{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12178","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12176","results":[{"id":"mp-1187729","created_at":"2022-09-04T14:48:21.793562Z","structure_string":"Tm3 Np1\n1.0\n4.875459 0.000000 0.000000\n0.000000 4.875459 0.000000\n0.000000 0.000000 4.875459\nTm Np\n3 1\ndirect\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Np\n","nsites":4,"nelements":2,"elements":["Tm","Np"],"chemical_system":"Np-Tm","density":10.657621226562954,"density_atomic":0.0345154440851094,"volume":115.89015022193135,"volume_molar":17.447669933350397,"formula_full":"Tm3 Np1","formula_reduced":"Tm3Np","formula_anonymous":"AB3","energy":-24.99238875,"energy_per_atom":-6.2480971875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.99238875,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.7385806,"is_theoretical":true,"updated_at":"2021-11-28T01:39:32.564000Z","spacegroup":221},{"id":"mp-1223648","created_at":"2022-09-04T14:48:21.794713Z","structure_string":"K2 Br1 Cl1\n1.0\n7.676444 -2.310981 0.000000\n7.676444 2.310981 0.000000\n6.980727 0.000000 3.941812\nK Br Cl\n2 1 1\ndirect\n0.253643 0.253643 0.253643 K\n0.746357 0.746357 0.746357 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n","nsites":4,"nelements":3,"elements":["K","Br","Cl"],"chemical_system":"Br-Cl-K","density":2.298095048170723,"density_atomic":0.028600763539868426,"volume":139.8564060859475,"volume_molar":21.05587409093241,"formula_full":"K2 Br1 Cl1","formula_reduced":"K2BrCl","formula_anonymous":"ABC2","energy":-14.26641607,"energy_per_atom":-3.5666040175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.11841607,"band_gap":4.487,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004868,"is_theoretical":true,"updated_at":"2021-11-28T01:39:28.386000Z","spacegroup":166},{"id":"mp-1216751","created_at":"2022-09-04T14:48:21.796770Z","structure_string":"Ti2 Nb2 Ga2 O12\n1.0\n4.693660 0.000000 0.000000\n0.000000 4.693660 0.000000\n0.000000 0.000000 9.078850\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499120 Ti\n0.000000 0.000000 0.999120 Ti\n0.500000 0.500000 0.833090 Nb\n0.000000 0.000000 0.333090 Nb\n0.500000 0.500000 0.167261 Ga\n0.000000 0.000000 0.667261 Ga\n0.195129 0.804871 0.165055 O\n0.199858 0.800142 0.499840 O\n0.193900 0.806100 0.835369 O\n0.804871 0.195129 0.165055 O\n0.800142 0.199858 0.499840 O\n0.806100 0.193900 0.835369 O\n0.300142 0.300142 0.999840 O\n0.306100 0.306100 0.335369 O\n0.304871 0.304871 0.665055 O\n0.699858 0.699858 0.999840 O\n0.693900 0.693900 0.335369 O\n0.695129 0.695129 0.665055 O\n","nsites":18,"nelements":4,"elements":["Ti","Nb","Ga","O"],"chemical_system":"Ga-Nb-O-Ti","density":5.089149944020281,"density_atomic":0.08999500604877109,"volume":200.01109828522308,"volume_molar":6.691638819087823,"formula_full":"Ti2 Nb2 Ga2 O12","formula_reduced":"TiNbGaO6","formula_anonymous":"ABCD6","energy":-154.08629116,"energy_per_atom":-8.560349508888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.84229116,"band_gap":1.5777000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:38:50.691000Z","spacegroup":102},{"id":"mp-997539","created_at":"2022-09-04T14:48:21.803485Z","structure_string":"Li2 Co6 O12\n1.0\n4.913779 0.000000 0.000000\n-2.425442 4.294268 0.000000\n-2.396831 -1.427000 10.088850\nLi Co O\n2 6 12\ndirect\n0.831733 0.076317 0.245048 Li\n0.167100 0.905813 0.745984 Li\n0.337340 0.000640 0.004256 Co\n0.002784 0.168970 0.507116 Co\n0.997057 0.334445 0.995604 Co\n0.654433 0.494382 0.491519 Co\n0.662570 0.668535 0.997044 Co\n0.333619 0.833877 0.497761 Co\n0.050173 0.031918 0.094539 O\n0.609790 0.116509 0.400464 O\n0.384240 0.180130 0.598883 O\n0.271806 0.297734 0.904839 O\n0.734586 0.367321 0.094306 O\n0.247965 0.456133 0.401937 O\n0.071103 0.544283 0.596559 O\n0.941281 0.643802 0.904117 O\n0.421528 0.713043 0.100851 O\n0.734677 0.879037 0.598605 O\n0.953234 0.829039 0.401845 O\n0.579930 0.951547 0.898689 O\n","nsites":20,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.36397800648308,"density_atomic":0.09394714051725152,"volume":212.8856704939029,"volume_molar":6.41013736750631,"formula_full":"Li2 Co6 O12","formula_reduced":"Li(CoO2)3","formula_anonymous":"AB3C6","energy":-131.34690086999998,"energy_per_atom":-6.5673450435,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-113.27490087,"band_gap":0.3002000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.928483,"is_theoretical":true,"updated_at":"2021-11-28T01:39:33.330000Z","spacegroup":1},{"id":"mp-1205578","created_at":"2022-09-04T14:48:21.809415Z","structure_string":"Nd2 Si2 Os4 C2\n1.0\n1.988525 -5.572516 0.000000\n1.988525 5.572516 0.000000\n0.000000 0.000000 7.214461\nNd Si Os C\n2 2 4 2\ndirect\n0.548988 0.451012 0.250000 Nd\n0.451012 0.548988 0.750000 Nd\n0.270500 0.729500 0.250000 Si\n0.729500 0.270500 0.750000 Si\n0.834089 0.165911 0.059875 Os\n0.165911 0.834089 0.940125 Os\n0.165911 0.834089 0.559875 Os\n0.834089 0.165911 0.440125 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n","nsites":10,"nelements":4,"elements":["Nd","Si","Os","C"],"chemical_system":"C-Nd-Os-Si","density":11.731569881129325,"density_atomic":0.06254372374447378,"volume":159.88814546533257,"volume_molar":9.628689178475884,"formula_full":"Nd2 Si2 Os4 C2","formula_reduced":"NdSiOs2C","formula_anonymous":"ABCD2","energy":-88.49944821,"energy_per_atom":-8.849944821,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.49944821,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.02e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:50.762000Z","spacegroup":63},{"id":"mp-1210558","created_at":"2022-09-04T14:48:21.811548Z","structure_string":"Nb8 Cu4 S16\n1.0\n0.000000 -3.546747 0.000000\n-8.295445 0.000000 0.000000\n0.000000 0.000000 -17.516544\nNb Cu S\n8 4 16\ndirect\n0.750000 0.873418 0.528653 Nb\n0.250000 0.126582 0.471347 Nb\n0.250000 0.626582 0.028653 Nb\n0.750000 0.373418 0.971347 Nb\n0.750000 0.560150 0.398954 Nb\n0.250000 0.439850 0.601046 Nb\n0.250000 0.939850 0.898954 Nb\n0.750000 0.060150 0.101046 Nb\n0.750000 0.689019 0.781459 Cu\n0.250000 0.310981 0.218541 Cu\n0.250000 0.810981 0.281459 Cu\n0.750000 0.189019 0.718541 Cu\n0.750000 0.640447 0.642880 S\n0.250000 0.359553 0.357120 S\n0.250000 0.859553 0.142880 S\n0.750000 0.140447 0.857120 S\n0.750000 0.654825 0.276924 S\n0.250000 0.345175 0.723076 S\n0.250000 0.845175 0.776924 S\n0.750000 0.154825 0.223076 S\n0.750000 0.991535 0.396349 S\n0.250000 0.008465 0.603651 S\n0.250000 0.508465 0.896349 S\n0.750000 0.491535 0.103651 S\n0.750000 0.837637 0.990178 S\n0.250000 0.162363 0.009822 S\n0.250000 0.662363 0.490178 S\n0.750000 0.337637 0.509822 S\n","nsites":28,"nelements":3,"elements":["Nb","Cu","S"],"chemical_system":"Cu-Nb-S","density":4.866809285268724,"density_atomic":0.05433000046042251,"volume":515.3690366779402,"volume_molar":11.08437457935771,"formula_full":"Nb8 Cu4 S16","formula_reduced":"Nb2CuS4","formula_anonymous":"AB2C4","energy":-189.71972459,"energy_per_atom":-6.775704449642857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-181.67172459,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033398,"is_theoretical":true,"updated_at":"2021-11-28T01:38:57.479000Z","spacegroup":62},{"id":"mp-1234827","created_at":"2022-09-04T14:48:21.812001Z","structure_string":"Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.366577 -0.145399 -0.104644\n4.272931 -7.601906 -0.045901\n4.274826 -2.588789 -7.254128\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.731099 0.122124 0.398878 Mg\n0.048313 0.642107 0.647626 Mn\n0.443609 0.848479 0.857217 Mn\n0.954834 0.359071 0.342077 Mn\n0.558133 0.146691 0.139336 V\n0.006911 0.997125 0.992513 Cr\n0.490037 0.508858 0.506339 Cr\n0.266866 0.242339 0.552337 P\n0.222778 0.951720 0.258127 P\n0.253826 0.555473 0.941544 P\n0.747435 0.447988 0.054192 P\n0.740986 0.043229 0.763909 P\n0.773457 0.744981 0.435998 P\n0.014504 0.084446 0.333809 O\n0.060021 0.535041 0.085351 O\n0.087472 0.291282 0.514949 O\n0.243164 0.083379 0.751576 O\n0.459435 0.178033 0.397879 O\n0.293285 0.396522 0.569710 O\n0.206857 0.930563 0.099818 O\n0.287858 0.753159 0.398507 O\n0.566582 0.601686 0.005025 O\n0.295181 0.565179 0.744159 O\n0.773564 0.236066 0.089240 O\n0.559846 0.982689 0.869329 O\n0.369898 0.044139 0.194919 O\n0.234838 0.758628 0.915841 O\n0.703828 0.424253 0.261809 O\n0.430241 0.398291 0.000381 O\n0.689122 0.232065 0.597276 O\n0.776918 0.084874 0.896776 O\n0.695423 0.606494 0.452645 O\n0.640693 0.848573 0.580615 O\n0.780965 0.908994 0.235823 O\n0.980586 0.656332 0.437956 O\n0.937956 0.469952 0.909771 O\n0.923473 0.897745 0.688172 O\n","nsites":37,"nelements":6,"elements":["Mg","Mn","V","Cr","P","O"],"chemical_system":"Cr-Mg-Mn-O-P-V","density":3.345086105368852,"density_atomic":0.08155869655239258,"volume":453.6610020027911,"volume_molar":7.383811922657973,"formula_full":"Mg1 Mn3 V1 Cr2 P6 O24","formula_reduced":"MgMn3VCr2(PO4)6","formula_anonymous":"ABC2D3E6F24","energy":-302.24679697,"energy_per_atom":-8.16883235054054,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-275.05679697,"band_gap":0.3837999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:39:11.087000Z","spacegroup":1},{"id":"mp-1246174","created_at":"2022-09-04T14:48:21.787270Z","structure_string":"Na24 Sc8 N16\n1.0\n9.718016 0.000000 0.000000\n6.478678 9.162234 0.000000\n-6.478678 4.581117 7.934727\nNa Sc N\n24 8 16\ndirect\n0.205721 0.055232 0.972941 Na\n0.794279 0.760952 0.527059 Na\n0.794279 0.444768 0.767220 Na\n0.205721 0.739048 0.732780 Na\n0.259838 0.767220 0.288011 Na\n0.740162 0.732780 0.028173 Na\n0.259838 0.972941 0.471827 Na\n0.740162 0.527059 0.211989 Na\n0.683816 0.028173 0.739048 Na\n0.683816 0.288011 0.444768 Na\n0.316184 0.211989 0.760952 Na\n0.316184 0.471827 0.055232 Na\n0.794279 0.944768 0.027059 Na\n0.205721 0.239048 0.472941 Na\n0.205721 0.555232 0.232780 Na\n0.794279 0.260952 0.267220 Na\n0.740162 0.232780 0.711989 Na\n0.259838 0.267220 0.971827 Na\n0.740162 0.027059 0.528173 Na\n0.259838 0.472941 0.788011 Na\n0.316184 0.971827 0.260952 Na\n0.316184 0.711989 0.555232 Na\n0.683816 0.788011 0.239048 Na\n0.683816 0.528173 0.944768 Na\n0.221636 0.000000 0.721636 Sc\n0.778364 0.721636 0.778364 Sc\n0.778364 0.500000 0.500000 Sc\n0.221636 0.778364 0.000000 Sc\n0.778364 0.000000 0.278364 Sc\n0.221636 0.278364 0.221636 Sc\n0.221636 0.500000 0.500000 Sc\n0.778364 0.221636 0.000000 Sc\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.944572 0.750000 N\n0.500000 0.555428 0.250000 N\n0.000000 0.250000 0.694572 N\n0.000000 0.750000 0.805428 N\n0.610856 0.694572 0.555428 N\n0.389144 0.805428 0.944572 N\n0.500000 0.055428 0.250000 N\n0.500000 0.444572 0.750000 N\n0.000000 0.750000 0.305428 N\n0.000000 0.250000 0.194572 N\n0.389144 0.305428 0.444572 N\n0.610856 0.194572 0.055428 N\n","nsites":48,"nelements":3,"elements":["Na","Sc","N"],"chemical_system":"N-Na-Sc","density":2.6688777696849195,"density_atomic":0.06794073786520922,"volume":706.4980674073547,"volume_molar":8.86381418457304,"formula_full":"Na24 Sc8 N16","formula_reduced":"Na3ScN2","formula_anonymous":"AB2C3","energy":-241.67475314,"energy_per_atom":-5.034890690416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-235.89875314,"band_gap":1.1765,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028178,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.831000Z","spacegroup":206},{"id":"mp-863394","created_at":"2022-09-04T14:48:21.820680Z","structure_string":"Li6 V6 P16 O58\n1.0\n4.877624 8.431031 0.000000\n-4.877624 8.431031 0.000000\n0.000000 0.062016 14.312132\nLi V P O\n6 6 16 58\ndirect\n0.907410 0.326152 0.441107 Li\n0.766811 0.327737 0.941609 Li\n0.326152 0.907410 0.941107 Li\n0.327737 0.766811 0.441609 Li\n0.984658 0.959841 0.996639 Li\n0.959841 0.984658 0.496639 Li\n0.564147 0.434977 0.747863 V\n0.434977 0.564147 0.247863 V\n0.566961 0.997087 0.253333 V\n0.440447 0.002638 0.748282 V\n0.997087 0.566961 0.753333 V\n0.002638 0.440447 0.248282 V\n0.915701 0.783279 0.160291 P\n0.783279 0.915701 0.660291 P\n0.914450 0.312621 0.656150 P\n0.664345 0.665156 0.868456 P\n0.665156 0.664345 0.368456 P\n0.776356 0.314775 0.157110 P\n0.694072 0.220350 0.337122 P\n0.312621 0.914450 0.156150 P\n0.696542 0.084936 0.843383 P\n0.314775 0.776356 0.657110 P\n0.220350 0.694072 0.837122 P\n0.329317 0.337589 0.634406 P\n0.337589 0.329317 0.134406 P\n0.084936 0.696542 0.343383 P\n0.219670 0.085548 0.337102 P\n0.085548 0.219670 0.837102 P\n0.008581 0.791953 0.427431 O\n0.915091 0.740427 0.671430 O\n0.791953 0.008581 0.927431 O\n0.740427 0.915091 0.171430 O\n0.921279 0.619913 0.173108 O\n0.811620 0.665979 0.823276 O\n0.913501 0.469777 0.673498 O\n0.990960 0.209431 0.915949 O\n0.914779 0.348520 0.172413 O\n0.665979 0.811620 0.323276 O\n0.619913 0.921279 0.673108 O\n0.814713 0.514423 0.327873 O\n0.663770 0.658432 0.972321 O\n0.658432 0.663770 0.472321 O\n0.669160 0.513137 0.826283 O\n0.469777 0.913501 0.173498 O\n0.514423 0.814713 0.827873 O\n0.742675 0.342785 0.672307 O\n0.791141 0.197665 0.240159 O\n0.798280 0.206662 0.416961 O\n0.785136 0.240342 0.065311 O\n0.618473 0.472586 0.174237 O\n0.513137 0.669160 0.326283 O\n0.653109 0.262544 0.837117 O\n0.472586 0.618473 0.674237 O\n0.348520 0.914779 0.672413 O\n0.799577 0.004125 0.750730 O\n0.798766 0.992656 0.575400 O\n0.209431 0.990960 0.415949 O\n0.655024 0.084454 0.335107 O\n0.538723 0.381052 0.327186 O\n0.342785 0.742675 0.172307 O\n0.477966 0.337538 0.679340 O\n0.381052 0.538723 0.827186 O\n0.206662 0.798280 0.916961 O\n0.240342 0.785136 0.565311 O\n0.197665 0.791141 0.740159 O\n0.262544 0.653109 0.337117 O\n0.480960 0.183469 0.180650 O\n0.541434 0.077410 0.829298 O\n0.337538 0.477966 0.179340 O\n0.334280 0.331405 0.031222 O\n0.331405 0.334280 0.531222 O\n0.183469 0.480960 0.680650 O\n0.381130 0.080273 0.327545 O\n0.334640 0.186609 0.681442 O\n0.084454 0.655024 0.835107 O\n0.004125 0.799577 0.250730 O\n0.992656 0.798766 0.075400 O\n0.077410 0.541434 0.329298 O\n0.186609 0.334640 0.181442 O\n0.080273 0.381131 0.827545 O\n0.260976 0.083254 0.839013 O\n0.237106 0.977534 0.063992 O\n0.194349 0.017616 0.238854 O\n0.083254 0.260976 0.339013 O\n0.977534 0.237106 0.563992 O\n0.017616 0.194349 0.738854 O\n","nsites":86,"nelements":4,"elements":["Li","V","P","O"],"chemical_system":"Li-O-P-V","density":2.4980733319789903,"density_atomic":0.07305923449759157,"volume":1177.1270338568224,"volume_molar":8.242819407310547,"formula_full":"Li6 V6 P16 O58","formula_reduced":"Li3V3P8O29","formula_anonymous":"A3B3C8D29","energy":-657.3998357400001,"energy_per_atom":-7.644184136511629,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-607.35383574,"band_gap":1.2322,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.29e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:40.924000Z","spacegroup":9},{"id":"mp-761033","created_at":"2022-09-04T14:48:21.827812Z","structure_string":"Hf6 N4 O6\n1.0\n2.024716 5.251651 0.000000\n-2.024716 5.251651 0.000000\n0.000000 0.058040 10.572864\nHf N O\n6 4 6\ndirect\n0.854538 0.854538 0.565436 Hf\n0.853133 0.853133 0.937276 Hf\n0.806896 0.806896 0.248087 Hf\n0.192460 0.192460 0.756537 Hf\n0.142069 0.142069 0.058531 Hf\n0.138069 0.138069 0.437672 Hf\n0.700367 0.700367 0.426629 N\n0.696879 0.696879 0.080831 N\n0.762359 0.762359 0.744496 N\n0.299042 0.299042 0.925635 N\n0.954594 0.954594 0.117047 O\n0.956972 0.956972 0.381420 O\n0.046720 0.046720 0.612621 O\n0.044046 0.044046 0.884237 O\n0.306895 0.306895 0.571199 O\n0.244963 0.244963 0.252347 O\n","nsites":16,"nelements":3,"elements":["Hf","N","O"],"chemical_system":"Hf-N-O","density":9.031915646673344,"density_atomic":0.07116023425792022,"volume":224.84467858843766,"volume_molar":8.46278939747831,"formula_full":"Hf6 N4 O6","formula_reduced":"Hf3N2O3","formula_anonymous":"A2B3C3","energy":-172.56521319,"energy_per_atom":-10.785325824375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.99921319,"band_gap":2.9849,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008764,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.380000Z","spacegroup":8},{"id":"mp-768906","created_at":"2022-09-04T14:48:21.835123Z","structure_string":"Y2 Br2 O2\n1.0\n3.868339 0.000000 0.000000\n0.000000 3.868339 0.000000\n0.000000 0.000000 8.793439\nY Br O\n2 2 2\ndirect\n0.000000 0.500000 0.129447 Y\n0.500000 0.000000 0.870553 Y\n0.000000 0.500000 0.679180 Br\n0.500000 0.000000 0.320820 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":6,"nelements":3,"elements":["Y","Br","O"],"chemical_system":"Br-O-Y","density":4.664391442778788,"density_atomic":0.045597753096006596,"volume":131.58543113663805,"volume_molar":13.207099804502018,"formula_full":"Y2 Br2 O2","formula_reduced":"YBrO","formula_anonymous":"ABC","energy":-45.99067703,"energy_per_atom":-7.665112838333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.54867703,"band_gap":4.4849,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001528,"is_theoretical":true,"updated_at":"2021-11-28T01:39:13.726000Z","spacegroup":129},{"id":"mp-1226233","created_at":"2022-09-04T14:48:22.202550Z","structure_string":"Cr1 Ga1 Fe1 Se4\n1.0\n12.815687 -1.921216 0.000000\n12.815687 1.921216 0.000000\n12.527675 0.000000 3.315156\nCr Ga Fe Se\n1 1 1 4\ndirect\n0.500314 0.500314 0.500314 Cr\n0.069680 0.069680 0.069680 Ga\n0.931899 0.931899 0.931899 Fe\n0.707828 0.707828 0.707828 Se\n0.289697 0.289697 0.289697 Se\n0.867780 0.867780 0.867780 Se\n0.132803 0.132803 0.132803 Se\n","nsites":7,"nelements":4,"elements":["Cr","Ga","Fe","Se"],"chemical_system":"Cr-Fe-Ga-Se","density":5.018798959933405,"density_atomic":0.0428791322474088,"volume":163.24957230035858,"volume_molar":14.044455762893662,"formula_full":"Cr1 Ga1 Fe1 Se4","formula_reduced":"CrGaFeSe4","formula_anonymous":"ABCD4","energy":-39.59070331,"energy_per_atom":-5.655814758571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.70270331,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.6527261,"is_theoretical":true,"updated_at":"2021-11-28T01:39:34.858000Z","spacegroup":160}]}