465 O\n","nsites":36,"nelements":3,"elements":["Sm","Cu","O"],"chemical_system":"Cu-O-Sm","density":6.552628716861187,"density_atomic":0.06993725445026333,"volume":514.7471155820366,"volume_molar":8.610776627330594,"formula_full":"Sm8 Cu8 O20","formula_reduced":"Sm2Cu2O5","formula_anonymous":"A2B2C5","energy":-260.07994944,"energy_per_atom":-7.224443040000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-246.33994944,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0020575,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.718000Z","spacegroup":33},{"id":"mp-1191106","created_at":"2022-09-04T14:39:27.260814Z","structure_string":"Sc4 Fe4 B16\n1.0\n5.767540 0.000000 0.000000\n0.000000 11.133559 0.000000\n0.000000 0.000000 3.227081\nSc Fe B\n4 4 16\ndirect\n0.628432 0.350105 0.000000 Sc\n0.371568 0.649895 0.000000 Sc\n0.128432 0.149895 0.000000 Sc\n0.871568 0.850105 0.000000 Sc\n0.634551 0.089432 0.000000 Fe\n0.365449 0.910568 0.000000 Fe\n0.134551 0.410568 0.000000 Fe\n0.865449 0.589432 0.000000 Fe\n0.788163 0.185345 0.500000 B\n0.211837 0.814655 0.500000 B\n0.288163 0.314655 0.500000 B\n0.711837 0.685345 0.500000 B\n0.864890 0.031040 0.500000 B\n0.135110 0.968959 0.500000 B\n0.364890 0.468960 0.500000 B\n0.635110 0.531041 0.500000 B\n0.886075 0.451874 0.500000 B\n0.113925 0.548126 0.500000 B\n0.386075 0.048126 0.500000 B\n0.613925 0.951874 0.500000 B\n0.977021 0.306222 0.500000 B\n0.022979 0.693778 0.500000 B\n0.477021 0.193778 0.500000 B\n0.522979 0.806222 0.500000 B\n","nsites":24,"nelements":3,"elements":["Sc","Fe","B"],"chemical_system":"B-Fe-Sc","density":4.617134382081999,"density_atomic":0.11581818245552018,"volume":207.2213489381701,"volume_molar":5.199650549094737,"formula_full":"Sc4 Fe4 B16","formula_reduced":"ScFeB4","formula_anonymous":"ABC4","energy":-182.16680233,"energy_per_atom":-7.590283430416666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.16680233,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0367965,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.718000Z","spacegroup":55},{"id":"mp-1097509","created_at":"2022-09-04T14:39:41.322971Z","structure_string":"Zr1 Sc1 Cd2\n1.0\n-5.984689 6.123115 9.205433\n5.984689 -6.123115 9.205433\n5.984689 6.123115 -9.205433\nZr Sc Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.251314 0.000000 0.251314 Cd\n0.748686 0.000000 0.748686 Cd\n","nsites":4,"nelements":3,"elements":["Zr","Sc","Cd"],"chemical_system":"Cd-Sc-Zr","density":0.44426324440108583,"density_atomic":0.0029644339315324044,"volume":1349.330122507497,"volume_molar":203.14639823620476,"formula_full":"Zr1 Sc1 Cd2","formula_reduced":"ZrScCd2","formula_anonymous":"ABC2","energy":-7.12596658,"energy_per_atom":-1.781491645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.12596658,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.3557411,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.720000Z","spacegroup":71},{"id":"mp-1217705","created_at":"2022-09-04T14:39:37.629599Z","structure_string":"Tb2 Ge3\n1.0\n2.214720 -3.836008 0.000000\n2.214720 3.836008 0.000000\n0.000000 0.000000 7.102704\nTb Ge\n2 3\ndirect\n0.666667 0.333333 0.230606 Tb\n0.666667 0.333333 0.769394 Tb\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n","nsites":5,"nelements":2,"elements":["Tb","Ge"],"chemical_system":"Ge-Tb","density":7.371841912259015,"density_atomic":0.04143028880772415,"volume":120.684652313305,"volume_molar":14.535599276047645,"formula_full":"Tb2 Ge3","formula_reduced":"Tb2Ge3","formula_anonymous":"A2B3","energy":-25.6245999,"energy_per_atom":-5.12491998,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.6245999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022342,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.722000Z","spacegroup":187},{"id":"mp-989573","created_at":"2022-09-04T14:39:33.169948Z","structure_string":"Rb2 Br1 Cl6 F1\n1.0\n0.000000 5.125468 5.125468\n5.125468 0.000000 5.125468\n5.125468 5.125468 0.000000\nRb Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Br\n0.258680 0.741320 0.741320 Cl\n0.258680 0.741320 0.258680 Cl\n0.741320 0.258680 0.741320 Cl\n0.741320 0.741320 0.258680 Cl\n0.258680 0.258680 0.741320 Cl\n0.741320 0.258680 0.258680 Cl\n0.000000 0.000000 0.000000 F\n","nsites":10,"nelements":4,"elements":["Rb","Br","Cl","F"],"chemical_system":"Br-Cl-F-Rb","density":2.975543100344912,"density_atomic":0.03713380265728366,"volume":269.29641686019295,"volume_molar":16.217409284957192,"formula_full":"Rb2 Br1 Cl6 F1","formula_reduced":"Rb2BrCl6F","formula_anonymous":"ABC2D6","energy":-28.41605019,"energy_per_atom":-2.841605019,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.27005019,"band_gap":0.9203,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.722000Z","spacegroup":225},{"id":"mp-866693","created_at":"2022-09-04T14:39:06.133155Z","structure_string":"La6 Cr2 W2 S6 O12\n1.0\n4.748880 -8.225301 0.000000\n4.748880 8.225301 0.000000\n0.000000 0.000000 5.630679\nLa Cr W S O\n6 2 2 6 12\ndirect\n0.680373 0.088890 0.250000 La\n0.319627 0.911110 0.750000 La\n0.911110 0.591483 0.250000 La\n0.408517 0.319627 0.250000 La\n0.591483 0.680373 0.750000 La\n0.088890 0.408517 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.045504 0.226793 0.250000 S\n0.954496 0.773207 0.750000 S\n0.773207 0.818712 0.250000 S\n0.181288 0.954496 0.250000 S\n0.818712 0.045504 0.750000 S\n0.226793 0.181288 0.750000 S\n0.839514 0.365925 0.975189 O\n0.160486 0.634075 0.475189 O\n0.634075 0.473589 0.975189 O\n0.526411 0.160486 0.975189 O\n0.473589 0.839514 0.475189 O\n0.365925 0.526411 0.475189 O\n0.160486 0.634075 0.024811 O\n0.839514 0.365925 0.524811 O\n0.365925 0.526411 0.024811 O\n0.473589 0.839514 0.024811 O\n0.526411 0.160486 0.524811 O\n0.634075 0.473589 0.524811 O\n","nsites":28,"nelements":5,"elements":["La","Cr","W","S","O"],"chemical_system":"Cr-La-O-S-W","density":6.377792750455372,"density_atomic":0.0636537906174096,"volume":439.8795378627754,"volume_molar":9.460773194476367,"formula_full":"La6 Cr2 W2 S6 O12","formula_reduced":"La3CrW(SO2)3","formula_anonymous":"ABC3D3E6","energy":-236.26189462,"energy_per_atom":-8.437924807857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-212.12589462,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.722000Z","spacegroup":176},{"id":"mp-865604","created_at":"2022-09-04T14:39:30.338598Z","structure_string":"Li5 Mg1\n1.0\n2.636480 -4.566517 0.000000\n2.636480 4.566517 0.000000\n0.000000 0.000000 4.985976\nLi Mg\n5 1\ndirect\n0.000000 0.665210 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.665210 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.334790 0.334790 0.000000 Li\n0.000000 0.000000 0.500000 Mg\n","nsites":6,"nelements":2,"elements":["Li","Mg"],"chemical_system":"Li-Mg","density":0.8161781664719042,"density_atomic":0.04997600208877567,"volume":120.05762264340001,"volume_molar":12.050065047825301,"formula_full":"Li5 Mg1","formula_reduced":"Li5Mg","formula_anonymous":"AB5","energy":-11.27441545,"energy_per_atom":-1.8790692416666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.27441545,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0035358,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.722000Z","spacegroup":189},{"id":"mp-758979","created_at":"2022-09-04T14:39:06.188298Z","structure_string":"Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n","nsites":42,"nelements":4,"elements":["Li","Ti","Mn","O"],"chemical_system":"Li-Mn-O-Ti","density":4.065781761110568,"density_atomic":0.08922085397238151,"volume":470.74196367814613,"volume_molar":6.749700873591913,"formula_full":"Li4 Ti4 Mn10 O24","formula_reduced":"Li2Ti2Mn5O12","formula_anonymous":"A2B2C5D12","energy":-351.5403487,"energy_per_atom":-8.370008302380953,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-318.3723487,"band_gap":0.4996999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":42.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.723000Z","spacegroup":4},{"id":"mp-1244874","created_at":"2022-09-04T14:39:10.188015Z","structure_string":"Al40 O60\n1.0\n10.160777 -0.213908 -0.415544\n-0.220868 10.346568 -0.266681\n-0.450143 -0.251745 10.536493\nAl O\n40 60\ndirect\n0.397691 0.555422 0.355223 Al\n0.391708 0.018130 0.558085 Al\n0.819816 0.767483 0.603279 Al\n0.018315 0.652530 0.906485 Al\n0.528800 0.726434 0.917822 Al\n0.898689 0.190471 0.713796 Al\n0.347158 0.317820 0.551757 Al\n0.094959 0.932507 0.982795 Al\n0.286420 0.769187 0.018057 Al\n0.959866 0.498321 0.668183 Al\n0.880993 0.692878 0.308473 Al\n0.684803 0.254881 0.112562 Al\n0.777472 0.954827 0.175139 Al\n0.493688 0.766530 0.601477 Al\n0.211691 0.838540 0.714142 Al\n0.961439 0.170355 0.007942 Al\n0.788101 0.389883 0.887118 Al\n0.907676 0.190298 0.299623 Al\n0.531733 0.971824 0.363706 Al\n0.382311 0.272138 0.019537 Al\n0.439411 0.257357 0.309943 Al\n0.822585 0.929000 0.873956 Al\n0.604423 0.711284 0.222515 Al\n0.193033 0.907400 0.295262 Al\n0.234650 0.583882 0.545282 Al\n0.119823 0.163165 0.516215 Al\n0.661442 0.017211 0.672830 Al\n0.454007 0.521626 0.076947 Al\n0.744357 0.454158 0.364431 Al\n0.770559 0.648932 0.012182 Al\n0.129123 0.463971 0.054015 Al\n0.683663 0.639383 0.750300 Al\n0.267862 0.541739 0.788838 Al\n0.179787 0.258875 0.229903 Al\n0.155031 0.222701 0.841381 Al\n0.059628 0.455422 0.370563 Al\n0.488376 0.230916 0.781514 Al\n0.017526 0.886892 0.461424 Al\n0.548418 0.011609 0.971032 Al\n0.678493 0.309019 0.622911 Al\n0.612825 0.879370 0.252125 O\n0.461419 0.146824 0.932972 O\n0.801922 0.909871 0.693786 O\n0.509863 0.690766 0.754047 O\n0.069634 0.319148 0.954369 O\n0.067212 0.194547 0.677771 O\n0.285859 0.155736 0.581791 O\n0.657886 0.287617 0.799109 O\n0.888097 0.991133 0.045751 O\n0.432024 0.638708 0.214677 O\n0.507631 0.096749 0.675842 O\n0.107776 0.023834 0.407425 O\n0.757595 0.152353 0.608243 O\n0.760594 0.418020 0.526504 O\n0.563949 0.921607 0.528401 O\n0.599850 0.634643 0.061836 O\n0.809998 0.762574 0.161790 O\n0.817914 0.285900 0.018357 O\n0.687259 0.526197 0.869192 O\n0.331573 0.206383 0.165904 O\n0.907156 0.549053 0.987950 O\n0.212419 0.848212 0.883231 O\n0.151946 0.640484 0.033994 O\n0.544087 0.360217 0.077485 O\n0.357815 0.882473 0.645484 O\n0.236372 0.674817 0.690282 O\n0.658937 0.695101 0.591480 O\n0.100539 0.407452 0.205973 O\n0.285463 0.447356 0.639672 O\n0.375617 0.617298 0.934593 O\n0.654763 0.078528 0.106274 O\n0.304436 0.425216 0.062711 O\n0.054996 0.522017 0.537928 O\n0.881980 0.363950 0.744742 O\n0.715360 0.765712 0.900397 O\n0.227105 0.525314 0.383204 O\n0.766998 0.299063 0.268863 O\n0.398534 0.658267 0.494366 O\n0.202708 0.889792 0.125440 O\n0.695938 0.612277 0.320334 O\n0.068032 0.786602 0.330331 O\n0.028032 0.170317 0.179242 O\n0.969554 0.816641 0.906732 O\n0.506875 0.331476 0.617315 O\n0.024978 0.275654 0.417709 O\n0.352501 0.944748 0.380395 O\n0.847464 0.033255 0.316775 O\n0.500642 0.419567 0.343089 O\n0.090783 0.529948 0.807317 O\n0.073401 0.885226 0.620726 O\n0.870285 0.639426 0.711503 O\n0.896665 0.103040 0.848538 O\n0.910107 0.526671 0.321574 O\n0.459591 0.858936 0.999400 O\n0.319860 0.300429 0.841429 O\n0.133027 0.092729 0.946425 O\n0.866893 0.792415 0.451725 O\n0.535734 0.139396 0.371488 O\n0.283545 0.277035 0.385300 O\n0.651711 0.988516 0.847325 O\n","nsites":100,"nelements":2,"elements":["Al","O"],"chemical_system":"Al-O","density":3.0657544703640984,"density_atomic":0.09053635590645613,"volume":1104.5286614288063,"volume_molar":6.6516270725786555,"formula_full":"Al40 O60","formula_reduced":"Al2O3","formula_anonymous":"A2B3","energy":-765.4094185,"energy_per_atom":-7.654094185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-724.1894185,"band_gap":3.626,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0081862,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.725000Z","spacegroup":1},{"id":"mp-753879","created_at":"2022-09-04T14:39:31.658694Z","structure_string":"Pr8 S8 O4\n1.0\n7.279301 0.000000 0.000000\n0.000000 7.175555 0.000000\n0.000000 1.294550 8.539765\nPr S O\n8 8 4\ndirect\n0.444089 0.247232 0.136050 Pr\n0.055911 0.747232 0.136050 Pr\n0.860685 0.314525 0.420683 Pr\n0.639315 0.814525 0.420683 Pr\n0.360685 0.185475 0.579317 Pr\n0.139315 0.685475 0.579317 Pr\n0.944089 0.252768 0.863950 Pr\n0.555911 0.752768 0.863950 Pr\n0.775114 0.471885 0.078519 S\n0.724886 0.971885 0.078519 S\n0.140256 0.067824 0.321286 S\n0.359744 0.567824 0.321286 S\n0.640256 0.432176 0.678714 S\n0.859744 0.932176 0.678714 S\n0.275114 0.028115 0.921481 S\n0.224886 0.528115 0.921481 S\n0.585003 0.148286 0.381997 O\n0.914997 0.648286 0.381997 O\n0.085003 0.351714 0.618003 O\n0.414997 0.851714 0.618003 O\n","nsites":20,"nelements":3,"elements":["Pr","S","O"],"chemical_system":"O-Pr-S","density":5.389645678162039,"density_atomic":0.044837242998217654,"volume":446.0577560666482,"volume_molar":13.431112970615496,"formula_full":"Pr8 S8 O4","formula_reduced":"Pr2S2O","formula_anonymous":"AB2C2","energy":-148.76436632,"energy_per_atom":-7.4382183159999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.99236632,"band_gap":2.3612,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.81e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.728000Z","spacegroup":14},{"id":"mp-864666","created_at":"2022-09-04T14:39:35.591011Z","structure_string":"Nd6 Si2 Ag2 S14\n1.0\n5.158770 -8.935252 0.000000\n5.158770 8.935252 0.000000\n0.000000 0.000000 5.785584\nNd Si Ag S\n6 2 2 14\ndirect\n0.125302 0.359856 0.247229 Nd\n0.874698 0.640144 0.747229 Nd\n0.640144 0.765446 0.247229 Nd\n0.234554 0.874698 0.247229 Nd\n0.765446 0.125302 0.747229 Nd\n0.359856 0.234554 0.747229 Nd\n0.333333 0.666667 0.659334 Si\n0.666667 0.333333 0.159334 Si\n0.000000 0.000000 0.313360 Ag\n0.000000 0.000000 0.813360 Ag\n0.333333 0.666667 0.025382 S\n0.666667 0.333333 0.525382 S\n0.410114 0.525083 0.513549 S\n0.589886 0.474917 0.013549 S\n0.474917 0.885031 0.513549 S\n0.114969 0.589886 0.513549 S\n0.885031 0.410114 0.013549 S\n0.525083 0.114969 0.013549 S\n0.093772 0.269360 0.765325 S\n0.906228 0.730640 0.265325 S\n0.730640 0.824412 0.765325 S\n0.175588 0.906228 0.765325 S\n0.824412 0.093772 0.265325 S\n0.269360 0.175588 0.265325 S\n","nsites":24,"nelements":4,"elements":["Nd","Si","Ag","S"],"chemical_system":"Ag-Nd-S-Si","density":4.9385092770830505,"density_atomic":0.04499674219993796,"volume":533.3719470924962,"volume_molar":13.383503928442853,"formula_full":"Nd6 Si2 Ag2 S14","formula_reduced":"Nd3SiAgS7","formula_anonymous":"ABC3D7","energy":-146.11014888,"energy_per_atom":-6.08792287,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-139.06814888,"band_gap":1.7708999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030904,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.734000Z","spacegroup":173}]}