{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12173","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12171","results":[{"id":"mp-2861","created_at":"2022-09-04T14:47:57.865609Z","structure_string":"Ca1 Tl1\n1.0\n3.907759 0.000000 0.000000\n0.000000 3.907759 0.000000\n0.000000 0.000000 3.907759\nCa Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Tl\n","nsites":2,"nelements":2,"elements":["Ca","Tl"],"chemical_system":"Ca-Tl","density":6.802615094864166,"density_atomic":0.03351557539089405,"volume":59.67374800145565,"volume_molar":17.968185507076733,"formula_full":"Ca1 Tl1","formula_reduced":"CaTl","formula_anonymous":"AB","energy":-5.25902613,"energy_per_atom":-2.629513065,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.25902613,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015355,"is_theoretical":false,"updated_at":"2021-11-28T01:38:16.701000Z","spacegroup":221},{"id":"mp-561036","created_at":"2022-09-04T14:47:57.866433Z","structure_string":"Fe2 Te12 O26\n1.0\n7.131264 -5.190294 0.000000\n7.131264 5.190294 0.000000\n3.353651 0.000000 8.157641\nFe Te O\n2 12 26\ndirect\n0.743750 0.743750 0.743750 Fe\n0.256250 0.256250 0.256250 Fe\n0.666587 0.057266 0.989153 Te\n0.468666 0.176533 0.577610 Te\n0.176533 0.577610 0.468666 Te\n0.942734 0.010847 0.333413 Te\n0.422390 0.531334 0.823467 Te\n0.531334 0.823467 0.422390 Te\n0.823467 0.422390 0.531334 Te\n0.057266 0.989153 0.666587 Te\n0.333413 0.942734 0.010847 Te\n0.010847 0.333413 0.942734 Te\n0.989153 0.666587 0.057266 Te\n0.577610 0.468666 0.176533 Te\n0.387323 0.701150 0.625260 O\n0.911649 0.911649 0.911649 O\n0.899218 0.919871 0.600800 O\n0.374740 0.612677 0.298850 O\n0.636164 0.885422 0.543584 O\n0.200550 0.697419 0.943890 O\n0.399200 0.100782 0.080129 O\n0.088351 0.088351 0.088351 O\n0.302581 0.056110 0.799450 O\n0.456416 0.363836 0.114578 O\n0.612677 0.298850 0.374740 O\n0.363836 0.114578 0.456416 O\n0.885422 0.543584 0.636164 O\n0.943890 0.200550 0.697419 O\n0.600800 0.899218 0.919871 O\n0.919871 0.600800 0.899218 O\n0.100782 0.080129 0.399200 O\n0.697419 0.943890 0.200550 O\n0.701150 0.625260 0.387323 O\n0.056110 0.799450 0.302581 O\n0.080129 0.399200 0.100782 O\n0.543584 0.636164 0.885422 O\n0.625260 0.387323 0.701150 O\n0.298850 0.374740 0.612677 O\n0.799450 0.302581 0.056110 O\n0.114578 0.456416 0.363836 O\n","nsites":40,"nelements":3,"elements":["Fe","Te","O"],"chemical_system":"Fe-O-Te","density":5.6614267581319035,"density_atomic":0.06623795769510354,"volume":603.8833531692189,"volume_molar":9.091676388514571,"formula_full":"Fe2 Te12 O26","formula_reduced":"FeTe6O13","formula_anonymous":"AB6C13","energy":-243.65700501,"energy_per_atom":-6.09142512525,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-221.28300501,"band_gap":2.2236,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9995897,"is_theoretical":false,"updated_at":"2021-11-28T01:38:24.647000Z","spacegroup":148},{"id":"mp-14389","created_at":"2022-09-04T14:47:57.869410Z","structure_string":"Na12 Al4 P32 O92\n1.0\n12.091007 0.000000 0.000000\n0.000000 12.091007 0.000000\n0.000000 0.000000 12.091007\nNa Al P O\n12 4 32 92\ndirect\n0.375000 0.956076 0.793924 Na\n0.293924 0.125000 0.043924 Na\n0.456076 0.706076 0.625000 Na\n0.543924 0.206076 0.875000 Na\n0.875000 0.543924 0.206076 Na\n0.125000 0.043924 0.293924 Na\n0.625000 0.456076 0.706076 Na\n0.956076 0.793924 0.375000 Na\n0.043924 0.293924 0.125000 Na\n0.706076 0.625000 0.456076 Na\n0.793924 0.375000 0.956076 Na\n0.206076 0.875000 0.543924 Na\n0.125000 0.625000 0.875000 Al\n0.375000 0.375000 0.375000 Al\n0.875000 0.125000 0.625000 Al\n0.625000 0.875000 0.125000 Al\n0.635374 0.354492 0.430844 P\n0.645508 0.930844 0.864626 P\n0.430844 0.635374 0.354492 P\n0.930844 0.864626 0.645508 P\n0.854492 0.069156 0.364626 P\n0.069156 0.364626 0.854492 P\n0.354492 0.430844 0.635374 P\n0.145508 0.569156 0.135374 P\n0.569156 0.135374 0.145508 P\n0.395508 0.114626 0.319156 P\n0.104492 0.885374 0.819156 P\n0.680844 0.895508 0.385374 P\n0.319156 0.395508 0.114626 P\n0.885374 0.819156 0.104492 P\n0.385374 0.680844 0.895508 P\n0.135374 0.145508 0.569156 P\n0.864626 0.645508 0.930844 P\n0.364626 0.854492 0.069156 P\n0.895508 0.385374 0.680844 P\n0.604492 0.614626 0.180844 P\n0.819156 0.104492 0.885374 P\n0.180844 0.604492 0.614626 P\n0.114626 0.319156 0.395508 P\n0.614626 0.180844 0.604492 P\n0.017749 0.017749 0.017749 P\n0.267749 0.232251 0.767749 P\n0.767749 0.267749 0.232251 P\n0.232251 0.767749 0.267749 P\n0.482251 0.982251 0.517749 P\n0.517749 0.482251 0.982251 P\n0.982251 0.517749 0.482251 P\n0.732251 0.732251 0.732251 P\n0.661467 0.661467 0.661467 O\n0.911467 0.588533 0.411467 O\n0.588533 0.411467 0.911467 O\n0.411467 0.911467 0.588533 O\n0.161467 0.838533 0.338533 O\n0.838533 0.338533 0.161467 O\n0.338533 0.161467 0.838533 O\n0.088533 0.088533 0.088533 O\n0.437388 0.511078 0.677488 O\n0.937388 0.988922 0.322512 O\n0.511078 0.677488 0.437388 O\n0.488922 0.177488 0.062612 O\n0.677488 0.437388 0.511078 O\n0.822512 0.562612 0.011078 O\n0.187388 0.927488 0.738922 O\n0.687388 0.572512 0.261078 O\n0.812612 0.427488 0.761078 O\n0.572512 0.261078 0.687388 O\n0.761078 0.812612 0.427488 O\n0.261078 0.687388 0.572512 O\n0.927488 0.738922 0.187388 O\n0.738922 0.187388 0.927488 O\n0.427488 0.761078 0.812612 O\n0.072512 0.238922 0.312612 O\n0.238922 0.312612 0.072512 O\n0.322512 0.937388 0.988922 O\n0.177488 0.062612 0.488922 O\n0.011078 0.822512 0.562612 O\n0.988922 0.322512 0.937388 O\n0.062612 0.488922 0.177488 O\n0.562612 0.011078 0.822512 O\n0.312612 0.072512 0.238922 O\n0.375000 0.732420 0.017580 O\n0.517580 0.125000 0.267580 O\n0.734343 0.329781 0.341884 O\n0.232420 0.482420 0.625000 O\n0.982420 0.875000 0.767580 O\n0.017580 0.375000 0.732420 O\n0.482420 0.625000 0.232420 O\n0.267580 0.517580 0.125000 O\n0.732420 0.017580 0.375000 O\n0.625000 0.232420 0.482420 O\n0.125000 0.267580 0.517580 O\n0.875000 0.767580 0.982420 O\n0.329781 0.341884 0.734343 O\n0.829781 0.158116 0.265657 O\n0.341884 0.734343 0.329781 O\n0.658116 0.234343 0.170219 O\n0.031859 0.122460 0.633455 O\n0.281859 0.616545 0.872460 O\n0.781859 0.883455 0.127540 O\n0.383455 0.372460 0.218141 O\n0.616545 0.872460 0.281859 O\n0.127540 0.781859 0.883455 O\n0.372460 0.218141 0.383455 O\n0.633455 0.031859 0.122460 O\n0.122460 0.633455 0.031859 O\n0.377540 0.366545 0.531859 O\n0.133455 0.468141 0.877540 O\n0.877540 0.133455 0.468141 O\n0.866545 0.968141 0.622460 O\n0.366545 0.531859 0.377540 O\n0.622460 0.866545 0.968141 O\n0.531859 0.377540 0.366545 O\n0.968141 0.622460 0.866545 O\n0.468141 0.877540 0.133455 O\n0.872460 0.281859 0.616545 O\n0.627540 0.718141 0.116545 O\n0.883455 0.127540 0.781859 O\n0.116545 0.627540 0.718141 O\n0.218141 0.383455 0.372460 O\n0.718141 0.116545 0.627540 O\n0.420219 0.015657 0.408116 O\n0.670219 0.841884 0.765657 O\n0.170219 0.658116 0.234343 O\n0.158116 0.265657 0.829781 O\n0.841884 0.765657 0.670219 O\n0.234343 0.170219 0.658116 O\n0.265657 0.829781 0.158116 O\n0.408116 0.420219 0.015657 O\n0.015657 0.408116 0.420219 O\n0.484343 0.591884 0.920219 O\n0.908116 0.079781 0.984343 O\n0.984343 0.908116 0.079781 O\n0.091884 0.579781 0.515657 O\n0.591884 0.920219 0.484343 O\n0.515657 0.091884 0.579781 O\n0.920219 0.484343 0.591884 O\n0.579781 0.515657 0.091884 O\n0.079781 0.984343 0.908116 O\n0.765657 0.670219 0.841884 O\n0.767580 0.982420 0.875000 O\n","nsites":140,"nelements":4,"elements":["Na","Al","P","O"],"chemical_system":"Al-Na-O-P","density":2.674454411785209,"density_atomic":0.07920281508463065,"volume":1767.613939610678,"volume_molar":7.603442824052602,"formula_full":"Na12 Al4 P32 O92","formula_reduced":"Na3AlP8O23","formula_anonymous":"AB3C8D23","energy":-1035.97959697,"energy_per_atom":-7.399854264071429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-972.77559697,"band_gap":5.3705,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.1e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:38:20.446000Z","spacegroup":213},{"id":"mp-1217589","created_at":"2022-09-04T14:48:06.857893Z","structure_string":"Tb1 Cu1 Ni4\n1.0\n2.445636 -4.235965 0.000000\n2.445636 4.235965 0.000000\n0.000000 0.000000 3.978179\nTb Cu Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.331660 0.165830 0.500000 Ni\n0.834170 0.165830 0.500000 Ni\n0.834170 0.668340 0.500000 Ni\n","nsites":6,"nelements":3,"elements":["Tb","Cu","Ni"],"chemical_system":"Cu-Ni-Tb","density":9.211694305533522,"density_atomic":0.07279352535027535,"volume":82.42491308297798,"volume_molar":8.272907145274317,"formula_full":"Tb1 Cu1 Ni4","formula_reduced":"TbCuNi4","formula_anonymous":"ABC4","energy":-33.7057241,"energy_per_atom":-5.617620683333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.7057241,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.5385889,"is_theoretical":true,"updated_at":"2021-11-28T01:38:33.389000Z","spacegroup":187},{"id":"mp-1194680","created_at":"2022-09-04T14:47:57.831951Z","structure_string":"Ta4 Tl4 V8 O32\n1.0\n5.679367 0.000000 0.000000\n0.000000 9.125588 0.000000\n0.000000 0.000000 15.135446\nTa Tl V O\n4 4 8 32\ndirect\n0.250000 0.994695 0.658619 Ta\n0.250000 0.505305 0.158619 Ta\n0.750000 0.005305 0.341381 Ta\n0.750000 0.494695 0.841381 Ta\n0.250000 0.440073 0.605395 Tl\n0.250000 0.059927 0.105395 Tl\n0.750000 0.559927 0.394605 Tl\n0.750000 0.940073 0.894605 Tl\n0.250000 0.244033 0.840146 V\n0.250000 0.255967 0.340146 V\n0.750000 0.755967 0.159854 V\n0.750000 0.744033 0.659854 V\n0.250000 0.816473 0.437768 V\n0.250000 0.683527 0.937768 V\n0.750000 0.183527 0.562232 V\n0.750000 0.316473 0.062232 V\n0.997620 0.348622 0.811547 O\n0.502380 0.151378 0.311547 O\n0.497620 0.651378 0.188453 O\n0.002380 0.848622 0.688453 O\n0.002380 0.651378 0.188453 O\n0.497620 0.848622 0.688453 O\n0.502380 0.348622 0.811547 O\n0.997620 0.151378 0.311547 O\n0.995422 0.858153 0.374239 O\n0.504578 0.641847 0.874239 O\n0.495422 0.141847 0.625761 O\n0.004578 0.358153 0.125761 O\n0.004578 0.141847 0.625761 O\n0.495422 0.358153 0.125761 O\n0.504578 0.858153 0.374239 O\n0.995422 0.641847 0.874239 O\n0.250000 0.074765 0.780663 O\n0.250000 0.425235 0.280663 O\n0.750000 0.925235 0.219337 O\n0.750000 0.574765 0.719337 O\n0.250000 0.922107 0.534945 O\n0.250000 0.577893 0.034945 O\n0.750000 0.077893 0.465055 O\n0.750000 0.422107 0.965055 O\n0.250000 0.209986 0.947382 O\n0.250000 0.290014 0.447382 O\n0.750000 0.790014 0.052618 O\n0.750000 0.709986 0.552618 O\n0.250000 0.637343 0.460156 O\n0.250000 0.862657 0.960156 O\n0.750000 0.362657 0.539844 O\n0.750000 0.137343 0.039844 O\n","nsites":48,"nelements":4,"elements":["Ta","Tl","V","O"],"chemical_system":"O-Ta-Tl-V","density":5.209259869452773,"density_atomic":0.061190672093013154,"volume":784.4332862864684,"volume_molar":9.841599305930188,"formula_full":"Ta4 Tl4 V8 O32","formula_reduced":"TaTlV2O8","formula_anonymous":"ABC2D8","energy":-409.35241577,"energy_per_atom":-8.528175328541666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-373.76841577,"band_gap":2.7868,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0889392,"is_theoretical":false,"updated_at":"2021-11-28T01:38:11.968000Z","spacegroup":62},{"id":"mp-674324","created_at":"2022-09-04T14:47:57.840937Z","structure_string":"Sn7 S2 Br10\n1.0\n6.705640 0.000000 0.000000\n1.415824 11.158365 0.000000\n0.852086 5.386601 10.034275\nSn S Br\n7 2 10\ndirect\n0.703987 0.220232 0.548959 Sn\n0.673572 0.541560 0.181164 Sn\n0.870361 0.987106 0.976366 Sn\n0.915752 0.133730 0.293884 Sn\n0.423439 0.879447 0.727678 Sn\n0.361430 0.403545 0.893986 Sn\n0.465539 0.725995 0.379377 Sn\n0.630274 0.027531 0.778333 S\n0.688108 0.770791 0.171445 S\n0.174254 0.234340 0.853741 Br\n0.296686 0.544853 0.319014 Br\n0.121550 0.141960 0.546732 Br\n0.163497 0.797654 0.954116 Br\n0.152305 0.382482 0.118669 Br\n0.172766 0.963080 0.225225 Br\n0.669700 0.632333 0.907363 Br\n0.653897 0.208466 0.067840 Br\n0.701598 0.911368 0.469061 Br\n0.699390 0.417432 0.619643 Br\n","nsites":19,"nelements":3,"elements":["Sn","S","Br"],"chemical_system":"Br-S-Sn","density":3.746895641882797,"density_atomic":0.025306192318738926,"volume":750.8043786552089,"volume_molar":23.797103428873726,"formula_full":"Sn7 S2 Br10","formula_reduced":"Sn7(SBr5)2","formula_anonymous":"A2B7C10","energy":-70.95729527,"energy_per_atom":-3.734594487894737,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.61129527,"band_gap":2.014,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0059889,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.121000Z","spacegroup":1},{"id":"mp-1045889","created_at":"2022-09-04T14:47:57.863811Z","structure_string":"Mg2 Cr9 O13\n1.0\n1.496251 5.099255 0.000000\n-1.496251 5.099255 0.000000\n0.000000 2.358429 16.822249\nMg Cr O\n2 9 13\ndirect\n0.781057 0.781057 0.230731 Mg\n0.218943 0.218943 0.769269 Mg\n0.500000 0.500000 0.500000 Cr\n0.356017 0.356017 0.042554 Cr\n0.643983 0.643983 0.957446 Cr\n0.248955 0.248955 0.415580 Cr\n0.751045 0.751045 0.584420 Cr\n0.067872 0.067872 0.123188 Cr\n0.932128 0.932128 0.876812 Cr\n0.003318 0.003318 0.328937 Cr\n0.996682 0.996682 0.671063 Cr\n0.000000 0.000000 0.000000 O\n0.147082 0.147082 0.221112 O\n0.852918 0.852918 0.778888 O\n0.697460 0.697460 0.072699 O\n0.302540 0.302540 0.927301 O\n0.430359 0.430359 0.146485 O\n0.569641 0.569641 0.853515 O\n0.367300 0.367300 0.309238 O\n0.632700 0.632700 0.690762 O\n0.601854 0.601854 0.385670 O\n0.398146 0.398146 0.614330 O\n0.876861 0.876861 0.474226 O\n0.123139 0.123139 0.525774 O\n","nsites":24,"nelements":3,"elements":["Mg","Cr","O"],"chemical_system":"Cr-Mg-O","density":4.687081131758626,"density_atomic":0.09349448741598657,"volume":256.69962650542595,"volume_molar":6.441172016062925,"formula_full":"Mg2 Cr9 O13","formula_reduced":"Mg2Cr9O13","formula_anonymous":"A2B9C13","energy":-206.15948231,"energy_per_atom":-8.589978429583333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.23748231,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.0020229,"is_theoretical":true,"updated_at":"2021-11-28T01:38:17.663000Z","spacegroup":12},{"id":"mp-1196399","created_at":"2022-09-04T14:47:57.888777Z","structure_string":"Hg4 C16 N4 Cl12\n1.0\n15.505272 0.000000 0.000000\n0.000000 7.922669 0.000000\n0.000000 1.735069 9.260775\nHg C N Cl\n4 16 4 12\ndirect\n0.458685 0.071952 0.727715 Hg\n0.958685 0.928048 0.272285 Hg\n0.402270 0.616359 0.691966 Hg\n0.902270 0.383641 0.308034 Hg\n0.628614 0.464394 0.229726 C\n0.128614 0.535606 0.770274 C\n0.645489 0.558071 0.465439 C\n0.145489 0.441929 0.534561 C\n0.627308 0.448507 0.096291 C\n0.127308 0.551493 0.903709 C\n0.622976 0.420578 0.968877 C\n0.122976 0.579422 0.031123 C\n0.350578 0.018852 0.535111 C\n0.850578 0.981148 0.464889 C\n0.299097 0.054771 0.283127 C\n0.799097 0.945229 0.716873 C\n0.208092 0.075504 0.055436 C\n0.708092 0.924496 0.944564 C\n0.251282 0.063486 0.169896 C\n0.751282 0.936514 0.830104 C\n0.637628 0.515407 0.348752 N\n0.137628 0.484593 0.651248 N\n0.325158 0.038101 0.411788 N\n0.825158 0.961899 0.588212 N\n0.567589 0.932504 0.619007 Cl\n0.067589 0.067496 0.380993 Cl\n0.644193 0.943547 0.073892 Cl\n0.144193 0.056453 0.926108 Cl\n0.386900 0.242030 0.870576 Cl\n0.886900 0.757970 0.129424 Cl\n0.631789 0.428330 0.797810 Cl\n0.131789 0.571670 0.202190 Cl\n0.390844 0.538458 0.468803 Cl\n0.890844 0.461542 0.531197 Cl\n0.406707 0.711015 0.911391 Cl\n0.906707 0.288985 0.088609 Cl\n","nsites":36,"nelements":4,"elements":["Hg","C","N","Cl"],"chemical_system":"C-Cl-Hg-N","density":2.154445218252079,"density_atomic":0.03164493929285876,"volume":1137.6226595613673,"volume_molar":19.030343854566986,"formula_full":"Hg4 C16 N4 Cl12","formula_reduced":"HgC4NCl3","formula_anonymous":"ABC3D4","energy":-191.91524022,"energy_per_atom":-5.330978894999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.10324022,"band_gap":0.6603,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9992293,"is_theoretical":true,"updated_at":"2021-11-28T01:38:22.460000Z","spacegroup":4},{"id":"mp-1368842","created_at":"2022-09-04T14:47:57.889470Z","structure_string":"Mn2 Nb4 Zn2 O16\n1.0\n2.892677 9.828072 0.000000\n-2.892677 9.828072 0.000000\n0.000000 0.343858 5.093858\nMn Nb Zn O\n2 4 2 16\ndirect\n0.359869 0.640131 0.000000 Mn\n0.649855 0.350145 0.500000 Mn\n0.697491 0.061755 0.002442 Nb\n0.938245 0.302509 0.997558 Nb\n0.295953 0.935083 0.490355 Nb\n0.064917 0.704047 0.509645 Nb\n0.434978 0.113756 0.556241 Zn\n0.886244 0.565022 0.443759 Zn\n0.812793 0.069437 0.658683 O\n0.930563 0.187207 0.341317 O\n0.196018 0.922589 0.830713 O\n0.077411 0.803982 0.169287 O\n0.557915 0.337814 0.187959 O\n0.662186 0.442085 0.812041 O\n0.445791 0.658951 0.313566 O\n0.341049 0.554209 0.686434 O\n0.729368 0.934530 0.341869 O\n0.065470 0.270632 0.658131 O\n0.168968 0.449134 0.410673 O\n0.550866 0.831032 0.589327 O\n0.797873 0.564663 0.116014 O\n0.435337 0.202127 0.883986 O\n0.924447 0.750896 0.832315 O\n0.249104 0.075553 0.167685 O\n","nsites":24,"nelements":4,"elements":["Mn","Nb","Zn","O"],"chemical_system":"Mn-Nb-O-Zn","density":4.978274083816302,"density_atomic":0.08286404700541147,"volume":289.6310386389005,"volume_molar":7.267495346451907,"formula_full":"Mn2 Nb4 Zn2 O16","formula_reduced":"MnNb2ZnO8","formula_anonymous":"ABC2D8","energy":-199.16746129,"energy_per_atom":-8.298644220416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.83946129,"band_gap":1.2081999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9999303,"is_theoretical":true,"updated_at":"2021-11-28T01:38:18.715000Z","spacegroup":5},{"id":"mp-697038","created_at":"2022-09-04T14:47:59.883909Z","structure_string":"Ba2 H6 Ru1\n1.0\n0.000000 4.039303 4.039303\n4.039303 0.000000 4.039303\n4.039303 4.039303 0.000000\nBa H Ru\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.785251 0.785251 0.214749 H\n0.214749 0.785251 0.214749 H\n0.785251 0.214749 0.214749 H\n0.214749 0.214749 0.785251 H\n0.785251 0.214749 0.785251 H\n0.214749 0.785251 0.785251 H\n0.000000 0.000000 0.000000 Ru\n","nsites":9,"nelements":3,"elements":["Ba","H","Ru"],"chemical_system":"Ba-H-Ru","density":4.809539203323004,"density_atomic":0.06827995362579255,"volume":131.81028284413298,"volume_molar":8.819778632253135,"formula_full":"Ba2 H6 Ru1","formula_reduced":"Ba2H6Ru","formula_anonymous":"AB2C6","energy":-39.34655686,"energy_per_atom":-4.371839651111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.27255686,"band_gap":1.8699,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.6e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:38:23.673000Z","spacegroup":225},{"id":"mp-1190606","created_at":"2022-09-04T14:47:59.952294Z","structure_string":"Nd6 Zn4 Pd13\n1.0\n-4.854052 4.854052 4.854052\n4.854052 -4.854052 4.854052\n4.854052 4.854052 -4.854052\nNd Zn Pd\n6 4 13\ndirect\n0.697216 0.697216 0.000000 Nd\n0.302784 0.000000 0.302784 Nd\n0.000000 0.302784 0.302784 Nd\n0.302784 0.302784 0.000000 Nd\n0.697216 0.000000 0.697216 Nd\n0.000000 0.697216 0.697216 Nd\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.331082 0.331082 0.662164 Pd\n0.668918 0.000000 0.331082 Pd\n0.000000 0.668918 0.331082 Pd\n0.668918 0.331082 0.000000 Pd\n0.331082 0.662164 0.331082 Pd\n0.000000 0.331082 0.668918 Pd\n0.331082 0.668918 0.000000 Pd\n0.331082 0.000000 0.668918 Pd\n0.662164 0.331082 0.331082 Pd\n0.668918 0.668918 0.337836 Pd\n0.668918 0.337836 0.668918 Pd\n0.337836 0.668918 0.668918 Pd\n0.000000 0.000000 0.000000 Pd\n","nsites":23,"nelements":3,"elements":["Nd","Zn","Pd"],"chemical_system":"Nd-Pd-Zn","density":9.112643112196572,"density_atomic":0.05027528847621738,"volume":457.4812138746872,"volume_molar":11.97833158699579,"formula_full":"Nd6 Zn4 Pd13","formula_reduced":"Nd6Zn4Pd13","formula_anonymous":"A4B6C13","energy":-119.3428362,"energy_per_atom":-5.188818965217391,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.3428362,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0357968,"is_theoretical":false,"updated_at":"2021-11-28T01:38:28.599000Z","spacegroup":229},{"id":"mp-1211668","created_at":"2022-09-04T14:47:57.874277Z","structure_string":"La2 Nb16 O28\n1.0\n6.045897 0.000000 0.000000\n0.000000 9.287742 0.000000\n0.000000 0.000000 10.411324\nLa Nb O\n2 16 28\ndirect\n0.500000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.269052 0.125756 0.423205 Nb\n0.730948 0.874244 0.576795 Nb\n0.269052 0.874244 0.576795 Nb\n0.730948 0.374244 0.923205 Nb\n0.730948 0.125756 0.423205 Nb\n0.269052 0.625756 0.076795 Nb\n0.730948 0.625756 0.076795 Nb\n0.269052 0.374244 0.923205 Nb\n0.500000 0.380289 0.164116 Nb\n0.500000 0.619711 0.835884 Nb\n0.500000 0.119711 0.664116 Nb\n0.500000 0.880289 0.335884 Nb\n0.000000 0.115026 0.164696 Nb\n0.000000 0.884974 0.835304 Nb\n0.000000 0.384974 0.664696 Nb\n0.000000 0.615026 0.335304 Nb\n0.000000 0.234982 0.320716 O\n0.000000 0.765018 0.679284 O\n0.000000 0.265018 0.820716 O\n0.000000 0.734982 0.179284 O\n0.260544 0.233948 0.083079 O\n0.739456 0.766052 0.916921 O\n0.260544 0.766052 0.916921 O\n0.739456 0.266052 0.583079 O\n0.739456 0.233948 0.083079 O\n0.260544 0.733948 0.416921 O\n0.739456 0.733948 0.416921 O\n0.260544 0.266052 0.583079 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.271531 0.353434 O\n0.500000 0.728469 0.646566 O\n0.500000 0.228469 0.853434 O\n0.500000 0.771531 0.146566 O\n0.256546 0.004116 0.245780 O\n0.743454 0.995884 0.754220 O\n0.256546 0.995884 0.754220 O\n0.743454 0.495884 0.745780 O\n0.743454 0.004116 0.245780 O\n0.256546 0.504116 0.254220 O\n0.743454 0.504116 0.254220 O\n0.256546 0.495884 0.745780 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n","nsites":46,"nelements":3,"elements":["La","Nb","O"],"chemical_system":"La-Nb-O","density":6.283701206262663,"density_atomic":0.07868301315746695,"volume":584.6242810750142,"volume_molar":7.653673287712043,"formula_full":"La2 Nb16 O28","formula_reduced":"LaNb8O14","formula_anonymous":"AB8C14","energy":-441.96688143,"energy_per_atom":-9.60797568326087,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-422.73088143,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003636,"is_theoretical":true,"updated_at":"2021-11-28T01:38:21.544000Z","spacegroup":55}]}