{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10183","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10181","results":[{"id":"mp-28665","created_at":"2022-09-04T14:39:16.479578Z","structure_string":"Nd2 Si4 Ru2\n1.0\n4.069880 0.000000 0.000000\n0.000000 4.511039 0.000000\n0.000000 1.711581 8.135918\nNd Si Ru\n2 4 2\ndirect\n0.250000 0.584403 0.800132 Nd\n0.750000 0.415597 0.199868 Nd\n0.250000 0.332770 0.490869 Si\n0.750000 0.667230 0.509131 Si\n0.750000 0.036434 0.909003 Si\n0.250000 0.963566 0.090997 Si\n0.750000 0.120518 0.612160 Ru\n0.250000 0.879482 0.387840 Ru\n","nsites":8,"nelements":3,"elements":["Nd","Si","Ru"],"chemical_system":"Nd-Ru-Si","density":6.703122750759636,"density_atomic":0.05355810941324448,"volume":149.3704704599163,"volume_molar":11.244124981212975,"formula_full":"Nd2 Si4 Ru2","formula_reduced":"NdSi2Ru","formula_anonymous":"ABC2","energy":-56.22105069,"energy_per_atom":-7.02763133625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.50505069,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.58e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.408000Z","spacegroup":11},{"id":"mp-1101919","created_at":"2022-09-04T14:39:23.769494Z","structure_string":"Lu4 Si4 Pt4\n1.0\n4.244416 0.000000 0.000000\n0.000000 6.866864 0.000000\n0.000000 0.000000 7.413309\nLu Si Pt\n4 4 4\ndirect\n0.250000 0.996647 0.800540 Lu\n0.250000 0.496647 0.699460 Lu\n0.750000 0.003353 0.199460 Lu\n0.750000 0.503353 0.300540 Lu\n0.250000 0.814505 0.411260 Si\n0.250000 0.314505 0.088740 Si\n0.750000 0.185495 0.588740 Si\n0.750000 0.685495 0.911260 Si\n0.250000 0.201915 0.413665 Pt\n0.250000 0.701915 0.086335 Pt\n0.750000 0.798085 0.586335 Pt\n0.750000 0.298085 0.913665 Pt\n","nsites":12,"nelements":3,"elements":["Lu","Si","Pt"],"chemical_system":"Lu-Pt-Si","density":12.239187588597483,"density_atomic":0.055538322011709766,"volume":216.0670248098224,"volume_molar":10.843216974993025,"formula_full":"Lu4 Si4 Pt4","formula_reduced":"LuSiPt","formula_anonymous":"ABC","energy":-78.57906759,"energy_per_atom":-6.548255632499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.57906759,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015551,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.846000Z","spacegroup":62},{"id":"mp-1190548","created_at":"2022-09-04T14:39:16.351638Z","structure_string":"Na4 U4 O14\n1.0\n3.943349 6.590428 0.000000\n-3.943349 6.590428 0.000000\n0.000000 2.417984 6.482266\nNa U O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.741423 0.258577 0.500000 Na\n0.258577 0.741423 0.500000 Na\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.243504 0.243504 0.539148 U\n0.756496 0.756496 0.460852 U\n0.228939 0.228939 0.883575 O\n0.771061 0.771061 0.116425 O\n0.961110 0.558306 0.679741 O\n0.558306 0.961110 0.679741 O\n0.038890 0.441694 0.320259 O\n0.441694 0.038890 0.320259 O\n0.178460 0.626976 0.904025 O\n0.626976 0.178460 0.904025 O\n0.821540 0.373024 0.095975 O\n0.373024 0.821540 0.095975 O\n0.908994 0.908994 0.362633 O\n0.091006 0.091006 0.637367 O\n0.395135 0.395135 0.440679 O\n0.604865 0.604865 0.559321 O\n","nsites":22,"nelements":3,"elements":["Na","U","O"],"chemical_system":"Na-O-U","density":6.249645524448974,"density_atomic":0.06529606379184104,"volume":336.9268945542315,"volume_molar":9.222823567433,"formula_full":"Na4 U4 O14","formula_reduced":"Na2U2O7","formula_anonymous":"A2B2C7","energy":-191.83698701000003,"energy_per_atom":-8.719863045909092,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.21898701000003,"band_gap":1.5582000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006461,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.784000Z","spacegroup":12},{"id":"mp-29524","created_at":"2022-09-04T14:39:16.353914Z","structure_string":"K12 Bi4 O12\n1.0\n-5.444966 5.444966 5.444966\n5.444966 -5.444966 5.444966\n5.444966 5.444966 -5.444966\nK Bi O\n12 4 12\ndirect\n0.730654 0.245568 0.730654 K\n0.269346 0.000000 0.514914 K\n0.000000 0.269346 0.514914 K\n0.485086 0.485086 0.754432 K\n0.000000 0.514914 0.269346 K\n0.514914 0.000000 0.269346 K\n0.485086 0.754432 0.485086 K\n0.269346 0.514914 0.000000 K\n0.514914 0.269346 0.000000 K\n0.730654 0.730654 0.245568 K\n0.245568 0.730654 0.730654 K\n0.754432 0.485086 0.485086 K\n0.296292 0.296292 0.296292 Bi\n0.000000 0.703708 0.000000 Bi\n0.703708 0.000000 0.000000 Bi\n0.000000 0.000000 0.703708 Bi\n0.471685 0.471685 0.261805 O\n0.000000 0.790121 0.528315 O\n0.790121 0.000000 0.528315 O\n0.209879 0.738195 0.209879 O\n0.000000 0.528315 0.790121 O\n0.528315 0.000000 0.790121 O\n0.471685 0.261805 0.471685 O\n0.790121 0.528315 0.000000 O\n0.528315 0.790121 0.000000 O\n0.209879 0.209879 0.738195 O\n0.738195 0.209879 0.209879 O\n0.261805 0.471685 0.471685 O\n","nsites":28,"nelements":3,"elements":["K","Bi","O"],"chemical_system":"Bi-K-O","density":3.849928458169814,"density_atomic":0.04336232132205031,"volume":645.7218881813329,"volume_molar":13.88795750871774,"formula_full":"K12 Bi4 O12","formula_reduced":"K3BiO3","formula_anonymous":"AB3C3","energy":-135.42170049,"energy_per_atom":-4.836489303214286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.17770049000002,"band_gap":2.9552,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.9e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.759000Z","spacegroup":217},{"id":"mp-11652","created_at":"2022-09-04T14:39:19.431266Z","structure_string":"Yb3 Pb1 O1\n1.0\n4.795643 0.000000 0.000000\n0.000000 4.795643 0.000000\n0.000000 0.000000 4.795643\nYb Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Yb","Pb","O"],"chemical_system":"O-Pb-Yb","density":11.176333980633883,"density_atomic":0.04533456651908039,"volume":110.29111743895473,"volume_molar":13.283772675901524,"formula_full":"Yb3 Pb1 O1","formula_reduced":"Yb3PbO","formula_anonymous":"ABC3","energy":-22.49786992,"energy_per_atom":-4.4995739839999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.81086992,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.68e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.661000Z","spacegroup":221},{"id":"mp-1079380","created_at":"2022-09-04T14:39:20.197777Z","structure_string":"Pu2 Fe2 C4\n1.0\n3.410402 0.000000 0.000000\n0.000000 3.410402 0.000000\n0.000000 0.000000 7.341770\nPu Fe C\n2 2 4\ndirect\n0.000000 0.500000 0.675390 Pu\n0.500000 0.000000 0.324610 Pu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.165015 C\n0.500000 0.000000 0.834985 C\n0.000000 0.500000 0.363833 C\n0.500000 0.000000 0.636167 C\n","nsites":8,"nelements":3,"elements":["Pu","Fe","C"],"chemical_system":"C-Fe-Pu","density":12.596011930611754,"density_atomic":0.09368672623896421,"volume":85.3909654137622,"volume_molar":6.427955166924596,"formula_full":"Pu2 Fe2 C4","formula_reduced":"PuFeC2","formula_anonymous":"ABC2","energy":-80.67282217,"energy_per_atom":-10.08410277125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.67282217,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.8667757,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.230000Z","spacegroup":129},{"id":"mp-28323","created_at":"2022-09-04T14:39:23.183029Z","structure_string":"Pd4 Cl4 O2\n1.0\n-3.239378 3.239378 5.024187\n3.239378 -3.239378 5.024187\n3.239378 3.239378 -5.024187\nPd Cl O\n4 4 2\ndirect\n0.375000 0.125000 0.250000 Pd\n0.875000 0.125000 0.250000 Pd\n0.875000 0.625000 0.750000 Pd\n0.875000 0.125000 0.750000 Pd\n0.705245 0.705245 0.000000 Cl\n0.455245 0.955245 0.500000 Cl\n0.294755 0.294755 0.000000 Cl\n0.044755 0.544755 0.500000 Cl\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n","nsites":10,"nelements":3,"elements":["Pd","Cl","O"],"chemical_system":"Cl-O-Pd","density":4.720441029724281,"density_atomic":0.04741884335856829,"volume":210.8866284312914,"volume_molar":12.699889608150547,"formula_full":"Pd4 Cl4 O2","formula_reduced":"Pd2Cl2O","formula_anonymous":"AB2C2","energy":-46.15048607,"energy_per_atom":-4.615048607,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.32048607,"band_gap":0.6939000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.3e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:36.971000Z","spacegroup":141},{"id":"mp-554123","created_at":"2022-09-04T14:39:20.226957Z","structure_string":"Ba2 Mn4 O16\n1.0\n0.000000 5.833452 8.017207\n4.273697 0.000000 8.017207\n4.273697 5.833452 0.000000\nBa Mn O\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.977656 0.977656 0.522344 Mn\n0.522344 0.522344 0.977656 Mn\n0.272344 0.272344 0.727656 Mn\n0.727656 0.727656 0.272344 Mn\n0.801990 0.534362 0.161611 O\n0.448010 0.715638 0.088389 O\n0.747963 0.088389 0.715638 O\n0.595522 0.334638 0.130440 O\n0.161611 0.502037 0.801990 O\n0.502037 0.161611 0.534362 O\n0.939401 0.130440 0.334638 O\n0.130440 0.939401 0.595522 O\n0.715638 0.448010 0.747963 O\n0.915362 0.654478 0.310599 O\n0.334638 0.595522 0.939401 O\n0.654478 0.915362 0.119560 O\n0.310599 0.119560 0.915362 O\n0.534362 0.801990 0.502037 O\n0.119560 0.310599 0.654478 O\n0.088389 0.747963 0.448010 O\n","nsites":22,"nelements":3,"elements":["Ba","Mn","O"],"chemical_system":"Ba-Mn-O","density":3.1171485128663687,"density_atomic":0.05503515976278151,"volume":399.7444559955268,"volume_molar":10.94235173652131,"formula_full":"Ba2 Mn4 O16","formula_reduced":"BaMn2O8","formula_anonymous":"AB2C8","energy":-153.04508034000003,"energy_per_atom":-6.9565945609090925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-135.38108034,"band_gap":1.6758,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002294,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.420000Z","spacegroup":70},{"id":"mp-1104125","created_at":"2022-09-04T14:39:19.452755Z","structure_string":"Y4 Cd2 Se8\n1.0\n0.000000 5.916320 5.916320\n5.916320 0.000000 5.916320\n5.916320 5.916320 0.000000\nY Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.854417 0.381861 0.381861 Se\n0.381861 0.854417 0.381861 Se\n0.381861 0.381861 0.854417 Se\n0.381861 0.381861 0.381861 Se\n0.395583 0.868139 0.868139 Se\n0.868139 0.395583 0.868139 Se\n0.868139 0.868139 0.395583 Se\n0.868139 0.868139 0.868139 Se\n","nsites":14,"nelements":3,"elements":["Y","Cd","Se"],"chemical_system":"Cd-Se-Y","density":4.859724906303604,"density_atomic":0.03380205251952687,"volume":414.1760324143759,"volume_molar":17.81590261869782,"formula_full":"Y4 Cd2 Se8","formula_reduced":"Y2CdSe4","formula_anonymous":"AB2C4","energy":-80.71281295,"energy_per_atom":-5.765200925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.93681295,"band_gap":0.6103999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006794,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.599000Z","spacegroup":227},{"id":"mp-1203830","created_at":"2022-09-04T14:39:16.365120Z","structure_string":"Ca4 Al8 Si8 O34\n1.0\n-0.086341 0.000000 8.583347\n0.000000 9.401936 0.000000\n-10.338685 -4.700968 -1.957806\nCa Al Si O\n4 8 8 34\ndirect\n0.557954 0.483442 0.331450 Ca\n0.942046 0.151992 0.668550 Ca\n0.442046 0.516558 0.668550 Ca\n0.057954 0.848008 0.331450 Ca\n0.145076 0.782133 0.810984 Al\n0.354924 0.971149 0.189016 Al\n0.854924 0.217867 0.189016 Al\n0.645076 0.028851 0.810984 Al\n0.788661 0.484647 0.593029 Al\n0.711339 0.891618 0.406971 Al\n0.211339 0.515353 0.406971 Al\n0.288661 0.108382 0.593029 Al\n0.808700 0.741970 0.874589 Si\n0.691300 0.867381 0.125411 Si\n0.191300 0.258030 0.125411 Si\n0.308700 0.132619 0.874589 Si\n0.949675 0.706737 0.515427 Si\n0.550325 0.191310 0.484573 Si\n0.050325 0.293263 0.484573 Si\n0.449675 0.808690 0.515427 Si\n0.738504 0.895675 0.861920 O\n0.761496 0.033755 0.138080 O\n0.261496 0.104325 0.138080 O\n0.238504 0.966245 0.861920 O\n0.999302 0.745183 0.886258 O\n0.500698 0.858924 0.113742 O\n0.000698 0.254817 0.113742 O\n0.499302 0.141075 0.886258 O\n0.724836 0.585459 0.742211 O\n0.775164 0.843249 0.257789 O\n0.275164 0.414541 0.257789 O\n0.224836 0.156751 0.742211 O\n0.557040 0.912854 0.650681 O\n0.942960 0.262173 0.349319 O\n0.442960 0.087146 0.349319 O\n0.057040 0.737827 0.650681 O\n0.948514 0.369600 0.604477 O\n0.551486 0.765123 0.395523 O\n0.051486 0.630400 0.395523 O\n0.448514 0.234877 0.604477 O\n0.796793 0.587036 0.493787 O\n0.703207 0.093250 0.506213 O\n0.203207 0.412964 0.506213 O\n0.296793 0.906750 0.493787 O\n0.890453 0.867790 0.501799 O\n0.609547 0.365991 0.498201 O\n0.109547 0.132210 0.498201 O\n0.390453 0.634009 0.501799 O\n0.750000 0.729335 0.000000 O\n0.250000 0.270665 0.000000 O\n0.689033 0.328920 0.181310 O\n0.810967 0.147610 0.818690 O\n0.310967 0.671080 0.818690 O\n0.189033 0.852390 0.181310 O\n","nsites":54,"nelements":4,"elements":["Ca","Al","Si","O"],"chemical_system":"Al-Ca-O-Si","density":2.274173292915995,"density_atomic":0.06459932933410908,"volume":835.9219910892708,"volume_molar":9.322296101331585,"formula_full":"Ca4 Al8 Si8 O34","formula_reduced":"Ca2Al4Si4O17","formula_anonymous":"A2B4C4D17","energy":-420.17629253,"energy_per_atom":-7.78104245425926,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.81829253,"band_gap":0.3223,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9985475,"is_theoretical":false,"updated_at":"2021-11-28T01:34:36.090000Z","spacegroup":15},{"id":"mp-16261","created_at":"2022-09-04T14:39:19.453850Z","structure_string":"Ca1 Ge2 Rh2\n1.0\n-2.093655 2.093655 5.250675\n2.093655 -2.093655 5.250675\n2.093655 2.093655 -5.250675\nCa Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.373904 0.373904 0.000000 Ge\n0.626096 0.626096 0.000000 Ge\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n","nsites":5,"nelements":3,"elements":["Ca","Ge","Rh"],"chemical_system":"Ca-Ge-Rh","density":7.055505926458025,"density_atomic":0.05431060467065107,"volume":92.06305159592436,"volume_molar":11.08833311011598,"formula_full":"Ca1 Ge2 Rh2","formula_reduced":"Ca(GeRh)2","formula_anonymous":"AB2C2","energy":-29.97711503,"energy_per_atom":-5.995423006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.97711503,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011117,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.140000Z","spacegroup":139},{"id":"mp-1202326","created_at":"2022-09-04T14:39:19.450101Z","structure_string":"Ni4 P8 Pb8 O32\n1.0\n15.685082 0.000000 0.000000\n0.000000 5.360636 0.000000\n0.000000 0.004885 8.560951\nNi P Pb O\n4 8 8 32\ndirect\n0.635241 0.783676 0.479076 Ni\n0.135241 0.216324 0.020924 Ni\n0.364759 0.216324 0.520924 Ni\n0.864759 0.783676 0.979076 Ni\n0.664683 0.741192 0.093731 P\n0.164683 0.258808 0.406269 P\n0.335317 0.258808 0.906269 P\n0.835317 0.741192 0.593731 P\n0.925666 0.243297 0.077093 P\n0.425666 0.756703 0.422907 P\n0.074334 0.756703 0.922907 P\n0.574334 0.243297 0.577093 P\n0.492347 0.751133 0.823203 Pb\n0.992347 0.248867 0.676797 Pb\n0.507653 0.248867 0.176797 Pb\n0.007653 0.751133 0.323203 Pb\n0.764109 0.263683 0.318452 Pb\n0.264109 0.736317 0.181548 Pb\n0.235891 0.736317 0.681548 Pb\n0.735891 0.263683 0.818452 Pb\n0.652457 0.493055 0.000541 O\n0.152457 0.506945 0.499459 O\n0.347543 0.506945 0.999459 O\n0.847543 0.493055 0.500541 O\n0.681582 0.668927 0.267414 O\n0.181582 0.331073 0.232586 O\n0.318418 0.331073 0.732586 O\n0.818418 0.668927 0.767414 O\n0.741030 0.898598 0.031990 O\n0.241030 0.101402 0.468010 O\n0.258970 0.101402 0.968010 O\n0.758970 0.898598 0.531990 O\n0.581193 0.896707 0.073205 O\n0.081193 0.103293 0.426795 O\n0.418807 0.103293 0.926795 O\n0.918807 0.896707 0.573205 O\n0.017876 0.320280 0.104105 O\n0.517876 0.679720 0.395895 O\n0.982124 0.679720 0.895895 O\n0.482124 0.320280 0.604105 O\n0.903861 0.149478 0.907386 O\n0.403861 0.850522 0.592614 O\n0.096139 0.850522 0.092614 O\n0.596139 0.149478 0.407386 O\n0.902319 0.012816 0.184193 O\n0.402319 0.987184 0.315807 O\n0.097681 0.987184 0.815807 O\n0.597681 0.012816 0.684193 O\n0.862307 0.459706 0.116624 O\n0.362307 0.540294 0.383376 O\n0.137693 0.540294 0.883376 O\n0.637693 0.459706 0.616624 O\n","nsites":52,"nelements":4,"elements":["Ni","P","Pb","O"],"chemical_system":"Ni-O-P-Pb","density":6.118164588065675,"density_atomic":0.07224008033291568,"volume":719.8220123837068,"volume_molar":8.336287462925279,"formula_full":"Ni4 P8 Pb8 O32","formula_reduced":"NiP2(PbO4)2","formula_anonymous":"AB2C2D8","energy":-372.14856336,"energy_per_atom":-7.156703141538462,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-340.00056336,"band_gap":3.682,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.000626,"is_theoretical":false,"updated_at":"2021-11-28T01:34:37.212000Z","spacegroup":14}]}