{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=57","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=55","results":[{"id":"mp-754143","created_at":"2022-09-04T14:39:59.679620Z","structure_string":"Li2 V2 W2 O12\n1.0\n5.130117 0.000000 0.000000\n1.282658 6.695874 0.000000\n2.420408 2.578180 6.446358\nLi V W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.046058 0.354176 0.227853 V\n0.953942 0.645824 0.772147 V\n0.451451 0.640417 0.267116 W\n0.548549 0.359583 0.732884 W\n0.170766 0.719707 0.151749 O\n0.314530 0.308373 0.336940 O\n0.757279 0.562316 0.062556 O\n0.257835 0.564860 0.566104 O\n0.560538 0.890881 0.224438 O\n0.048367 0.883489 0.721580 O\n0.951633 0.116511 0.278420 O\n0.439462 0.109119 0.775562 O\n0.242721 0.437684 0.937444 O\n0.742165 0.435140 0.433896 O\n0.685470 0.691627 0.663060 O\n0.829234 0.280293 0.848251 O\n","nsites":18,"nelements":4,"elements":["Li","V","W","O"],"chemical_system":"Li-O-V-W","density":5.0650705162904694,"density_atomic":0.08128745787420043,"volume":221.43637494306444,"volume_molar":7.408450107173728,"formula_full":"Li2 V2 W2 O12","formula_reduced":"LiVWO6","formula_anonymous":"ABCD6","energy":-148.0483961,"energy_per_atom":-8.224910894444443,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.5283961,"band_gap":2.4436,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.72e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.769000Z","spacegroup":2},{"id":"mp-541434","created_at":"2022-09-04T14:39:58.561355Z","structure_string":"V4 H56 S4 O44\n1.0\n6.529637 0.000000 0.000000\n0.000000 11.162702 0.000000\n0.000000 3.803773 13.666249\nV H S O\n4 56 4 44\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.755996 0.042354 0.151440 H\n0.255996 0.457646 0.848560 H\n0.244004 0.957646 0.848560 H\n0.744004 0.542354 0.151440 H\n0.934671 0.146210 0.127405 H\n0.434671 0.353790 0.872595 H\n0.065329 0.853790 0.872595 H\n0.565329 0.646210 0.127405 H\n0.186693 0.794974 0.119815 H\n0.686693 0.705026 0.880185 H\n0.813307 0.205026 0.880185 H\n0.313307 0.294974 0.119815 H\n0.956612 0.798201 0.159445 H\n0.456612 0.701799 0.840555 H\n0.043388 0.201799 0.840555 H\n0.543388 0.298201 0.159445 H\n0.611179 0.878535 0.020231 H\n0.111179 0.621465 0.979769 H\n0.388821 0.121465 0.979769 H\n0.888821 0.378535 0.020231 H\n0.621977 0.963176 0.910337 H\n0.121977 0.536824 0.089663 H\n0.378023 0.036824 0.089663 H\n0.878023 0.463176 0.910337 H\n0.479498 0.799543 0.420877 H\n0.979498 0.700457 0.579123 H\n0.520502 0.200457 0.579123 H\n0.020502 0.299543 0.420877 H\n0.524827 0.742016 0.533486 H\n0.024827 0.757984 0.466514 H\n0.475173 0.257984 0.466514 H\n0.975173 0.242016 0.533486 H\n0.135436 0.003974 0.594358 H\n0.635436 0.496026 0.405642 H\n0.864564 0.996026 0.405642 H\n0.364564 0.503974 0.594358 H\n0.218217 0.864911 0.630580 H\n0.718217 0.635089 0.369420 H\n0.781783 0.135089 0.369420 H\n0.281783 0.364911 0.630580 H\n0.581740 0.963085 0.701948 H\n0.081740 0.536915 0.298052 H\n0.418260 0.036915 0.298052 H\n0.918260 0.463085 0.701948 H\n0.732674 0.869075 0.667450 H\n0.232674 0.630925 0.332550 H\n0.267326 0.130925 0.332550 H\n0.767326 0.369075 0.667450 H\n0.118534 0.915033 0.343298 H\n0.618534 0.584967 0.656702 H\n0.881466 0.084967 0.656702 H\n0.381466 0.415033 0.343298 H\n0.905675 0.855841 0.320718 H\n0.405675 0.644159 0.679282 H\n0.094325 0.144159 0.679282 H\n0.594325 0.355841 0.320718 H\n0.527316 0.827945 0.225687 S\n0.027316 0.672055 0.774313 S\n0.472684 0.172055 0.774313 S\n0.972684 0.327945 0.225687 S\n0.522610 0.967684 0.202952 O\n0.022610 0.532316 0.797048 O\n0.477390 0.032316 0.797048 O\n0.977390 0.467684 0.202952 O\n0.466787 0.790372 0.135763 O\n0.966787 0.709628 0.864237 O\n0.533213 0.209628 0.864237 O\n0.033213 0.290372 0.135763 O\n0.380917 0.774863 0.306441 O\n0.880917 0.725137 0.693559 O\n0.619083 0.225137 0.693559 O\n0.119083 0.274863 0.306441 O\n0.739689 0.781582 0.255017 O\n0.239689 0.718418 0.744983 O\n0.260311 0.218418 0.744983 O\n0.760311 0.281582 0.255017 O\n0.893390 0.062774 0.122599 O\n0.393390 0.437226 0.877401 O\n0.106610 0.937226 0.877401 O\n0.606610 0.562774 0.122599 O\n0.042676 0.815092 0.100370 O\n0.542676 0.684908 0.899630 O\n0.957324 0.184908 0.899630 O\n0.457324 0.315092 0.100370 O\n0.703050 0.929059 0.970157 O\n0.203050 0.570941 0.029843 O\n0.296950 0.070941 0.029843 O\n0.796950 0.429059 0.970157 O\n0.545428 0.817995 0.478011 O\n0.045428 0.682005 0.521989 O\n0.454572 0.182005 0.521989 O\n0.954572 0.317995 0.478011 O\n0.214757 0.938373 0.573992 O\n0.714757 0.561627 0.426008 O\n0.785243 0.061627 0.426008 O\n0.285243 0.438373 0.573992 O\n0.656365 0.948390 0.645350 O\n0.156365 0.551610 0.354650 O\n0.343635 0.051610 0.354650 O\n0.843635 0.448390 0.645350 O\n0.985635 0.882828 0.370856 O\n0.485635 0.617172 0.629144 O\n0.014365 0.117172 0.629144 O\n0.514365 0.382828 0.370856 O\n","nsites":108,"nelements":4,"elements":["V","H","S","O"],"chemical_system":"H-O-S-V","density":1.8211288648824693,"density_atomic":0.10842166113510877,"volume":996.1109142703198,"volume_molar":5.55437049843348,"formula_full":"V4 H56 S4 O44","formula_reduced":"VH14SO11","formula_anonymous":"ABC11D14","energy":-616.94431906,"energy_per_atom":-5.712447398703704,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-579.91631906,"band_gap":5.4739,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9988009,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.800000Z","spacegroup":14},{"id":"mp-5965","created_at":"2022-09-04T14:40:13.516809Z","structure_string":"Tb12 Ga20 O48\n1.0\n-6.221661 6.221661 6.221661\n6.221661 -6.221661 6.221661\n6.221661 6.221661 -6.221661\nTb Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Tb\n0.875000 0.625000 0.250000 Tb\n0.625000 0.875000 0.750000 Tb\n0.250000 0.875000 0.625000 Tb\n0.750000 0.625000 0.875000 Tb\n0.625000 0.250000 0.875000 Tb\n0.125000 0.250000 0.375000 Tb\n0.125000 0.375000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.750000 0.125000 0.375000 Tb\n0.250000 0.375000 0.125000 Tb\n0.375000 0.750000 0.125000 Tb\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.582615 0.905093 0.377053 O\n0.377053 0.582615 0.905093 O\n0.294438 0.322478 0.917385 O\n0.471960 0.594907 0.177522 O\n0.322478 0.905093 0.028040 O\n0.122947 0.028040 0.205562 O\n0.377053 0.294438 0.471960 O\n0.905093 0.377053 0.582615 O\n0.177522 0.205562 0.582615 O\n0.471960 0.377053 0.294438 O\n0.905093 0.028040 0.322478 O\n0.594907 0.917385 0.122947 O\n0.917385 0.122947 0.594907 O\n0.294438 0.471960 0.377053 O\n0.582615 0.177522 0.205562 O\n0.205562 0.582615 0.177522 O\n0.028040 0.322478 0.905093 O\n0.917385 0.294438 0.322478 O\n0.028040 0.205562 0.122947 O\n0.822478 0.794438 0.417385 O\n0.177522 0.471960 0.594907 O\n0.594907 0.177522 0.471960 O\n0.205562 0.122947 0.028040 O\n0.122947 0.594907 0.917385 O\n0.417385 0.094907 0.622947 O\n0.622947 0.417385 0.094907 O\n0.705562 0.677522 0.082615 O\n0.528040 0.405093 0.822478 O\n0.677522 0.094907 0.971960 O\n0.877053 0.971960 0.794438 O\n0.622947 0.705562 0.528040 O\n0.094907 0.622947 0.417385 O\n0.877053 0.405093 0.082615 O\n0.794438 0.877053 0.971960 O\n0.405093 0.822478 0.528040 O\n0.677522 0.082615 0.705562 O\n0.822478 0.528040 0.405093 O\n0.971960 0.794438 0.877053 O\n0.082615 0.705562 0.677522 O\n0.971960 0.677522 0.094907 O\n0.794438 0.417385 0.822478 O\n0.417385 0.822478 0.794438 O\n0.705562 0.528040 0.622947 O\n0.082615 0.877053 0.405093 O\n0.405093 0.082615 0.877053 O\n0.094907 0.971960 0.677522 O\n0.528040 0.622947 0.705562 O\n0.322478 0.917385 0.294438 O\n","nsites":80,"nelements":3,"elements":["Tb","Ga","O"],"chemical_system":"Ga-O-Tb","density":7.014793725364665,"density_atomic":0.08304451703476409,"volume":963.3387351329937,"volume_molar":7.251701828164057,"formula_full":"Tb12 Ga20 O48","formula_reduced":"Tb3Ga5O12","formula_anonymous":"A3B5C12","energy":-591.27068909,"energy_per_atom":-7.390883613625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-558.29468909,"band_gap":3.2791,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0141897,"is_theoretical":false,"updated_at":"2021-11-28T01:34:51.349000Z","spacegroup":230},{"id":"mp-756630","created_at":"2022-09-04T14:40:13.544061Z","structure_string":"Dy4 Al4 O12\n1.0\n5.219458 0.000000 0.000000\n0.000000 5.375738 0.000000\n0.000000 0.000000 7.448725\nDy Al O\n4 4 12\ndirect\n0.013369 0.946119 0.750000 Dy\n0.486631 0.446119 0.750000 Dy\n0.513369 0.553881 0.250000 Dy\n0.986631 0.053881 0.250000 Dy\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.087556 0.477028 0.250000 O\n0.206794 0.206704 0.546245 O\n0.206794 0.206704 0.953755 O\n0.293206 0.706704 0.546245 O\n0.293206 0.706704 0.953755 O\n0.412444 0.977028 0.250000 O\n0.587556 0.022972 0.750000 O\n0.706794 0.293296 0.046245 O\n0.706794 0.293296 0.453755 O\n0.793206 0.793296 0.046245 O\n0.793206 0.793296 0.453755 O\n0.912444 0.522972 0.750000 O\n","nsites":20,"nelements":3,"elements":["Dy","Al","O"],"chemical_system":"Al-Dy-O","density":7.547275593221389,"density_atomic":0.09569396585271153,"volume":208.99959388017453,"volume_molar":6.293124865646228,"formula_full":"Dy4 Al4 O12","formula_reduced":"DyAlO3","formula_anonymous":"ABC3","energy":-167.7504576,"energy_per_atom":-8.38752288,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-159.5064576,"band_gap":5.723000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:47.918000Z","spacegroup":62},{"id":"mp-673798","created_at":"2022-09-04T14:40:13.522545Z","structure_string":"K6 Cl2 O2\n1.0\n5.211862 -5.216767 0.000000\n5.211862 5.216767 0.000000\n0.000000 0.000000 5.275614\nK Cl O\n6 2 2\ndirect\n0.293758 0.706242 0.000000 K\n0.213952 0.197754 0.000000 K\n0.802246 0.786048 0.000000 K\n0.525011 0.977439 0.500000 K\n0.022561 0.474989 0.500000 K\n0.705680 0.294320 0.000000 K\n0.999046 0.000954 0.500000 Cl\n0.496933 0.503067 0.500000 Cl\n0.005548 0.492435 0.000000 O\n0.507565 0.994452 0.000000 O\n","nsites":10,"nelements":3,"elements":["K","Cl","O"],"chemical_system":"Cl-K-O","density":1.953523186375165,"density_atomic":0.03485801435146067,"volume":286.8780734087042,"volume_molar":17.276201390248296,"formula_full":"K6 Cl2 O2","formula_reduced":"K3ClO","formula_anonymous":"ABC3","energy":-36.700712890000005,"energy_per_atom":-3.6700712890000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.09871289,"band_gap":1.0264,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001411,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.594000Z","spacegroup":38},{"id":"mp-778931","created_at":"2022-09-04T14:40:13.838974Z","structure_string":"Cr8 B24 H24 O72\n1.0\n9.312844 0.000000 0.000000\n0.000000 11.764621 0.000000\n0.000000 0.000000 14.274382\nCr B H O\n8 24 24 72\ndirect\n0.343698 0.235510 0.324850 Cr\n0.656302 0.235510 0.824850 Cr\n0.156302 0.264490 0.824850 Cr\n0.843698 0.264490 0.324850 Cr\n0.156302 0.735510 0.675150 Cr\n0.843698 0.735510 0.175150 Cr\n0.343698 0.764490 0.175150 Cr\n0.656302 0.764490 0.675150 Cr\n0.966385 0.147892 0.580703 B\n0.033615 0.147892 0.080703 B\n0.532575 0.144572 0.074306 B\n0.467425 0.144572 0.574306 B\n0.909378 0.245637 0.950230 B\n0.090622 0.245637 0.450230 B\n0.409378 0.254363 0.950230 B\n0.590622 0.254363 0.450230 B\n0.032575 0.355428 0.074306 B\n0.967425 0.355428 0.574306 B\n0.533615 0.352108 0.080703 B\n0.466385 0.352108 0.580703 B\n0.466385 0.647892 0.919297 B\n0.533615 0.647892 0.419297 B\n0.032575 0.644572 0.425694 B\n0.967425 0.644572 0.925694 B\n0.409378 0.745637 0.549770 B\n0.590622 0.745637 0.049770 B\n0.090622 0.754363 0.049770 B\n0.909378 0.754363 0.549770 B\n0.467425 0.855428 0.925694 B\n0.532575 0.855428 0.425694 B\n0.033615 0.852108 0.419297 B\n0.966385 0.852108 0.919297 B\n0.064229 0.983246 0.086860 H\n0.935771 0.983246 0.586860 H\n0.562669 0.022592 0.422535 H\n0.437331 0.022592 0.922535 H\n0.296545 0.203874 0.694542 H\n0.703455 0.203874 0.194542 H\n0.203455 0.296126 0.194542 H\n0.796545 0.296126 0.694542 H\n0.062669 0.477408 0.422535 H\n0.937331 0.477408 0.922535 H\n0.564229 0.516754 0.086860 H\n0.435771 0.516754 0.586860 H\n0.435771 0.483246 0.913140 H\n0.564229 0.483246 0.413140 H\n0.062669 0.522592 0.077465 H\n0.937331 0.522592 0.577465 H\n0.796545 0.703874 0.805458 H\n0.203455 0.703874 0.305458 H\n0.296545 0.796126 0.805458 H\n0.703455 0.796126 0.305458 H\n0.437331 0.977408 0.577465 H\n0.562669 0.977408 0.077465 H\n0.064229 0.016754 0.413140 H\n0.935771 0.016754 0.913140 H\n0.417709 0.047724 0.612972 O\n0.582291 0.047724 0.112972 O\n0.086312 0.053130 0.121607 O\n0.913688 0.053130 0.621607 O\n0.328482 0.108909 0.289404 O\n0.671518 0.108909 0.789404 O\n0.945377 0.145331 0.002561 O\n0.054623 0.145331 0.502561 O\n0.550131 0.148332 0.493941 O\n0.449869 0.148332 0.993941 O\n0.781317 0.175401 0.238623 O\n0.218683 0.175401 0.738623 O\n0.016285 0.235099 0.353548 O\n0.983715 0.235099 0.853548 O\n0.246179 0.250581 0.425409 O\n0.753821 0.250581 0.925409 O\n0.427662 0.246038 0.619459 O\n0.572338 0.246038 0.119459 O\n0.072338 0.253962 0.119459 O\n0.927662 0.253962 0.619459 O\n0.746179 0.249419 0.425409 O\n0.253821 0.249419 0.925409 O\n0.483715 0.264901 0.853548 O\n0.516285 0.264901 0.353548 O\n0.281317 0.324599 0.238623 O\n0.718683 0.324599 0.738623 O\n0.050131 0.351668 0.493941 O\n0.949869 0.351668 0.993941 O\n0.554623 0.354669 0.502561 O\n0.445377 0.354669 0.002561 O\n0.828482 0.391091 0.289404 O\n0.171518 0.391091 0.789404 O\n0.586312 0.446870 0.121607 O\n0.413688 0.446870 0.621607 O\n0.082291 0.452276 0.112972 O\n0.917709 0.452276 0.612972 O\n0.082291 0.547724 0.387028 O\n0.917709 0.547724 0.887028 O\n0.586312 0.553130 0.378393 O\n0.413688 0.553130 0.878393 O\n0.828482 0.608909 0.210596 O\n0.171518 0.608909 0.710596 O\n0.445377 0.645331 0.497439 O\n0.554623 0.645331 0.997439 O\n0.050131 0.648332 0.006059 O\n0.949869 0.648332 0.506059 O\n0.281317 0.675401 0.261377 O\n0.718683 0.675401 0.761377 O\n0.483715 0.735099 0.646452 O\n0.516285 0.735099 0.146452 O\n0.253821 0.750581 0.574591 O\n0.746179 0.750581 0.074591 O\n0.927662 0.746038 0.880541 O\n0.072338 0.746038 0.380541 O\n0.427662 0.753962 0.880541 O\n0.572338 0.753962 0.380541 O\n0.246179 0.749419 0.074591 O\n0.753821 0.749419 0.574591 O\n0.016285 0.764901 0.146452 O\n0.983715 0.764901 0.646452 O\n0.218683 0.824599 0.761377 O\n0.781317 0.824599 0.261377 O\n0.449869 0.851668 0.506059 O\n0.550131 0.851668 0.006059 O\n0.054623 0.854669 0.997439 O\n0.945377 0.854669 0.497439 O\n0.328482 0.891091 0.210596 O\n0.671518 0.891091 0.710596 O\n0.086312 0.946870 0.378393 O\n0.913688 0.946870 0.878393 O\n0.417709 0.952276 0.887028 O\n0.582291 0.952276 0.387028 O\n","nsites":128,"nelements":4,"elements":["Cr","B","H","O"],"chemical_system":"B-Cr-H-O","density":1.9659570800603918,"density_atomic":0.08184504387575148,"volume":1563.9309839495731,"volume_molar":7.357978534585649,"formula_full":"Cr8 B24 H24 O72","formula_reduced":"CrB3(HO3)3","formula_anonymous":"AB3C3D9","energy":-935.29888068,"energy_per_atom":-7.3070225053125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-869.84288068,"band_gap":1.778,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007669,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.613000Z","spacegroup":60},{"id":"mp-29368","created_at":"2022-09-04T14:40:14.280089Z","structure_string":"Th8 Ta8 O36\n1.0\n5.842315 -7.847282 0.000000\n5.842315 7.847282 0.000000\n0.000000 0.000000 7.473531\nTh Ta O\n8 8 36\ndirect\n0.793326 0.206674 0.750000 Th\n0.206674 0.793326 0.250000 Th\n0.238578 0.761422 0.750000 Th\n0.761422 0.238578 0.250000 Th\n0.134453 0.389883 0.487382 Th\n0.865548 0.610117 0.987382 Th\n0.389883 0.134453 0.512618 Th\n0.610117 0.865548 0.012618 Th\n0.991305 0.991305 0.500000 Ta\n0.008695 0.008695 0.000000 Ta\n0.494603 0.505397 0.750000 Ta\n0.505397 0.494603 0.250000 Ta\n0.600345 0.854582 0.501433 Ta\n0.399655 0.145418 0.001433 Ta\n0.854582 0.600345 0.498567 Ta\n0.145418 0.399655 0.998567 Ta\n0.176188 0.176188 0.500000 O\n0.823812 0.823812 0.000000 O\n0.817797 0.817797 0.500000 O\n0.182203 0.182203 0.000000 O\n0.431072 0.431072 0.500000 O\n0.568928 0.568928 0.000000 O\n0.973060 0.026940 0.750000 O\n0.026940 0.973060 0.250000 O\n0.292409 0.490871 0.801431 O\n0.707591 0.509129 0.301431 O\n0.490871 0.292409 0.198569 O\n0.509129 0.707591 0.698569 O\n0.371133 0.791767 0.020133 O\n0.628867 0.208233 0.520133 O\n0.791767 0.371133 0.979867 O\n0.208233 0.628867 0.479867 O\n0.101153 0.852527 0.968937 O\n0.898847 0.147473 0.468937 O\n0.852527 0.101153 0.031063 O\n0.147473 0.898847 0.531063 O\n0.669677 0.966492 0.717036 O\n0.330323 0.033508 0.217036 O\n0.966492 0.669677 0.282964 O\n0.033508 0.330323 0.782964 O\n0.657497 0.978054 0.296518 O\n0.342503 0.021946 0.796518 O\n0.978054 0.657497 0.703482 O\n0.021946 0.342503 0.203482 O\n0.583135 0.107032 0.999798 O\n0.416865 0.892968 0.499798 O\n0.107032 0.583135 0.000202 O\n0.892968 0.416865 0.500202 O\n0.543546 0.697127 0.320996 O\n0.456454 0.302873 0.820996 O\n0.697127 0.543546 0.679004 O\n0.302873 0.456454 0.179004 O\n","nsites":52,"nelements":3,"elements":["Th","Ta","O"],"chemical_system":"O-Ta-Th","density":9.401686169275866,"density_atomic":0.07588278799693951,"volume":685.267388990732,"volume_molar":7.93610898988435,"formula_full":"Th8 Ta8 O36","formula_reduced":"Th2Ta2O9","formula_anonymous":"A2B2C9","energy":-528.92852161,"energy_per_atom":-10.171702338653846,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-504.19652161,"band_gap":3.4214999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0024891,"is_theoretical":false,"updated_at":"2021-11-28T01:34:50.211000Z","spacegroup":20},{"id":"mp-1033359","created_at":"2022-09-04T14:40:00.371198Z","structure_string":"Mg6 Nb1 Bi1 O8\n1.0\n8.898220 -0.000000 0.000000\n0.000000 4.587809 0.000000\n0.000000 0.000000 4.587809\nMg Nb Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267153 -0.000000 0.500000 Mg\n0.732847 0.000000 0.500000 Mg\n0.267153 0.500000 0.000000 Mg\n0.732847 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 Bi\n0.264511 0.000000 0.000000 O\n0.735489 -0.000000 -0.000000 O\n0.275074 0.500000 0.500000 O\n0.724926 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n","nsites":16,"nelements":4,"elements":["Mg","Nb","Bi","O"],"chemical_system":"Bi-Mg-Nb-O","density":5.104351425475792,"density_atomic":0.08542916972711155,"volume":187.28965821755244,"volume_molar":7.049279279239947,"formula_full":"Mg6 Nb1 Bi1 O8","formula_reduced":"Mg6NbBiO8","formula_anonymous":"ABC6D8","energy":-99.77464916,"energy_per_atom":-6.2359155725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-94.27864916,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.555392,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.724000Z","spacegroup":123},{"id":"mp-6037","created_at":"2022-09-04T14:40:14.302091Z","structure_string":"Ba2 Sm1 Sb1 O6\n1.0\n0.000000 4.311661 4.311661\n4.311661 0.000000 4.311661\n4.311661 4.311661 0.000000\nBa Sm Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sb\n0.733964 0.733964 0.266036 O\n0.733964 0.266036 0.733964 O\n0.266036 0.733964 0.266036 O\n0.733964 0.266036 0.266036 O\n0.266036 0.266036 0.733964 O\n0.266036 0.733964 0.733964 O\n","nsites":10,"nelements":4,"elements":["Ba","Sm","Sb","O"],"chemical_system":"Ba-O-Sb-Sm","density":6.657959486222093,"density_atomic":0.06237868018543286,"volume":160.31118276746218,"volume_molar":9.654165080277437,"formula_full":"Ba2 Sm1 Sb1 O6","formula_reduced":"Ba2SmSbO6","formula_anonymous":"ABC2D6","energy":-72.7805242,"energy_per_atom":-7.27805242,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-68.6585242,"band_gap":3.6054,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.23e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:54.730000Z","spacegroup":225},{"id":"mp-621825","created_at":"2022-09-04T14:39:59.460376Z","structure_string":"Y6 Pb8 O1 F32\n1.0\n7.492837 -5.522255 0.000000\n7.492837 5.522255 0.000000\n3.422909 0.000000 8.655727\nY Pb O F\n6 8 1 32\ndirect\n0.526406 0.839966 0.390770 Y\n0.473594 0.160034 0.609230 Y\n0.609230 0.473594 0.160034 Y\n0.839966 0.390770 0.526406 Y\n0.160034 0.609230 0.473594 Y\n0.390770 0.526406 0.839966 Y\n0.900587 0.043697 0.290112 Pb\n0.290112 0.900587 0.043697 Pb\n0.709888 0.099413 0.956303 Pb\n0.099413 0.956303 0.709888 Pb\n0.262639 0.262639 0.262639 Pb\n0.956303 0.709888 0.099413 Pb\n0.737361 0.737361 0.737361 Pb\n0.043697 0.290112 0.900587 Pb\n0.000000 0.000000 0.000000 O\n0.820017 0.549132 0.976514 F\n0.261849 0.080375 0.785593 F\n0.302884 0.786795 0.408061 F\n0.490111 0.356890 0.046119 F\n0.080375 0.785593 0.261849 F\n0.268009 0.352549 0.548486 F\n0.451514 0.731991 0.647451 F\n0.647451 0.451514 0.731991 F\n0.352549 0.548486 0.268009 F\n0.859501 0.859501 0.859501 F\n0.179983 0.450868 0.023486 F\n0.786795 0.408061 0.302884 F\n0.356890 0.046119 0.490111 F\n0.549132 0.976514 0.820017 F\n0.213205 0.591939 0.697116 F\n0.214407 0.738151 0.919625 F\n0.976514 0.820017 0.549132 F\n0.046119 0.490111 0.356890 F\n0.738151 0.919625 0.214407 F\n0.643110 0.953881 0.509889 F\n0.408061 0.302884 0.786795 F\n0.953881 0.509889 0.643110 F\n0.509889 0.643110 0.953881 F\n0.731991 0.647451 0.451514 F\n0.591939 0.697116 0.213205 F\n0.548486 0.268009 0.352549 F\n0.450868 0.023486 0.179983 F\n0.023486 0.179983 0.450868 F\n0.785593 0.261849 0.080375 F\n0.140499 0.140499 0.140499 F\n0.697116 0.213205 0.591939 F\n0.919625 0.214407 0.738151 F\n","nsites":47,"nelements":4,"elements":["Y","Pb","O","F"],"chemical_system":"F-O-Pb-Y","density":6.525723189946285,"density_atomic":0.06561476379449427,"volume":716.3022052049781,"volume_molar":9.178027034984643,"formula_full":"Y6 Pb8 O1 F32","formula_reduced":"Y6Pb8OF32","formula_anonymous":"AB6C8D32","energy":-300.12522705,"energy_per_atom":-6.3856431287234034,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-284.65422705,"band_gap":3.9786000000000006,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.4e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:03.666000Z","spacegroup":148},{"id":"mp-23877","created_at":"2022-09-04T14:41:14.508820Z","structure_string":"Ni4 H56 S4 O44\n1.0\n6.653669 0.000000 0.000000\n0.000000 11.869975 0.000000\n0.000000 0.000000 12.113520\nNi H S O\n4 56 4 44\ndirect\n0.458867 0.582236 0.603620 Ni\n0.958867 0.917764 0.396380 Ni\n0.541133 0.082236 0.896380 Ni\n0.041133 0.417764 0.103620 Ni\n0.487137 0.517351 0.864814 H\n0.987137 0.982649 0.135186 H\n0.512863 0.017351 0.635186 H\n0.012863 0.482649 0.364814 H\n0.550915 0.567648 0.980916 H\n0.050915 0.932352 0.019084 H\n0.449085 0.067648 0.519084 H\n0.949085 0.432352 0.480916 H\n0.092529 0.590231 0.503416 H\n0.592529 0.909769 0.496584 H\n0.907471 0.090231 0.996584 H\n0.407471 0.409769 0.003416 H\n0.164602 0.716996 0.534150 H\n0.664602 0.783004 0.465850 H\n0.835398 0.216996 0.965850 H\n0.335398 0.283004 0.034150 H\n0.723845 0.584333 0.441813 H\n0.223845 0.915667 0.558187 H\n0.276155 0.084333 0.058187 H\n0.776155 0.415667 0.941813 H\n0.520196 0.639201 0.391482 H\n0.020196 0.860799 0.608518 H\n0.479804 0.139201 0.108518 H\n0.979804 0.360799 0.891482 H\n0.478976 0.400776 0.469208 H\n0.978976 0.099224 0.530792 H\n0.391956 0.765533 0.719191 H\n0.521024 0.900776 0.030792 H\n0.299777 0.381631 0.553534 H\n0.799777 0.118369 0.446466 H\n0.700223 0.881631 0.946466 H\n0.200223 0.618369 0.053534 H\n0.751986 0.454048 0.678052 H\n0.251986 0.045952 0.321948 H\n0.248014 0.954048 0.821948 H\n0.748014 0.545952 0.178052 H\n0.808100 0.578310 0.720492 H\n0.308100 0.921690 0.279508 H\n0.191900 0.078310 0.779508 H\n0.691900 0.421690 0.220492 H\n0.251968 0.453023 0.750155 H\n0.751968 0.046977 0.249845 H\n0.748032 0.953023 0.749845 H\n0.248032 0.546977 0.250155 H\n0.201202 0.580775 0.772301 H\n0.701202 0.919225 0.227699 H\n0.798798 0.080775 0.727699 H\n0.298798 0.419225 0.272301 H\n0.629996 0.763118 0.695720 H\n0.129996 0.736882 0.304280 H\n0.370004 0.263118 0.804280 H\n0.870004 0.236882 0.195720 H\n0.108044 0.234467 0.219191 H\n0.608043 0.265533 0.780809 H\n0.891957 0.734467 0.280809 H\n0.021024 0.599224 0.969208 H\n0.003298 0.278503 0.678053 S\n0.503298 0.221497 0.321947 S\n0.996702 0.778503 0.821947 S\n0.496702 0.721497 0.178053 S\n0.563353 0.500264 0.933427 O\n0.063353 0.999736 0.066573 O\n0.436647 0.000264 0.566573 O\n0.936647 0.499736 0.433427 O\n0.185257 0.636117 0.550068 O\n0.685257 0.863883 0.449932 O\n0.814743 0.136117 0.949932 O\n0.314743 0.363883 0.050068 O\n0.605915 0.634057 0.458243 O\n0.105915 0.865943 0.541757 O\n0.394085 0.134057 0.041757 O\n0.894085 0.365943 0.958243 O\n0.430866 0.421097 0.543613 O\n0.930866 0.078903 0.456387 O\n0.569134 0.921097 0.956387 O\n0.069134 0.578903 0.043613 O\n0.737223 0.536069 0.662252 O\n0.237223 0.963931 0.337748 O\n0.262777 0.036069 0.837748 O\n0.762777 0.463931 0.162252 O\n0.314960 0.529446 0.753412 O\n0.814960 0.970554 0.246588 O\n0.685040 0.029446 0.746588 O\n0.185040 0.470554 0.253412 O\n0.496932 0.741711 0.665447 O\n0.996932 0.758289 0.334553 O\n0.503068 0.241711 0.834553 O\n0.003068 0.258289 0.165447 O\n0.137323 0.323146 0.769243 O\n0.637323 0.176854 0.230757 O\n0.862677 0.823146 0.730757 O\n0.362677 0.676854 0.269243 O\n0.793356 0.314833 0.700606 O\n0.293356 0.185167 0.299394 O\n0.206644 0.814833 0.799394 O\n0.706644 0.685167 0.200606 O\n0.015010 0.152310 0.677720 O\n0.515010 0.347690 0.322280 O\n0.984990 0.652310 0.822280 O\n0.484990 0.847690 0.177720 O\n0.070727 0.324332 0.570546 O\n0.570727 0.175668 0.429454 O\n0.929273 0.824332 0.929454 O\n0.429273 0.675668 0.070546 O\n","nsites":108,"nelements":4,"elements":["Ni","H","S","O"],"chemical_system":"H-Ni-O-S","density":1.9499442739764505,"density_atomic":0.1128866014211013,"volume":956.7122992491129,"volume_molar":5.334681604538335,"formula_full":"Ni4 H56 S4 O44","formula_reduced":"NiH14SO11","formula_anonymous":"ABC11D14","energy":-596.62451221,"energy_per_atom":-5.5243010389814815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-556.23251221,"band_gap":4.713,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9974764,"is_theoretical":false,"updated_at":"2021-11-28T01:35:14.032000Z","spacegroup":19},{"id":"mp-1226950","created_at":"2022-09-04T14:40:37.952766Z","structure_string":"Cd2 Te1 S1\n1.0\n2.221109 -3.847073 0.000000\n2.221109 3.847073 0.000000\n0.000000 0.000000 7.269635\nCd Te S\n2 1 1\ndirect\n0.666667 0.333333 0.473542 Cd\n0.000000 0.000000 0.024255 Cd\n0.000000 0.000000 0.630038 Te\n0.666667 0.333333 0.120165 S\n","nsites":4,"nelements":3,"elements":["Cd","Te","S"],"chemical_system":"Cd-S-Te","density":5.139109329047404,"density_atomic":0.03219712476234333,"volume":124.2346957849561,"volume_molar":18.70397063231961,"formula_full":"Cd2 Te1 S1","formula_reduced":"Cd2TeS","formula_anonymous":"ABC2","energy":-12.02477,"energy_per_atom":-3.0061925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.09977,"band_gap":0.0581999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004953,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.471000Z","spacegroup":156}]}