{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=44","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=42","results":[{"id":"mp-1223490","created_at":"2022-09-04T14:39:06.547918Z","structure_string":"K4 C4 N4\n1.0\n4.601805 0.000000 0.000000\n0.536627 7.802785 0.000000\n0.337142 2.739131 7.972319\nK C N\n4 4 4\ndirect\n0.788667 0.522845 0.239148 K\n0.208476 0.477416 0.754720 K\n0.294430 0.018328 0.258074 K\n0.704028 0.983535 0.736739 K\n0.817843 0.798350 0.449207 C\n0.325591 0.298956 0.450398 C\n0.189832 0.737655 0.946444 C\n0.692853 0.232410 0.949765 C\n0.180863 0.198240 0.553362 N\n0.670617 0.699690 0.552189 N\n0.813653 0.265321 0.056209 N\n0.313147 0.767255 0.053744 N\n","nsites":12,"nelements":3,"elements":["K","C","N"],"chemical_system":"C-K-N","density":1.5108880364547805,"density_atomic":0.041919754059044335,"volume":286.2612214541597,"volume_molar":14.365878081054014,"formula_full":"K4 C4 N4","formula_reduced":"KCN","formula_anonymous":"ABC","energy":-79.35807792,"energy_per_atom":-6.61317316,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.91407792,"band_gap":5.1351,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001042,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.622000Z","spacegroup":1},{"id":"mp-29208","created_at":"2022-09-04T14:39:06.548098Z","structure_string":"Ca1 Mg2 Bi2\n1.0\n2.401075 -4.158784 0.000000\n2.401075 4.158784 0.000000\n0.000000 0.000000 7.740185\nCa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.371538 Mg\n0.333333 0.666667 0.628462 Mg\n0.333333 0.666667 0.239162 Bi\n0.666667 0.333333 0.760838 Bi\n","nsites":5,"nelements":3,"elements":["Ca","Mg","Bi"],"chemical_system":"Bi-Ca-Mg","density":5.442553274512852,"density_atomic":0.032345701721036284,"volume":154.58004414689233,"volume_molar":18.618055690791994,"formula_full":"Ca1 Mg2 Bi2","formula_reduced":"Ca(MgBi)2","formula_anonymous":"AB2C2","energy":-15.629774780000002,"energy_per_atom":-3.125954956,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.629774780000002,"band_gap":0.4878,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002297,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.809000Z","spacegroup":164},{"id":"mp-1228577","created_at":"2022-09-04T14:39:06.554148Z","structure_string":"Ba4 Na2 Sr4 Sb6 O24\n1.0\n8.317112 0.000000 0.000000\n0.000000 8.317112 0.000000\n0.000000 0.000000 8.344057\nBa Na Sr Sb O\n4 2 4 6 24\ndirect\n0.249313 0.250687 0.250000 Ba\n0.750687 0.749313 0.250000 Ba\n0.749313 0.249313 0.750000 Ba\n0.250687 0.750687 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.248605 0.748605 0.250000 Sr\n0.751395 0.251395 0.250000 Sr\n0.251395 0.248605 0.750000 Sr\n0.748605 0.751395 0.750000 Sr\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.499562 Sb\n0.000000 0.500000 0.999562 Sb\n0.000000 0.500000 0.500438 Sb\n0.500000 0.000000 0.000438 Sb\n0.500000 0.500000 0.229414 O\n0.000000 0.000000 0.729414 O\n0.500000 0.500000 0.770586 O\n0.000000 0.000000 0.270586 O\n0.230068 0.487490 0.502004 O\n0.769932 0.512510 0.502004 O\n0.730068 0.012510 0.002004 O\n0.269932 0.987490 0.002004 O\n0.487490 0.769932 0.497996 O\n0.512510 0.230068 0.497996 O\n0.012510 0.269932 0.997996 O\n0.987490 0.730068 0.997996 O\n0.249991 0.014422 0.504393 O\n0.750009 0.985578 0.504393 O\n0.749991 0.485578 0.004393 O\n0.250009 0.514422 0.004393 O\n0.014422 0.750009 0.495607 O\n0.985578 0.249991 0.495607 O\n0.485578 0.250009 0.995607 O\n0.514422 0.749991 0.995607 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.500000 0.000000 0.750000 O\n","nsites":40,"nelements":5,"elements":["Ba","Na","Sr","Sb","O"],"chemical_system":"Ba-Na-O-Sb-Sr","density":5.927341746993309,"density_atomic":0.06930070129107034,"volume":577.1947361974842,"volume_molar":8.689869868280795,"formula_full":"Ba4 Na2 Sr4 Sb6 O24","formula_reduced":"Ba2NaSr2(SbO4)3","formula_anonymous":"AB2C2D3E12","energy":-261.85182271,"energy_per_atom":-6.5462955677500005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-245.36382271,"band_gap":1.6808,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002195,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.582000Z","spacegroup":118},{"id":"mp-1232347","created_at":"2022-09-04T14:39:06.554488Z","structure_string":"Tb6 Mg6 Se18\n1.0\n6.929893 0.000000 0.000000\n-3.464946 6.001463 0.000000\n0.000000 0.000000 19.291840\nTb Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.347606 Tb\n0.000000 0.000000 0.652394 Tb\n0.666667 0.333333 0.680939 Tb\n0.666667 0.333333 0.985727 Tb\n0.333333 0.666667 0.014273 Tb\n0.333333 0.666667 0.319061 Tb\n0.000000 0.000000 0.161124 Mg\n0.000000 0.000000 0.838876 Mg\n0.666667 0.333333 0.494457 Mg\n0.666667 0.333333 0.172209 Mg\n0.333333 0.666667 0.827791 Mg\n0.333333 0.666667 0.505543 Mg\n0.993730 0.360169 0.583418 Se\n0.006270 0.639831 0.416582 Se\n0.639831 0.633561 0.583418 Se\n0.360169 0.366439 0.416582 Se\n0.366439 0.006270 0.583418 Se\n0.633561 0.993730 0.416582 Se\n0.660397 0.693502 0.916751 Se\n0.672937 0.973164 0.749915 Se\n0.306498 0.966894 0.916751 Se\n0.026836 0.699772 0.749915 Se\n0.033106 0.339603 0.916751 Se\n0.300228 0.327063 0.749915 Se\n0.327063 0.026836 0.250085 Se\n0.339603 0.306498 0.083249 Se\n0.973164 0.300228 0.250085 Se\n0.693502 0.033106 0.083249 Se\n0.699772 0.672937 0.250085 Se\n0.966894 0.660397 0.083249 Se\n","nsites":30,"nelements":3,"elements":["Tb","Mg","Se"],"chemical_system":"Mg-Se-Tb","density":5.216826768392377,"density_atomic":0.037390729757850134,"volume":802.3379108748617,"volume_molar":16.10597278790917,"formula_full":"Tb6 Mg6 Se18","formula_reduced":"TbMgSe3","formula_anonymous":"ABC3","energy":-145.43023243000002,"energy_per_atom":-4.847674414333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.93423243,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.6491829,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.459000Z","spacegroup":148},{"id":"mp-573855","created_at":"2022-09-04T14:39:06.557416Z","structure_string":"La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n","nsites":20,"nelements":2,"elements":["La","Ni"],"chemical_system":"La-Ni","density":6.662092409389634,"density_atomic":0.034935050775207005,"volume":572.4909383613596,"volume_molar":17.238105073182954,"formula_full":"La14 Ni6","formula_reduced":"La7Ni3","formula_anonymous":"A3B7","energy":-108.3135858,"energy_per_atom":-5.41567929,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.3135858,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025352,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.962000Z","spacegroup":186},{"id":"mp-772389","created_at":"2022-09-04T14:39:06.562747Z","structure_string":"Ba18 Rh16 O54\n1.0\n10.124570 0.000000 0.000000\n5.020373 8.794071 0.000000\n1.734244 2.810928 14.863492\nBa Rh O\n18 16 54\ndirect\n0.016458 0.749259 0.759980 Ba\n0.322169 0.985452 0.078050 Ba\n0.338832 0.686097 0.926799 Ba\n0.008391 0.347869 0.920581 Ba\n0.649007 0.953759 0.259129 Ba\n0.332063 0.583333 0.254832 Ba\n0.673572 0.804054 0.575190 Ba\n0.340580 0.465378 0.581271 Ba\n0.005671 0.125979 0.591408 Ba\n0.659329 0.530873 0.418908 Ba\n0.327231 0.201731 0.421084 Ba\n0.991378 0.870464 0.416547 Ba\n0.706011 0.373687 0.761758 Ba\n0.329462 0.064224 0.758849 Ba\n0.661234 0.309237 0.090041 Ba\n0.988566 0.652135 0.077359 Ba\n0.677721 0.018391 0.919368 Ba\n0.960242 0.264092 0.260713 Ba\n0.004980 0.998915 0.986984 Rh\n0.312870 0.913873 0.321058 Rh\n0.333826 0.832114 0.499727 Rh\n0.999652 0.501718 0.499019 Rh\n0.364497 0.743765 0.676509 Rh\n0.017829 0.429001 0.675450 Rh\n0.332602 0.333036 0.999731 Rh\n0.666180 0.669971 0.998854 Rh\n0.685971 0.708043 0.818629 Rh\n0.353538 0.373002 0.820528 Rh\n0.987962 0.954120 0.173976 Rh\n0.305154 0.294239 0.177000 Rh\n0.647033 0.636152 0.176085 Rh\n0.979931 0.579752 0.320136 Rh\n0.663832 0.172544 0.488418 Rh\n0.678287 0.090052 0.674611 Rh\n0.007030 0.852551 0.925995 O\n0.224363 0.855692 0.762967 O\n0.136797 0.944118 0.254988 O\n0.009127 0.620437 0.586522 O\n0.346926 0.939179 0.595267 O\n0.194918 0.788509 0.595719 O\n0.148116 0.822823 0.086781 O\n0.523887 0.840264 0.899782 O\n0.194520 0.508418 0.901076 O\n0.472995 0.877049 0.404044 O\n0.143741 0.538619 0.403647 O\n0.325449 0.722495 0.403846 O\n0.699484 0.882048 0.735370 O\n0.206175 0.387465 0.736167 O\n0.023273 0.244086 0.744874 O\n0.554740 0.698690 0.734269 O\n0.386974 0.536764 0.737093 O\n0.460847 0.800451 0.229535 O\n0.120172 0.461020 0.228726 O\n0.820400 0.986308 0.576822 O\n0.500181 0.642919 0.570894 O\n0.159060 0.312544 0.577897 O\n0.166309 0.315814 0.077727 O\n0.848122 0.974790 0.082446 O\n0.657968 0.809365 0.077392 O\n0.323975 0.465209 0.085030 O\n0.506251 0.648372 0.083983 O\n0.339100 0.202456 0.913234 O\n0.824932 0.692562 0.912416 O\n0.675685 0.536214 0.912786 O\n0.495467 0.351216 0.914092 O\n0.172489 0.016123 0.926778 O\n0.171288 0.018760 0.421929 O\n0.841272 0.689170 0.419342 O\n0.498061 0.360007 0.431799 O\n0.525330 0.201118 0.764427 O\n0.881606 0.548293 0.767517 O\n0.783277 0.636262 0.260956 O\n0.973773 0.776890 0.254244 O\n0.449237 0.277050 0.255928 O\n0.277052 0.128731 0.261339 O\n0.638879 0.463974 0.253902 O\n0.668239 0.277757 0.592808 O\n0.519488 0.129802 0.584483 O\n0.856406 0.464230 0.593558 O\n0.808140 0.498551 0.097170 O\n0.470395 0.158851 0.098412 O\n0.844061 0.180337 0.923678 O\n0.988148 0.392743 0.403569 O\n0.661315 0.035434 0.421229 O\n0.824363 0.200065 0.426554 O\n0.843788 0.062437 0.740863 O\n0.820066 0.101540 0.235729 O\n0.997500 0.124391 0.082355 O\n","nsites":88,"nelements":3,"elements":["Ba","Rh","O"],"chemical_system":"Ba-O-Rh","density":6.251657674857963,"density_atomic":0.06649596047894168,"volume":1323.3886594941107,"volume_molar":9.056400895069597,"formula_full":"Ba18 Rh16 O54","formula_reduced":"Ba9Rh8O27","formula_anonymous":"A8B9C27","energy":-595.4292286799999,"energy_per_atom":-6.766241234999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-558.33122868,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.002362,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.307000Z","spacegroup":1},{"id":"mp-23403","created_at":"2022-09-04T14:39:06.562941Z","structure_string":"Sb16 I16 F80\n1.0\n16.457678 0.000000 0.000000\n0.000000 8.560844 0.000000\n0.000000 2.862381 16.816793\nSb I F\n16 16 80\ndirect\n0.219234 0.136941 0.274850 Sb\n0.719234 0.863059 0.225150 Sb\n0.780766 0.863059 0.725150 Sb\n0.280766 0.136941 0.774850 Sb\n0.240158 0.022405 0.033351 Sb\n0.740158 0.977595 0.466649 Sb\n0.759842 0.977595 0.966649 Sb\n0.259842 0.022405 0.533351 Sb\n0.994833 0.912534 0.268967 Sb\n0.494833 0.087466 0.231033 Sb\n0.005167 0.087466 0.731033 Sb\n0.505167 0.912534 0.768967 Sb\n0.286055 0.586056 0.302805 Sb\n0.786055 0.413944 0.197195 Sb\n0.713945 0.413944 0.697195 Sb\n0.213945 0.586056 0.802805 Sb\n0.507647 0.730031 0.520002 I\n0.007647 0.269969 0.979998 I\n0.492353 0.269969 0.479998 I\n0.992353 0.730031 0.020002 I\n0.584590 0.498162 0.405655 I\n0.084590 0.501838 0.094345 I\n0.415410 0.501838 0.594345 I\n0.915410 0.498162 0.905655 I\n0.518906 0.652131 0.085538 I\n0.018906 0.347869 0.414462 I\n0.481094 0.347869 0.914462 I\n0.981094 0.652131 0.585538 I\n0.384145 0.569709 0.021932 I\n0.884145 0.430291 0.478068 I\n0.615855 0.430291 0.978068 I\n0.115855 0.569709 0.521932 I\n0.174295 0.280131 0.182593 F\n0.674295 0.719869 0.317407 F\n0.825705 0.719869 0.817407 F\n0.325705 0.280131 0.682593 F\n0.249708 0.995244 0.647499 F\n0.749708 0.004756 0.852501 F\n0.750292 0.004756 0.352501 F\n0.250292 0.995244 0.147499 F\n0.280828 0.805230 0.311666 F\n0.780828 0.194770 0.188334 F\n0.719172 0.194770 0.688334 F\n0.219172 0.805230 0.811666 F\n0.242942 0.245445 0.524746 F\n0.742942 0.754555 0.975254 F\n0.757058 0.754555 0.475254 F\n0.257058 0.245445 0.024746 F\n0.375988 0.055564 0.544527 F\n0.875988 0.944436 0.955473 F\n0.624012 0.944436 0.455473 F\n0.124012 0.055564 0.044527 F\n0.139748 0.224080 0.342038 F\n0.639748 0.775920 0.157962 F\n0.860252 0.775920 0.657962 F\n0.360252 0.224080 0.842038 F\n0.289562 0.353796 0.296630 F\n0.789562 0.646204 0.203370 F\n0.710438 0.646204 0.703370 F\n0.210438 0.353796 0.796630 F\n0.113007 0.974236 0.260720 F\n0.613007 0.025764 0.239280 F\n0.886993 0.025764 0.739280 F\n0.386993 0.974236 0.760720 F\n0.276711 0.049873 0.419081 F\n0.776711 0.950127 0.080919 F\n0.723289 0.950127 0.580919 F\n0.223289 0.049873 0.919081 F\n0.146677 0.986951 0.520455 F\n0.646677 0.013049 0.979545 F\n0.853323 0.013049 0.479545 F\n0.353323 0.986951 0.020455 F\n0.280681 0.800325 0.540570 F\n0.780681 0.199675 0.959430 F\n0.719319 0.199675 0.459430 F\n0.219319 0.800325 0.040570 F\n0.974897 0.100936 0.311707 F\n0.474897 0.899064 0.188293 F\n0.025103 0.899064 0.688293 F\n0.525103 0.100936 0.811707 F\n0.018242 0.798976 0.372561 F\n0.518242 0.201024 0.127439 F\n0.981758 0.201024 0.627439 F\n0.481758 0.798976 0.872561 F\n0.021847 0.729402 0.224274 F\n0.521847 0.270598 0.275726 F\n0.978153 0.270598 0.775726 F\n0.478153 0.729402 0.724274 F\n0.378673 0.552624 0.370763 F\n0.878673 0.447376 0.129237 F\n0.621327 0.447376 0.629237 F\n0.121327 0.552624 0.870763 F\n0.979818 0.027819 0.164056 F\n0.479818 0.972181 0.335944 F\n0.020182 0.972181 0.835944 F\n0.520182 0.027819 0.664056 F\n0.382459 0.148292 0.221401 F\n0.882459 0.851708 0.278599 F\n0.617541 0.851708 0.778599 F\n0.117541 0.148292 0.721401 F\n0.691941 0.400121 0.263184 F\n0.191941 0.599879 0.236816 F\n0.308059 0.599879 0.736816 F\n0.808059 0.400121 0.763184 F\n0.717876 0.471020 0.105184 F\n0.217876 0.528980 0.394816 F\n0.282124 0.528980 0.894816 F\n0.782124 0.471020 0.605184 F\n0.854502 0.380369 0.288453 F\n0.354502 0.619631 0.211547 F\n0.145498 0.619631 0.711547 F\n0.645498 0.380369 0.788453 F\n","nsites":112,"nelements":3,"elements":["Sb","I","F"],"chemical_system":"F-I-Sb","density":3.853588191673423,"density_atomic":0.047270446019010114,"volume":2369.345107405132,"volume_molar":12.739758701616983,"formula_full":"Sb16 I16 F80","formula_reduced":"SbIF5","formula_anonymous":"ABC5","energy":-498.54718044,"energy_per_atom":-4.4513141110714285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-461.58718044,"band_gap":2.0215,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1474439,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.409000Z","spacegroup":14},{"id":"mp-1233743","created_at":"2022-09-04T14:39:06.565768Z","structure_string":"Mg1 Hg8 N4 O16\n1.0\n5.493889 0.102258 -0.906710\n0.015947 6.890158 -0.593197\n0.203143 -1.212744 13.900770\nMg Hg N O\n1 8 4 16\ndirect\n0.616535 0.255827 0.941541 Mg\n0.448994 0.792850 0.272156 Hg\n0.461334 0.277634 0.264557 Hg\n0.534897 0.289272 0.708833 Hg\n0.538272 0.804004 0.734550 Hg\n0.817582 0.532776 0.542397 Hg\n0.289436 0.896079 0.961175 Hg\n0.145738 0.553265 0.431369 Hg\n0.836669 0.953843 0.062763 Hg\n0.998631 0.035805 0.622801 N\n0.099481 0.416734 0.886493 N\n0.881119 0.464505 0.137126 N\n0.992477 0.035412 0.379203 N\n0.170848 0.513673 0.828987 O\n0.015816 0.217303 0.659749 O\n0.919580 0.395468 0.215814 O\n0.985072 0.861386 0.329083 O\n0.467892 0.001231 0.184896 O\n0.452783 0.557723 0.350742 O\n0.544284 0.090635 0.807890 O\n0.535176 0.535349 0.639274 O\n0.677827 0.417141 0.078584 O\n0.192205 0.126991 0.398451 O\n0.792004 0.953505 0.608963 O\n0.248542 0.331286 0.944917 O\n0.025896 0.576379 0.114387 O\n0.801844 0.111944 0.408662 O\n0.872153 0.405404 0.889760 O\n0.184531 0.939169 0.600083 O\n","nsites":29,"nelements":4,"elements":["Mg","Hg","N","O"],"chemical_system":"Hg-Mg-N-O","density":6.1570240317051566,"density_atomic":0.05539681190027171,"volume":523.495829547147,"volume_molar":10.87091576829616,"formula_full":"Mg1 Hg8 N4 O16","formula_reduced":"MgHg8(NO4)4","formula_anonymous":"AB4C8D16","energy":-139.88940867,"energy_per_atom":-4.82377271275862,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.89740867,"band_gap":0.4633,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.621000Z","spacegroup":1},{"id":"mp-1019516","created_at":"2022-09-04T14:39:06.568749Z","structure_string":"Ba32 Ga8 N24 O8\n1.0\n7.987433 0.000000 0.000000\n0.000000 8.025366 0.000000\n0.000000 0.000000 25.011590\nBa Ga N O\n32 8 24 8\ndirect\n0.165991 0.857439 0.436821 Ba\n0.834009 0.357439 0.063179 Ba\n0.334009 0.142561 0.936821 Ba\n0.665991 0.642561 0.563179 Ba\n0.834009 0.142561 0.563179 Ba\n0.165991 0.642561 0.936821 Ba\n0.665991 0.857439 0.063179 Ba\n0.334009 0.357439 0.436821 Ba\n0.357449 0.518938 0.061206 Ba\n0.642551 0.018938 0.438794 Ba\n0.142551 0.481062 0.561206 Ba\n0.857449 0.981062 0.938794 Ba\n0.642551 0.481062 0.938794 Ba\n0.357449 0.981062 0.561206 Ba\n0.857449 0.518938 0.438794 Ba\n0.142551 0.018938 0.061206 Ba\n0.263359 0.953141 0.266457 Ba\n0.736641 0.453141 0.233543 Ba\n0.236641 0.046859 0.766457 Ba\n0.763359 0.546859 0.733543 Ba\n0.736641 0.046859 0.733543 Ba\n0.263359 0.546859 0.766457 Ba\n0.763359 0.953141 0.233543 Ba\n0.236641 0.453141 0.266457 Ba\n0.040533 0.691156 0.149727 Ba\n0.959467 0.191156 0.350273 Ba\n0.459467 0.308844 0.649727 Ba\n0.540533 0.808844 0.850273 Ba\n0.959467 0.308844 0.850273 Ba\n0.040533 0.808844 0.649727 Ba\n0.540533 0.691156 0.350273 Ba\n0.459467 0.191156 0.149727 Ba\n0.484376 0.706300 0.171455 Ga\n0.515624 0.206300 0.328545 Ga\n0.015624 0.293700 0.671455 Ga\n0.984376 0.793700 0.828545 Ga\n0.515624 0.293700 0.828545 Ga\n0.484376 0.793700 0.671455 Ga\n0.984376 0.706300 0.328545 Ga\n0.015624 0.206300 0.171455 Ga\n0.138824 0.574450 0.372332 N\n0.861176 0.074450 0.127668 N\n0.361176 0.425550 0.872332 N\n0.638824 0.925550 0.627668 N\n0.861176 0.425550 0.627668 N\n0.138824 0.925550 0.872332 N\n0.638824 0.574450 0.127668 N\n0.361176 0.074450 0.372332 N\n0.348850 0.860983 0.131949 N\n0.651150 0.360983 0.368051 N\n0.151150 0.139017 0.631949 N\n0.848850 0.639017 0.868051 N\n0.651150 0.139017 0.868051 N\n0.348850 0.639017 0.631949 N\n0.848850 0.860983 0.368051 N\n0.151150 0.360983 0.131949 N\n0.491239 0.691393 0.247219 N\n0.508761 0.191393 0.252781 N\n0.008761 0.308607 0.747219 N\n0.991239 0.808607 0.752781 N\n0.508761 0.308607 0.752781 N\n0.491239 0.808607 0.747219 N\n0.991239 0.691393 0.252781 N\n0.008761 0.191393 0.247219 N\n0.974325 0.768338 0.025338 O\n0.025675 0.268338 0.474662 O\n0.525675 0.231662 0.525338 O\n0.474325 0.731662 0.974662 O\n0.025675 0.231662 0.974662 O\n0.974325 0.731662 0.525338 O\n0.474325 0.768338 0.474662 O\n0.525675 0.268338 0.025338 O\n","nsites":72,"nelements":4,"elements":["Ba","Ga","N","O"],"chemical_system":"Ba-Ga-N-O","density":5.609792154392832,"density_atomic":0.04490752491844371,"volume":1603.2947736656336,"volume_molar":13.41009278720387,"formula_full":"Ba32 Ga8 N24 O8","formula_reduced":"Ba4GaN3O","formula_anonymous":"ABC3D4","energy":-402.03374315,"energy_per_atom":-5.583801988194445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-387.87374315,"band_gap":1.2876000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0284314,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.786000Z","spacegroup":61},{"id":"mp-1208897","created_at":"2022-09-04T14:39:06.575966Z","structure_string":"Sr1 Mg2 In2\n1.0\n-2.347276 2.347276 6.508558\n2.347276 -2.347276 6.508558\n2.347276 2.347276 -6.508558\nSr Mg In\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.389708 0.389708 0.000000 In\n0.610292 0.610292 0.000000 In\n","nsites":5,"nelements":3,"elements":["Sr","Mg","In"],"chemical_system":"In-Mg-Sr","density":4.235435403274222,"density_atomic":0.03485755466102233,"volume":143.44092833313385,"volume_molar":17.276429223344085,"formula_full":"Sr1 Mg2 In2","formula_reduced":"Sr(MgIn)2","formula_anonymous":"AB2C2","energy":-11.75615554,"energy_per_atom":-2.351231108,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.75615554,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025992,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.224000Z","spacegroup":139},{"id":"mp-3539","created_at":"2022-09-04T14:39:06.580415Z","structure_string":"Nb1 Ga1 Ni2\n1.0\n0.000000 2.995461 2.995461\n2.995461 0.000000 2.995461\n2.995461 2.995461 0.000000\nNb Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n","nsites":4,"nelements":3,"elements":["Nb","Ga","Ni"],"chemical_system":"Ga-Nb-Ni","density":8.64990264907728,"density_atomic":0.0744113162761406,"volume":53.755264658348324,"volume_molar":8.093044259090673,"formula_full":"Nb1 Ga1 Ni2","formula_reduced":"NbGaNi2","formula_anonymous":"ABC2","energy":-26.02435502,"energy_per_atom":-6.506088755,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.02435502,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002159,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.769000Z","spacegroup":225},{"id":"mp-1232079","created_at":"2022-09-04T14:39:06.589822Z","structure_string":"Nd8 Mg4 S16\n1.0\n7.591602 -0.110177 0.691954\n-0.184154 8.799200 1.330536\n0.260384 0.340764 11.934687\nNd Mg S\n8 4 16\ndirect\n0.136326 0.706035 0.658294 Nd\n0.863674 0.293965 0.341706 Nd\n0.247762 0.869559 0.997215 Nd\n0.752238 0.130441 0.002785 Nd\n0.368624 0.552642 0.334531 Nd\n0.631376 0.447358 0.665469 Nd\n0.360918 0.027498 0.345728 Nd\n0.639082 0.972502 0.654272 Nd\n0.139555 0.207143 0.685689 Mg\n0.860445 0.792857 0.314311 Mg\n0.248027 0.389003 0.993324 Mg\n0.751973 0.610997 0.006676 Mg\n0.099175 0.639886 0.887739 S\n0.900825 0.360114 0.112261 S\n0.115361 0.165982 0.892294 S\n0.884639 0.834018 0.107706 S\n0.149403 0.770671 0.393604 S\n0.850597 0.229329 0.606396 S\n0.201206 0.280324 0.378185 S\n0.798794 0.719676 0.621815 S\n0.296423 0.993882 0.609081 S\n0.703577 0.006118 0.390919 S\n0.300360 0.454556 0.602601 S\n0.699640 0.545444 0.397399 S\n0.396864 0.085797 0.117048 S\n0.603136 0.914203 0.882952 S\n0.403670 0.588797 0.104787 S\n0.596330 0.411203 0.895213 S\n","nsites":28,"nelements":3,"elements":["Nd","Mg","S"],"chemical_system":"Mg-Nd-S","density":3.6994157268099217,"density_atomic":0.0353586145099846,"volume":791.8862316308614,"volume_molar":17.031608402810757,"formula_full":"Nd8 Mg4 S16","formula_reduced":"Nd2MgS4","formula_anonymous":"AB2C4","energy":-165.33501093,"energy_per_atom":-5.904821818928572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-157.28701093,"band_gap":2.091,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006571,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.941000Z","spacegroup":2}]}