{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=87","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=85","results":[{"id":"mp-1186734","created_at":"2022-09-04T14:47:30.799206Z","structure_string":"Pr3 Y1\n1.0\n5.206904 0.000000 0.000000\n0.000000 5.206904 0.000000\n0.000000 0.000000 5.206904\nPr Y\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Y\n","nsites":4,"nelements":2,"elements":["Pr","Y"],"chemical_system":"Pr-Y","density":6.01818271278555,"density_atomic":0.028334873586723666,"volume":141.16879638645023,"volume_molar":21.253459068974568,"formula_full":"Pr3 Y1","formula_reduced":"Pr3Y","formula_anonymous":"AB3","energy":-20.7881303,"energy_per_atom":-5.197032575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.7881303,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.22e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.639000Z","spacegroup":221},{"id":"mp-1519973","created_at":"2022-09-04T14:47:30.832064Z","structure_string":"Ba2 Gd1 W1 O6\n1.0\n0.000000 -4.287620 -4.287620\n4.287620 0.000000 -4.287620\n4.287620 -4.287620 -0.000000\nBa Gd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.733918 0.266082 0.266082 O\n0.266082 0.733918 0.733918 O\n0.733918 0.266082 0.733918 O\n0.266082 0.733918 0.266082 O\n0.733918 0.733918 0.266082 O\n0.266082 0.266082 0.733918 O\n","nsites":10,"nelements":4,"elements":["Ba","Gd","W","O"],"chemical_system":"Ba-Gd-O-W","density":7.497075003035293,"density_atomic":0.06343386011551164,"volume":157.6445132266935,"volume_molar":9.493574486928301,"formula_full":"Ba2 Gd1 W1 O6","formula_reduced":"Ba2GdWO6","formula_anonymous":"ABC2D6","energy":-90.98115719,"energy_per_atom":-9.098115719,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.42115719,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.867000Z","spacegroup":225},{"id":"mp-1096263","created_at":"2022-09-04T14:47:30.882445Z","structure_string":"Ti2 V1 Rh1\n1.0\n-4.258455 5.273593 7.445104\n4.258455 -5.273593 7.445104\n4.258455 5.273593 -7.445104\nTi V Rh\n2 1 1\ndirect\n0.000000 0.238733 0.238733 Ti\n0.000000 0.761267 0.761267 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Rh\n","nsites":4,"nelements":3,"elements":["Ti","V","Rh"],"chemical_system":"Rh-Ti-V","density":0.6196852889627426,"density_atomic":0.005980955342473266,"volume":668.7894777602378,"volume_molar":100.68860934697604,"formula_full":"Ti2 V1 Rh1","formula_reduced":"Ti2VRh","formula_anonymous":"ABC2","energy":-19.98933369,"energy_per_atom":-4.9973334225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.98933369,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.2479185,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.305000Z","spacegroup":71},{"id":"mp-1206740","created_at":"2022-09-04T14:47:30.893973Z","structure_string":"Ce2 P3 Rh3\n1.0\n5.397520 0.000000 0.000000\n0.000000 5.397520 0.000000\n0.000000 0.000000 18.367780\nCe P Rh\n2 3 3\ndirect\n0.500000 0.500000 0.759170 Ce\n0.500000 0.500000 0.240830 Ce\n0.500000 0.500000 0.378235 P\n0.500000 0.500000 0.621765 P\n0.500000 0.500000 0.000000 P\n0.500000 0.500000 0.124906 Rh\n0.500000 0.500000 0.875094 Rh\n0.500000 0.500000 0.500000 Rh\n","nsites":8,"nelements":3,"elements":["Ce","P","Rh"],"chemical_system":"Ce-P-Rh","density":2.1159497756756838,"density_atomic":0.014950124092593766,"volume":535.1126151496742,"volume_molar":40.28154363603808,"formula_full":"Ce2 P3 Rh3","formula_reduced":"Ce2(PRh)3","formula_anonymous":"A2B3C3","energy":-41.59651728,"energy_per_atom":-5.19956466,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.59651728,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.5529446,"is_theoretical":true,"updated_at":"2021-11-28T01:38:10.515000Z","spacegroup":123},{"id":"mp-1236434","created_at":"2022-09-04T14:47:28.981384Z","structure_string":"Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n","nsites":18,"nelements":6,"elements":["Sr","Li","Mn","Cu","S","O"],"chemical_system":"Cu-Li-Mn-O-S-Sr","density":4.570123565337172,"density_atomic":0.05826851950352113,"volume":308.9146618683571,"volume_molar":10.33515320332806,"formula_full":"Sr4 Li1 Mn2 Cu3 S4 O4","formula_reduced":"Sr4LiMn2Cu3(SO)4","formula_anonymous":"AB2C3D4E4F4","energy":-106.95428245,"energy_per_atom":-5.941904580555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.85828245,"band_gap":0.3556999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":10.0006331,"is_theoretical":true,"updated_at":"2021-11-28T01:38:10.583000Z","spacegroup":5},{"id":"mp-1246703","created_at":"2022-09-04T14:47:31.106728Z","structure_string":"Zn10 Ge4 N12\n1.0\n5.302489 -0.036203 0.368335\n-3.021908 4.823337 0.000000\n-1.327318 -0.831588 13.906512\nZn Ge N\n10 4 12\ndirect\n0.234108 0.850577 0.041272 Zn\n0.765892 0.616470 0.458728 Zn\n0.765892 0.149423 0.958728 Zn\n0.234108 0.383530 0.541272 Zn\n0.283374 0.219720 0.725440 Zn\n0.716626 0.936347 0.774560 Zn\n0.716626 0.780280 0.274560 Zn\n0.283374 0.063653 0.225440 Zn\n0.000000 0.548784 0.750000 Zn\n0.000000 0.451216 0.250000 Zn\n0.577625 0.033755 0.595940 Ge\n0.422375 0.456130 0.904060 Ge\n0.422375 0.966245 0.404060 Ge\n0.577625 0.543870 0.095940 Ge\n0.965647 0.253169 0.645197 N\n0.034353 0.287522 0.854803 N\n0.034353 0.746831 0.354803 N\n0.965647 0.712478 0.145197 N\n0.358245 0.917291 0.707111 N\n0.641755 0.559045 0.792889 N\n0.641755 0.082709 0.292889 N\n0.358245 0.440955 0.207111 N\n0.485681 0.228932 0.502837 N\n0.514319 0.743252 0.997163 N\n0.514319 0.771068 0.497163 N\n0.485681 0.256748 0.002837 N\n","nsites":26,"nelements":3,"elements":["Zn","Ge","N"],"chemical_system":"Ge-N-Zn","density":5.169479780023394,"density_atomic":0.07274131339027487,"volume":357.4309946880347,"volume_molar":8.278845238454451,"formula_full":"Zn10 Ge4 N12","formula_reduced":"Zn5(GeN3)2","formula_anonymous":"A2B5C6","energy":-133.08584847,"energy_per_atom":-5.118686479615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.75384847,"band_gap":0.6863999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020203,"is_theoretical":true,"updated_at":"2021-11-28T01:38:13.133000Z","spacegroup":15},{"id":"mp-752766","created_at":"2022-09-04T14:47:31.148332Z","structure_string":"Li6 Cr3 Si3 O12\n1.0\n5.102004 -0.000186 0.000186\n-2.551163 4.418554 -0.000267\n0.000044 0.000114 11.711802\nLi Cr Si O\n6 3 3 12\ndirect\n0.332987 0.896072 0.585545 Li\n0.103849 0.436864 0.918948 Li\n0.563061 0.666885 0.252273 Li\n0.436915 0.103765 0.081015 Li\n0.667022 0.563100 0.747781 Li\n0.896131 0.332996 0.414446 Li\n0.999848 0.451476 0.166692 Cr\n0.548472 0.548288 0.500054 Cr\n0.451402 0.999738 0.833220 Cr\n0.000029 0.199652 0.666656 Si\n0.199587 0.000047 0.333387 Si\n0.800460 0.800488 0.999956 Si\n0.130758 0.843094 0.960472 O\n0.120372 0.442791 0.559593 O\n0.322382 0.879702 0.226303 O\n0.156870 0.287773 0.293920 O\n0.287834 0.157015 0.706011 O\n0.712219 0.869221 0.627282 O\n0.557342 0.677767 0.892954 O\n0.677677 0.557306 0.107024 O\n0.442695 0.120394 0.440403 O\n0.869233 0.712270 0.372808 O\n0.843170 0.130845 0.039505 O\n0.879690 0.322450 0.773719 O\n","nsites":24,"nelements":4,"elements":["Li","Cr","Si","O"],"chemical_system":"Cr-Li-O-Si","density":2.980473293092047,"density_atomic":0.09090247330926216,"volume":264.01921890891623,"volume_molar":6.6248370817281135,"formula_full":"Li6 Cr3 Si3 O12","formula_reduced":"Li2CrSiO4","formula_anonymous":"ABC2D4","energy":-178.79525187000002,"energy_per_atom":-7.449802161250001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-164.55425187,"band_gap":3.0789,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0002012,"is_theoretical":true,"updated_at":"2021-11-28T01:38:12.358000Z","spacegroup":152},{"id":"mp-1199985","created_at":"2022-09-04T14:47:28.996557Z","structure_string":"Pb14 Cl4 O16\n1.0\n20.136284 0.000000 0.000000\n0.000000 5.927975 0.000000\n0.000000 2.867816 6.705944\nPb Cl O\n14 4 16\ndirect\n0.995644 0.964097 0.344890 Pb\n0.495644 0.035903 0.655110 Pb\n0.034867 0.602618 0.050677 Pb\n0.534867 0.397382 0.949323 Pb\n0.866153 0.170381 0.998778 Pb\n0.366153 0.829619 0.001222 Pb\n0.863749 0.497450 0.348409 Pb\n0.363749 0.502550 0.651591 Pb\n0.146216 0.400369 0.490564 Pb\n0.646216 0.599631 0.509436 Pb\n0.163710 0.015340 0.181331 Pb\n0.663710 0.984660 0.818669 Pb\n0.225021 0.757727 0.798151 Pb\n0.725021 0.242273 0.201849 Pb\n0.063462 0.236453 0.820690 Cl\n0.563462 0.763547 0.179310 Cl\n0.932282 0.799194 0.672518 Cl\n0.432282 0.200806 0.327482 Cl\n0.074341 0.723285 0.314535 O\n0.574341 0.276715 0.685465 O\n0.076939 0.213754 0.300334 O\n0.576939 0.786246 0.699666 O\n0.936352 0.290142 0.200997 O\n0.436352 0.709858 0.799003 O\n0.936089 0.811369 0.175674 O\n0.436089 0.188631 0.824326 O\n0.305268 0.508698 0.911459 O\n0.805268 0.491302 0.088541 O\n0.288549 0.054764 0.769495 O\n0.788549 0.945236 0.230505 O\n0.161223 0.688152 0.042946 O\n0.661223 0.311848 0.957054 O\n0.193635 0.754090 0.521536 O\n0.693635 0.245910 0.478464 O\n","nsites":34,"nelements":3,"elements":["Pb","Cl","O"],"chemical_system":"Cl-O-Pb","density":6.842793819256591,"density_atomic":0.042474991769414355,"volume":800.4710203259633,"volume_molar":14.178085760893449,"formula_full":"Pb14 Cl4 O16","formula_reduced":"Pb7(ClO4)2","formula_anonymous":"A2B7C8","energy":-184.77176188,"energy_per_atom":-5.434463584705883,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-171.32376188,"band_gap":1.2132,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003048,"is_theoretical":true,"updated_at":"2021-11-28T01:38:08.047000Z","spacegroup":4},{"id":"mp-1274308","created_at":"2022-09-04T14:47:31.449254Z","structure_string":"Sr4 Co2 W2 O12\n1.0\n2.840751 2.858931 -3.990838\n0.000096 5.742288 7.991191\n2.840308 -2.858660 3.990708\nSr Co W O\n4 2 2 12\ndirect\n0.878329 0.127279 0.121675 Sr\n0.376802 0.626972 0.623168 Sr\n0.121673 0.872722 0.878323 Sr\n0.623197 0.373028 0.376833 Sr\n0.500000 0.000000 0.500001 Co\n0.000000 0.499999 0.000000 Co\n0.749820 0.750199 0.250147 W\n0.250180 0.249800 0.749853 W\n0.839709 0.599108 0.160305 O\n0.339919 0.099269 0.660102 O\n0.160291 0.400894 0.839695 O\n0.660080 0.900730 0.339899 O\n0.627297 0.352978 0.856874 O\n0.126783 0.853437 0.355343 O\n0.372703 0.647022 0.143125 O\n0.873216 0.146564 0.644657 O\n0.355339 0.146523 0.126855 O\n0.856917 0.647007 0.627391 O\n0.644661 0.853478 0.873146 O\n0.143083 0.352993 0.372608 O\n","nsites":20,"nelements":4,"elements":["Sr","Co","W","O"],"chemical_system":"Co-O-Sr-W","density":6.566322429160341,"density_atomic":0.07693108911247858,"volume":259.9729216202648,"volume_molar":7.827967638928408,"formula_full":"Sr4 Co2 W2 O12","formula_reduced":"Sr2CoWO6","formula_anonymous":"ABC2D6","energy":-158.43358096999998,"energy_per_atom":-7.921679048499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.03758097,"band_gap":2.0256000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.001156,"is_theoretical":true,"updated_at":"2021-11-28T01:38:13.428000Z","spacegroup":12},{"id":"mp-1029915","created_at":"2022-09-04T14:47:30.825089Z","structure_string":"Ca8 Sn4 N8\n1.0\n2.564789 -5.639083 0.000000\n2.564789 5.639083 0.000000\n0.000000 0.000000 12.130428\nCa Sn N\n8 4 8\ndirect\n0.539300 0.460700 0.862445 Ca\n0.460700 0.539300 0.137555 Ca\n0.960700 0.039300 0.362445 Ca\n0.039300 0.960700 0.637555 Ca\n0.861628 0.138372 0.954174 Ca\n0.138372 0.861628 0.045826 Ca\n0.638372 0.361628 0.454174 Ca\n0.361628 0.638372 0.545826 Ca\n0.742916 0.257084 0.685572 Sn\n0.257084 0.742916 0.314428 Sn\n0.757084 0.242916 0.185572 Sn\n0.242916 0.757084 0.814428 Sn\n0.561662 0.438338 0.640556 N\n0.438338 0.561662 0.359444 N\n0.938338 0.061662 0.140556 N\n0.061662 0.938338 0.859444 N\n0.848843 0.151157 0.545271 N\n0.151157 0.848843 0.454729 N\n0.651157 0.348843 0.045271 N\n0.348843 0.651157 0.954729 N\n","nsites":20,"nelements":3,"elements":["Ca","Sn","N"],"chemical_system":"Ca-N-Sn","density":4.294750158701805,"density_atomic":0.056998541942707266,"volume":350.88616863398414,"volume_molar":10.565429491254747,"formula_full":"Ca8 Sn4 N8","formula_reduced":"Ca2SnN2","formula_anonymous":"AB2C2","energy":-114.8839521,"energy_per_atom":-5.744197605,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.9959521,"band_gap":0.1703999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002432,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.849000Z","spacegroup":64},{"id":"mp-1220918","created_at":"2022-09-04T14:47:30.883011Z","structure_string":"Nb18 Fe6 Ge4\n1.0\n0.000000 0.000000 5.043285\n-6.733430 6.733430 2.521643\n-6.768853 -6.768853 -2.521643\nNb Fe Ge\n18 6 4\ndirect\n0.244024 0.500000 0.500000 Nb\n0.755976 0.500000 0.500000 Nb\n0.330830 0.078038 0.739698 Nb\n0.669170 0.921962 0.260302 Nb\n0.832273 0.257530 0.922075 Nb\n0.167727 0.742470 0.077925 Nb\n0.589803 0.742470 0.922075 Nb\n0.410197 0.257530 0.077925 Nb\n0.908868 0.921962 0.739698 Nb\n0.091132 0.078038 0.260302 Nb\n0.431388 0.773009 0.635785 Nb\n0.568612 0.226991 0.364215 Nb\n0.932920 0.360126 0.225967 Nb\n0.067080 0.639874 0.774033 Nb\n0.793047 0.639874 0.225967 Nb\n0.206953 0.360126 0.774033 Nb\n0.704397 0.226991 0.635785 Nb\n0.295603 0.773009 0.364215 Nb\n0.865884 0.768231 0.500000 Fe\n0.134116 0.231769 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.369556 0.500000 0.239111 Ge\n0.630444 0.500000 0.760889 Ge\n","nsites":28,"nelements":3,"elements":["Nb","Fe","Ge"],"chemical_system":"Fe-Ge-Nb","density":8.300299400130546,"density_atomic":0.06090642271204832,"volume":459.72163120427575,"volume_molar":9.887529905460562,"formula_full":"Nb18 Fe6 Ge4","formula_reduced":"Nb9Fe3Ge2","formula_anonymous":"A2B3C9","energy":-254.06662328,"energy_per_atom":-9.073807974285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.06662328,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.8384341,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.512000Z","spacegroup":69},{"id":"mp-570084","created_at":"2022-09-04T14:47:36.158047Z","structure_string":"Hg6 As2 Se8 I2\n1.0\n3.944552 -6.832164 0.000000\n3.944552 6.832164 0.000000\n0.000000 0.000000 10.696369\nHg As Se I\n6 2 8 2\ndirect\n0.498115 0.996231 0.241387 Hg\n0.501885 0.003769 0.741387 Hg\n0.003769 0.501885 0.241387 Hg\n0.996231 0.498115 0.741387 Hg\n0.498115 0.501885 0.241387 Hg\n0.501885 0.498115 0.741387 Hg\n0.000000 0.000000 0.237261 As\n0.000000 0.000000 0.737261 As\n0.302699 0.151349 0.359118 Se\n0.848651 0.697301 0.359118 Se\n0.848651 0.151349 0.359118 Se\n0.151349 0.302699 0.859118 Se\n0.333333 0.666667 0.114868 Se\n0.151349 0.848651 0.859118 Se\n0.666667 0.333333 0.614868 Se\n0.697301 0.848651 0.859118 Se\n0.333333 0.666667 0.530978 I\n0.666667 0.333333 0.030978 I\n","nsites":18,"nelements":4,"elements":["Hg","As","Se","I"],"chemical_system":"As-Hg-I-Se","density":6.448460575018326,"density_atomic":0.031221241203476538,"volume":576.5305704116488,"volume_molar":19.288601374789113,"formula_full":"Hg6 As2 Se8 I2","formula_reduced":"Hg3AsSe4I","formula_anonymous":"ABC3D4","energy":-50.43400232,"energy_per_atom":-2.8018890177777775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.90000232,"band_gap":1.7807,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0026832,"is_theoretical":true,"updated_at":"2021-11-28T01:38:14.699000Z","spacegroup":186}]}