{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10267","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10265","results":[{"id":"mp-1174181","created_at":"2022-09-04T14:40:14.648099Z","structure_string":"Li6 Co4 O10\n1.0\n2.926706 -0.000000 0.000000\n-1.463353 2.528549 -0.175061\n0.000000 -0.017021 24.218785\nLi Co O\n6 4 10\ndirect\n0.098543 0.197087 0.295630 Li\n0.499442 0.998885 0.498327 Li\n0.900000 0.800000 0.700000 Li\n0.300558 0.601115 0.901673 Li\n0.701457 0.402913 0.104370 Li\n0.400000 0.800000 0.200000 Li\n0.999846 0.999692 0.999538 Co\n0.800154 0.600308 0.400462 Co\n0.200038 0.400076 0.600113 Co\n0.599962 0.199924 0.799887 Co\n0.149291 0.298582 0.447873 O\n0.548377 0.096754 0.645131 O\n0.947798 0.895596 0.843394 O\n0.347888 0.695776 0.043664 O\n0.750159 0.500317 0.250476 O\n0.049841 0.099683 0.149524 O\n0.452112 0.904224 0.356336 O\n0.852202 0.704404 0.556606 O\n0.251623 0.503246 0.754869 O\n0.650709 0.301418 0.952127 O\n","nsites":20,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.052463920768787,"density_atomic":0.1115959167103394,"volume":179.21802687380043,"volume_molar":5.396380922817446,"formula_full":"Li6 Co4 O10","formula_reduced":"Li3Co2O5","formula_anonymous":"A2B3C5","energy":-119.97519265,"energy_per_atom":-5.9987596325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.55319265,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.6650744,"is_theoretical":true,"updated_at":"2021-11-28T01:34:53.945000Z","spacegroup":166},{"id":"mp-977368","created_at":"2022-09-04T14:40:14.712875Z","structure_string":"K2 Dy4 Cu4 Se9\n1.0\n2.057442 7.165663 0.000000\n-2.057442 7.165663 0.000000\n0.000000 5.479139 15.584713\nK Dy Cu Se\n2 4 4 9\ndirect\n0.032713 0.032713 0.730593 K\n0.967287 0.967287 0.269407 K\n0.231816 0.231816 0.896846 Dy\n0.344965 0.344965 0.556263 Dy\n0.655035 0.655035 0.443737 Dy\n0.768184 0.768184 0.103154 Dy\n0.424365 0.424365 0.971343 Cu\n0.759795 0.759795 0.728642 Cu\n0.240205 0.240205 0.271358 Cu\n0.575635 0.575635 0.028657 Cu\n0.864818 0.864818 0.922031 Se\n0.607066 0.607066 0.870293 Se\n0.355662 0.355662 0.722870 Se\n0.698576 0.698576 0.604305 Se\n0.000000 0.000000 0.500000 Se\n0.301424 0.301424 0.395695 Se\n0.644338 0.644338 0.277130 Se\n0.392934 0.392934 0.129707 Se\n0.135182 0.135182 0.077969 Se\n","nsites":19,"nelements":4,"elements":["K","Dy","Cu","Se"],"chemical_system":"Cu-Dy-K-Se","density":6.117846197940607,"density_atomic":0.04134669645073792,"volume":459.5288531125418,"volume_molar":14.564986509079427,"formula_full":"K2 Dy4 Cu4 Se9","formula_reduced":"K2Dy4Cu4Se9","formula_anonymous":"A2B4C4D9","energy":-97.12659594,"energy_per_atom":-5.111926102105263,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.87859594,"band_gap":0.7292999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017561,"is_theoretical":false,"updated_at":"2021-11-28T01:34:54.491000Z","spacegroup":12},{"id":"mp-1021315","created_at":"2022-09-04T14:40:14.713539Z","structure_string":"Rb2 Li2 Mg12\n1.0\n5.416915 0.000000 0.000000\n0.000000 6.474741 0.000000\n0.000000 0.000000 12.686611\nRb Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.184484 Rb\n0.500000 0.000000 0.684484 Rb\n0.500000 0.000000 0.162745 Li\n0.500000 0.500000 0.662745 Li\n0.500000 0.246279 0.427091 Mg\n0.500000 0.753721 0.427091 Mg\n0.000000 0.759288 0.063390 Mg\n0.000000 0.240712 0.063390 Mg\n0.000000 0.000000 0.319726 Mg\n0.000000 0.500000 0.352079 Mg\n0.500000 0.746279 0.927091 Mg\n0.500000 0.253721 0.927091 Mg\n0.000000 0.259288 0.563390 Mg\n0.000000 0.740712 0.563390 Mg\n0.000000 0.500000 0.819726 Mg\n0.000000 0.000000 0.852079 Mg\n","nsites":16,"nelements":3,"elements":["Rb","Li","Mg"],"chemical_system":"Li-Mg-Rb","density":1.778162884073273,"density_atomic":0.03595836508846549,"volume":444.9590508532988,"volume_molar":16.74753772921602,"formula_full":"Rb2 Li2 Mg12","formula_reduced":"RbLiMg6","formula_anonymous":"ABC6","energy":-21.49847253,"energy_per_atom":-1.343654533125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.49847253,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0060578,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.946000Z","spacegroup":38},{"id":"mp-568354","created_at":"2022-09-04T14:40:14.725410Z","structure_string":"Dy1 Ga2 Cu3\n1.0\n2.627467 -4.550906 0.000000\n2.627467 4.550906 0.000000\n0.000000 0.000000 4.015535\nDy Ga Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n","nsites":6,"nelements":3,"elements":["Dy","Ga","Cu"],"chemical_system":"Cu-Dy-Ga","density":8.517670818670071,"density_atomic":0.06248024211314446,"volume":96.03035771107764,"volume_molar":9.638472189487684,"formula_full":"Dy1 Ga2 Cu3","formula_reduced":"DyGa2Cu3","formula_anonymous":"AB2C3","energy":-24.82826509,"energy_per_atom":-4.138044181666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.82826509,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":8.17e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:57.915000Z","spacegroup":191},{"id":"mp-1210445","created_at":"2022-09-04T14:40:14.147817Z","structure_string":"Na6 Lu2 Cl12\n1.0\n-5.792454 0.000000 3.859227\n0.000000 -7.263621 0.000000\n5.733178 0.000000 8.438596\nNa Lu Cl\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.985678 0.558198 0.258322 Na\n0.014322 0.441802 0.741678 Na\n0.514322 0.058198 0.241678 Na\n0.485678 0.941802 0.758322 Na\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.830807 0.298734 0.076258 Cl\n0.169193 0.701266 0.923742 Cl\n0.669193 0.798734 0.423742 Cl\n0.330807 0.201266 0.576258 Cl\n0.130106 0.935840 0.235934 Cl\n0.869894 0.064160 0.764066 Cl\n0.369894 0.435840 0.264066 Cl\n0.630106 0.564160 0.735934 Cl\n0.693601 0.821116 0.060562 Cl\n0.306399 0.178884 0.939438 Cl\n0.806399 0.321116 0.439438 Cl\n0.193601 0.678884 0.560562 Cl\n","nsites":20,"nelements":3,"elements":["Na","Lu","Cl"],"chemical_system":"Cl-Lu-Na","density":2.940489026547233,"density_atomic":0.03877777680666659,"volume":515.7593252370684,"volume_molar":15.529876274301232,"formula_full":"Na6 Lu2 Cl12","formula_reduced":"Na3LuCl6","formula_anonymous":"AB3C6","energy":-86.45236706999998,"energy_per_atom":-4.322618353499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.08436707,"band_gap":5.624099999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002117,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.860000Z","spacegroup":14},{"id":"mp-778512","created_at":"2022-09-04T14:40:14.148333Z","structure_string":"Li8 Fe8 F32\n1.0\n7.634161 0.000000 0.000000\n0.000000 8.455457 0.000000\n0.000000 0.000000 9.847567\nLi Fe F\n8 8 32\ndirect\n0.109680 0.530895 0.243337 Li\n0.109680 0.969105 0.243337 Li\n0.609680 0.030895 0.256663 Li\n0.609680 0.469105 0.256663 Li\n0.390320 0.969105 0.743337 Li\n0.390320 0.530895 0.743337 Li\n0.890320 0.469105 0.756663 Li\n0.890320 0.030895 0.756663 Li\n0.359004 0.750000 0.031046 Fe\n0.778544 0.750000 0.092684 Fe\n0.278544 0.250000 0.407316 Fe\n0.859004 0.250000 0.468954 Fe\n0.140996 0.750000 0.531046 Fe\n0.721456 0.750000 0.592684 Fe\n0.221456 0.250000 0.907316 Fe\n0.640996 0.250000 0.968954 Fe\n0.204919 0.911132 0.073995 F\n0.204919 0.588868 0.073995 F\n0.558448 0.609078 0.093854 F\n0.558448 0.890922 0.093854 F\n0.136167 0.250000 0.079811 F\n0.637568 0.250000 0.159280 F\n0.863875 0.580214 0.198178 F\n0.863875 0.919786 0.198178 F\n0.363875 0.080214 0.301822 F\n0.363875 0.419786 0.301822 F\n0.137568 0.750000 0.340720 F\n0.636167 0.750000 0.420189 F\n0.058448 0.109078 0.406146 F\n0.058448 0.390922 0.406146 F\n0.704919 0.088868 0.426005 F\n0.704919 0.411132 0.426005 F\n0.295081 0.588868 0.573995 F\n0.295081 0.911132 0.573995 F\n0.941552 0.609078 0.593854 F\n0.941552 0.890922 0.593854 F\n0.363833 0.250000 0.579811 F\n0.862432 0.250000 0.659280 F\n0.636125 0.580214 0.698178 F\n0.636125 0.919786 0.698178 F\n0.136125 0.080214 0.801822 F\n0.136125 0.419786 0.801822 F\n0.362432 0.750000 0.840720 F\n0.863833 0.750000 0.920189 F\n0.441552 0.109078 0.906146 F\n0.441552 0.390922 0.906146 F\n0.795081 0.088868 0.926005 F\n0.795081 0.411132 0.926005 F\n","nsites":48,"nelements":3,"elements":["Li","Fe","F"],"chemical_system":"F-Fe-Li","density":2.9002631967714354,"density_atomic":0.07551163834076195,"volume":635.6636017270613,"volume_molar":7.975116011685298,"formula_full":"Li8 Fe8 F32","formula_reduced":"LiFeF4","formula_anonymous":"ABC4","energy":-275.15213747,"energy_per_atom":-5.732336197291667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.32013747,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:52.033000Z","spacegroup":62},{"id":"mp-1195073","created_at":"2022-09-04T14:40:14.156750Z","structure_string":"Al16 Si16 Pb8 O64\n1.0\n13.253320 0.000000 0.000000\n0.000000 8.496648 0.000000\n0.000000 6.163538 13.137355\nAl Si Pb O\n16 16 8 64\ndirect\n0.427264 0.744718 0.366974 Al\n0.927264 0.255282 0.133026 Al\n0.572736 0.255282 0.633026 Al\n0.072736 0.744718 0.866974 Al\n0.931051 0.249094 0.866803 Al\n0.431051 0.750906 0.633197 Al\n0.068949 0.750906 0.133197 Al\n0.568949 0.249094 0.366803 Al\n0.370878 0.053329 0.920296 Al\n0.870878 0.946671 0.579704 Al\n0.629122 0.946671 0.079704 Al\n0.129122 0.053329 0.420296 Al\n0.868496 0.555340 0.421752 Al\n0.368496 0.444660 0.078248 Al\n0.131504 0.444660 0.578248 Al\n0.631504 0.555340 0.921752 Al\n0.423549 0.738937 0.859527 Si\n0.923549 0.261063 0.640473 Si\n0.576451 0.261063 0.140473 Si\n0.076451 0.738937 0.359527 Si\n0.925353 0.242344 0.359311 Si\n0.425353 0.757656 0.140689 Si\n0.074647 0.757656 0.640689 Si\n0.574647 0.242344 0.859311 Si\n0.362171 0.059985 0.424666 Si\n0.862171 0.940015 0.075334 Si\n0.637829 0.940015 0.575334 Si\n0.137829 0.059985 0.924666 Si\n0.864972 0.567082 0.924529 Si\n0.364972 0.432918 0.575471 Si\n0.135028 0.432918 0.075471 Si\n0.635028 0.567082 0.424529 Si\n0.240405 0.476732 0.825840 Pb\n0.740405 0.523268 0.674160 Pb\n0.759595 0.523268 0.174160 Pb\n0.259595 0.476732 0.325840 Pb\n0.739961 0.986144 0.322752 Pb\n0.239961 0.013856 0.177248 Pb\n0.260039 0.013856 0.677248 Pb\n0.760039 0.986144 0.822752 Pb\n0.382062 0.753450 0.249461 O\n0.882062 0.246550 0.250539 O\n0.617938 0.246550 0.750539 O\n0.117938 0.753450 0.749461 O\n0.884197 0.258804 0.749756 O\n0.384197 0.741196 0.750244 O\n0.115803 0.741196 0.250244 O\n0.615803 0.258804 0.249756 O\n0.249760 0.153352 0.398493 O\n0.749760 0.846648 0.101507 O\n0.750240 0.846648 0.601507 O\n0.250240 0.153352 0.898493 O\n0.751998 0.658121 0.893933 O\n0.251998 0.341879 0.606067 O\n0.248002 0.341879 0.106067 O\n0.748002 0.658121 0.393933 O\n0.374493 0.931301 0.368583 O\n0.874493 0.068699 0.131417 O\n0.625507 0.068699 0.631417 O\n0.125507 0.931301 0.868583 O\n0.884051 0.436619 0.871075 O\n0.384051 0.563381 0.628925 O\n0.115949 0.563381 0.128925 O\n0.615949 0.436619 0.371075 O\n0.377245 0.921035 0.854587 O\n0.877245 0.078965 0.645413 O\n0.622755 0.078965 0.145413 O\n0.122755 0.921035 0.354587 O\n0.878938 0.420810 0.358354 O\n0.378938 0.579190 0.141646 O\n0.121062 0.579190 0.641646 O\n0.621062 0.420810 0.858354 O\n0.557868 0.732293 0.384388 O\n0.057868 0.267707 0.115612 O\n0.442132 0.267707 0.615612 O\n0.942132 0.732293 0.884388 O\n0.061641 0.226194 0.881364 O\n0.561641 0.773806 0.618636 O\n0.938359 0.773806 0.118636 O\n0.438359 0.226194 0.381364 O\n0.544617 0.726683 0.875728 O\n0.044617 0.273317 0.624272 O\n0.455383 0.273317 0.124272 O\n0.955383 0.726683 0.375728 O\n0.046922 0.231144 0.368989 O\n0.546922 0.768856 0.131011 O\n0.953078 0.768856 0.631011 O\n0.453078 0.231144 0.868989 O\n0.368771 0.544721 0.450131 O\n0.868771 0.455279 0.049869 O\n0.631229 0.455279 0.549869 O\n0.131229 0.544721 0.950131 O\n0.869859 0.053445 0.950827 O\n0.369859 0.946555 0.549173 O\n0.130141 0.946555 0.049173 O\n0.630141 0.053445 0.450827 O\n0.367603 0.564977 0.944544 O\n0.867603 0.435023 0.555456 O\n0.632397 0.435023 0.055456 O\n0.132397 0.564977 0.444544 O\n0.874242 0.065749 0.446426 O\n0.374242 0.934251 0.053574 O\n0.125758 0.934251 0.553574 O\n0.625758 0.065749 0.946426 O\n","nsites":104,"nelements":4,"elements":["Al","Si","Pb","O"],"chemical_system":"Al-O-Pb-Si","density":3.9988957825810774,"density_atomic":0.0702996386878346,"volume":1479.3817143472356,"volume_molar":8.566389347662659,"formula_full":"Al16 Si16 Pb8 O64","formula_reduced":"Al2Si2PbO8","formula_anonymous":"AB2C2D8","energy":-816.0568339499999,"energy_per_atom":-7.846700326442307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-772.08883395,"band_gap":4.2743,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.580000Z","spacegroup":14},{"id":"mp-704981","created_at":"2022-09-04T14:40:14.170853Z","structure_string":"Mn30 Ge12\n1.0\n3.478384 -6.024739 0.000000\n3.478384 6.024739 0.000000\n0.000000 0.000000 12.588417\nMn Ge\n30 12\ndirect\n0.302984 0.302984 0.889753 Mn\n0.000000 0.366534 0.999988 Mn\n0.000000 0.000000 0.769113 Mn\n0.366534 0.366534 0.499988 Mn\n0.298106 0.000000 0.596350 Mn\n0.701894 0.000000 0.096350 Mn\n0.000000 0.298106 0.596350 Mn\n0.000000 0.357961 0.793677 Mn\n0.000000 0.000000 0.269113 Mn\n0.357961 0.000000 0.793677 Mn\n0.000000 0.642039 0.293677 Mn\n0.357961 0.357961 0.293677 Mn\n0.633466 0.000000 0.499988 Mn\n0.302984 0.000000 0.389753 Mn\n0.000000 0.701894 0.096350 Mn\n0.333333 0.666667 0.118069 Mn\n0.366534 0.000000 0.999988 Mn\n0.666667 0.333333 0.118069 Mn\n0.642039 0.000000 0.293677 Mn\n0.000000 0.633466 0.499988 Mn\n0.000000 0.302984 0.389753 Mn\n0.642039 0.642039 0.793677 Mn\n0.701894 0.701894 0.596350 Mn\n0.633466 0.633466 0.999988 Mn\n0.298106 0.298106 0.096350 Mn\n0.666667 0.333333 0.618069 Mn\n0.000000 0.697016 0.889753 Mn\n0.697016 0.000000 0.889753 Mn\n0.333333 0.666667 0.618069 Mn\n0.697016 0.697016 0.389753 Mn\n0.333333 0.666667 0.408563 Ge\n0.000000 0.000000 0.982126 Ge\n0.666667 0.333333 0.908563 Ge\n0.331990 0.331990 0.695469 Ge\n0.000000 0.668010 0.695469 Ge\n0.668010 0.000000 0.695469 Ge\n0.668010 0.668010 0.195469 Ge\n0.000000 0.331990 0.195469 Ge\n0.331990 0.000000 0.195469 Ge\n0.000000 0.000000 0.482126 Ge\n0.666667 0.333333 0.408563 Ge\n0.333333 0.666667 0.908563 Ge\n","nsites":42,"nelements":2,"elements":["Mn","Ge"],"chemical_system":"Ge-Mn","density":7.930525578174567,"density_atomic":0.07960354557120428,"volume":527.6146897556413,"volume_molar":7.565166497029051,"formula_full":"Mn30 Ge12","formula_reduced":"Mn5Ge2","formula_anonymous":"A2B5","energy":-331.42662262,"energy_per_atom":-7.891110062380952,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-331.42662262,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":49.9939112,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.383000Z","spacegroup":185},{"id":"mp-1206228","created_at":"2022-09-04T14:40:14.312927Z","structure_string":"Ce2 Ag3 Sb3\n1.0\n3.015752 0.000000 0.000000\n0.000000 3.015752 0.000000\n0.000000 0.000000 23.261607\nCe Ag Sb\n2 3 3\ndirect\n0.500000 0.500000 0.748838 Ce\n0.500000 0.500000 0.251162 Ce\n0.500000 0.500000 0.120736 Ag\n0.500000 0.500000 0.879264 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.382800 Sb\n0.500000 0.500000 0.617200 Sb\n0.500000 0.500000 0.000000 Sb\n","nsites":8,"nelements":3,"elements":["Ce","Ag","Sb"],"chemical_system":"Ag-Ce-Sb","density":7.60666284147891,"density_atomic":0.03781455759695208,"volume":211.55873579874472,"volume_molar":15.925456074846148,"formula_full":"Ce2 Ag3 Sb3","formula_reduced":"Ce2(AgSb)3","formula_anonymous":"A2B3C3","energy":-30.86674285,"energy_per_atom":-3.85834285625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.29074285,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.7342451,"is_theoretical":true,"updated_at":"2021-11-28T01:34:53.430000Z","spacegroup":123},{"id":"mp-29060","created_at":"2022-09-04T14:40:14.350645Z","structure_string":"Ba20 Si8 N24\n1.0\n6.225961 0.000000 0.000000\n0.000000 10.537244 0.000000\n0.000000 0.000000 15.517376\nBa Si N\n20 8 24\ndirect\n0.343137 0.537241 0.818419 Ba\n0.843137 0.962759 0.181581 Ba\n0.656863 0.037241 0.681581 Ba\n0.156863 0.462759 0.318419 Ba\n0.408026 0.865769 0.009254 Ba\n0.908026 0.634231 0.990746 Ba\n0.591974 0.365769 0.490746 Ba\n0.091974 0.134231 0.509254 Ba\n0.426037 0.473893 0.099567 Ba\n0.926037 0.026107 0.900433 Ba\n0.573963 0.973893 0.400433 Ba\n0.073963 0.526107 0.599567 Ba\n0.422629 0.206948 0.934812 Ba\n0.922629 0.293052 0.065188 Ba\n0.577371 0.706948 0.565188 Ba\n0.077371 0.793052 0.434812 Ba\n0.669398 0.258798 0.268782 Ba\n0.169398 0.241202 0.731218 Ba\n0.330602 0.758798 0.231218 Ba\n0.830602 0.741202 0.768782 Ba\n0.191956 0.135270 0.305283 Si\n0.691956 0.364730 0.694717 Si\n0.808044 0.635270 0.194717 Si\n0.308044 0.864730 0.805283 Si\n0.309051 0.120265 0.147071 Si\n0.809051 0.379735 0.852929 Si\n0.690949 0.620265 0.352929 Si\n0.190949 0.879735 0.647071 Si\n0.048174 0.573773 0.150669 N\n0.548174 0.926227 0.849331 N\n0.951826 0.073773 0.349331 N\n0.451826 0.426227 0.650669 N\n0.945935 0.819319 0.607161 N\n0.445935 0.680681 0.392839 N\n0.054065 0.319319 0.892839 N\n0.554065 0.180681 0.107161 N\n0.145510 0.978799 0.742835 N\n0.645510 0.521201 0.257165 N\n0.854490 0.478799 0.757165 N\n0.354490 0.021201 0.242835 N\n0.147898 0.057823 0.063619 N\n0.647898 0.442177 0.936381 N\n0.852102 0.557823 0.436381 N\n0.352102 0.942177 0.563619 N\n0.156384 0.235166 0.212249 N\n0.656384 0.264834 0.787751 N\n0.843616 0.735166 0.287751 N\n0.343616 0.764834 0.712249 N\n0.148341 0.790464 0.885230 N\n0.648341 0.709536 0.114770 N\n0.851659 0.290464 0.614770 N\n0.351659 0.209536 0.385230 N\n","nsites":52,"nelements":3,"elements":["Ba","Si","N"],"chemical_system":"Ba-N-Si","density":5.394883955991555,"density_atomic":0.05108008690309814,"volume":1018.0092312420492,"volume_molar":11.789605549075018,"formula_full":"Ba20 Si8 N24","formula_reduced":"Ba5(SiN3)2","formula_anonymous":"A2B5C6","energy":-334.33448022,"energy_per_atom":-6.429509234999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.67048022,"band_gap":1.4009,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0045979,"is_theoretical":false,"updated_at":"2021-11-28T01:34:53.316000Z","spacegroup":19},{"id":"mp-675406","created_at":"2022-09-04T14:40:14.395038Z","structure_string":"Yb2 Ho4 S8\n1.0\n-4.159814 4.159814 4.148395\n4.159814 -4.159814 4.148395\n4.159814 4.159814 -4.148395\nYb Ho S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.497797 0.875000 0.122797 Ho\n0.752203 0.375000 0.877203 Ho\n0.125000 0.247797 0.622797 Ho\n0.625000 0.502203 0.377203 Ho\n0.016438 0.619073 0.749803 S\n0.869073 0.766438 0.249803 S\n0.380927 0.130730 0.397364 S\n0.733365 0.983562 0.602636 S\n0.869270 0.266635 0.250197 S\n0.380730 0.130927 0.897364 S\n0.233562 0.483365 0.102636 S\n0.516635 0.619270 0.750197 S\n","nsites":14,"nelements":3,"elements":["Yb","Ho","S"],"chemical_system":"Ho-S-Yb","density":7.300138220293106,"density_atomic":0.048757352742524344,"volume":287.1361797251499,"volume_molar":12.351246368525075,"formula_full":"Yb2 Ho4 S8","formula_reduced":"Yb(HoS2)2","formula_anonymous":"AB2C4","energy":-87.96304844,"energy_per_atom":-6.283074888571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.93904844,"band_gap":2.1723,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003003,"is_theoretical":true,"updated_at":"2021-11-28T01:34:52.174000Z","spacegroup":122},{"id":"mp-1227854","created_at":"2022-09-04T14:40:14.150727Z","structure_string":"Ca3 Mg2 Fe1 C6 O18\n1.0\n4.890747 0.000000 0.000000\n-2.434499 5.584732 0.000000\n-0.034876 -2.373330 12.262699\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.666674 0.834036 0.833061 Ca\n0.333326 0.165964 0.166939 Ca\n0.000000 0.500000 0.500000 Ca\n0.666709 0.833634 0.333287 Mg\n0.333291 0.166366 0.666713 Mg\n0.000000 0.500000 0.000000 Fe\n0.659137 0.817491 0.085958 C\n0.323902 0.147993 0.419037 C\n0.990933 0.481334 0.751788 C\n0.676098 0.852007 0.580963 C\n0.340863 0.182509 0.914042 C\n0.009067 0.518666 0.248212 C\n0.126610 0.067861 0.335933 O\n0.793729 0.400708 0.668728 O\n0.467820 0.738200 0.001524 O\n0.594696 0.909634 0.178907 O\n0.264957 0.244618 0.512508 O\n0.931184 0.580180 0.844435 O\n0.584363 0.139974 0.407717 O\n0.250183 0.472553 0.741226 O\n0.920640 0.813327 0.076567 O\n0.206271 0.599292 0.331272 O\n0.873390 0.932139 0.664067 O\n0.532180 0.261800 0.998476 O\n0.735043 0.755382 0.487492 O\n0.405304 0.090366 0.821093 O\n0.068816 0.419820 0.155565 O\n0.749817 0.527447 0.258774 O\n0.415637 0.860026 0.592283 O\n0.079360 0.186673 0.923433 O\n","nsites":30,"nelements":5,"elements":["Ca","Mg","Fe","C","O"],"chemical_system":"C-Ca-Fe-Mg-O","density":2.899012453123375,"density_atomic":0.0895689848918177,"volume":334.93736739602775,"volume_molar":6.723466574142379,"formula_full":"Ca3 Mg2 Fe1 C6 O18","formula_reduced":"Ca3Mg2Fe(CO3)6","formula_anonymous":"AB2C3D6E18","energy":-235.9323241,"energy_per_atom":-7.864410803333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-221.3103241,"band_gap":4.030200000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0006595,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.185000Z","spacegroup":2}]}