{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10125","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10123","results":[{"id":"mp-1372453","created_at":"2022-09-04T14:43:23.541235Z","structure_string":"Mg4 V4 F20\n1.0\n9.772431 0.000000 0.000000\n0.000000 5.192434 0.000000\n0.000000 2.631863 7.093633\nMg V F\n4 4 20\ndirect\n0.011815 0.525399 0.751774 Mg\n0.511815 0.474601 0.748226 Mg\n0.988185 0.474601 0.248226 Mg\n0.488185 0.525399 0.251774 Mg\n0.753278 0.104480 0.602107 V\n0.253278 0.895520 0.897893 V\n0.246722 0.895520 0.397893 V\n0.746722 0.104480 0.102107 V\n0.889073 0.393769 0.577673 F\n0.389073 0.606231 0.922327 F\n0.110927 0.606231 0.422327 F\n0.610927 0.393769 0.077673 F\n0.605394 0.359546 0.491347 F\n0.105394 0.640454 0.008653 F\n0.394606 0.640454 0.508653 F\n0.894606 0.359546 0.991347 F\n0.400802 0.148696 0.800075 F\n0.900802 0.851304 0.699925 F\n0.599198 0.851304 0.199925 F\n0.099198 0.148696 0.300075 F\n0.132292 0.209384 0.846612 F\n0.632292 0.790616 0.653388 F\n0.867708 0.790616 0.153388 F\n0.367708 0.209384 0.346612 F\n0.679171 0.164736 0.836380 F\n0.179171 0.835264 0.663620 F\n0.320829 0.835264 0.163620 F\n0.820829 0.164736 0.336380 F\n","nsites":28,"nelements":3,"elements":["Mg","V","F"],"chemical_system":"F-Mg-V","density":3.1414098421461505,"density_atomic":0.07778855745284935,"volume":359.95011241816485,"volume_molar":7.74167944128576,"formula_full":"Mg4 V4 F20","formula_reduced":"MgVF5","formula_anonymous":"ABC5","energy":-176.98419538,"energy_per_atom":-6.320864120714285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-160.94419538,"band_gap":2.5362,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0001011,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.978000Z","spacegroup":14},{"id":"mp-759216","created_at":"2022-09-04T14:40:01.054611Z","structure_string":"Li1 Y3 W1 O8\n1.0\n2.879882 -5.594334 0.000000\n2.879882 5.594334 0.000000\n0.000000 0.000000 6.152287\nLi Y W O\n1 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.741604 Y\n0.000000 0.500000 0.258396 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.823857 0.176143 0.000000 O\n0.695629 0.304371 0.500000 O\n0.275235 0.217693 0.785534 O\n0.217693 0.275235 0.214466 O\n0.782307 0.724765 0.214466 O\n0.724765 0.782307 0.785534 O\n0.304371 0.695629 0.500000 O\n0.176143 0.823857 0.000000 O\n","nsites":13,"nelements":4,"elements":["Li","Y","W","O"],"chemical_system":"Li-O-W-Y","density":4.904352679892009,"density_atomic":0.06557732314095462,"volume":198.2392598132934,"volume_molar":9.183267128875878,"formula_full":"Li1 Y3 W1 O8","formula_reduced":"LiY3WO8","formula_anonymous":"ABC3D8","energy":-115.80951734,"energy_per_atom":-8.90842441076923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-105.87551734,"band_gap":2.5363,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.43e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.718000Z","spacegroup":21},{"id":"mp-560902","created_at":"2022-09-04T14:45:59.993119Z","structure_string":"Mn2 F4\n1.0\n3.348187 0.000000 0.000000\n0.000000 4.961992 0.000000\n0.000000 0.000000 4.961992\nMn F\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.694923 0.694923 F\n0.500000 0.805077 0.194923 F\n0.000000 0.305077 0.305077 F\n0.500000 0.194923 0.805077 F\n","nsites":6,"nelements":2,"elements":["Mn","F"],"chemical_system":"F-Mn","density":3.744000315489349,"density_atomic":0.07278291159936043,"volume":82.43693290297999,"volume_molar":8.274113562740348,"formula_full":"Mn2 F4","formula_reduced":"MnF2","formula_anonymous":"AB2","energy":-43.77989414,"energy_per_atom":-7.296649023333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.59589414,"band_gap":2.5363,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.668000Z","spacegroup":136},{"id":"mp-1205304","created_at":"2022-09-04T14:44:26.462720Z","structure_string":"Ti2 I4 O14\n1.0\n4.162248 -5.229293 0.000000\n4.162248 5.229293 0.000000\n0.000000 0.000000 7.301791\nTi I O\n2 4 14\ndirect\n0.992085 0.992085 0.940382 Ti\n0.007915 0.007915 0.440382 Ti\n0.557118 0.062165 0.210225 I\n0.062165 0.557118 0.210225 I\n0.442882 0.937835 0.710225 I\n0.937835 0.442882 0.710225 I\n0.927412 0.927412 0.711169 O\n0.072588 0.072588 0.211169 O\n0.700719 0.971280 0.402925 O\n0.971280 0.700719 0.402925 O\n0.299281 0.028720 0.902925 O\n0.028720 0.299281 0.902925 O\n0.695884 0.969236 0.015413 O\n0.969236 0.695884 0.015413 O\n0.304116 0.030764 0.515413 O\n0.030764 0.304116 0.515413 O\n0.673369 0.332352 0.209458 O\n0.332352 0.673369 0.209458 O\n0.326631 0.667648 0.709458 O\n0.667648 0.326631 0.709458 O\n","nsites":20,"nelements":3,"elements":["Ti","I","O"],"chemical_system":"I-O-Ti","density":4.322197651700933,"density_atomic":0.0629215876822514,"volume":317.85593365822683,"volume_molar":9.57086586945532,"formula_full":"Ti2 I4 O14","formula_reduced":"TiI2O7","formula_anonymous":"AB2C7","energy":-122.93524666,"energy_per_atom":-6.146762333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-113.31724666,"band_gap":2.5363000000000007,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.09e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:36.098000Z","spacegroup":36},{"id":"mp-1034028","created_at":"2022-09-04T14:48:27.779057Z","structure_string":"K1 Li1 Mg14 O15\n1.0\n8.388085 0.000000 0.000000\n0.000000 8.799496 0.000000\n0.000000 0.000000 4.373761\nK Li Mg O\n1 1 14 15\ndirect\n0.062541 0.000000 0.000000 K\n0.505000 0.500000 0.000000 Li\n0.990125 0.500000 0.000000 Mg\n0.522196 0.000000 0.000000 Mg\n0.994385 0.254946 0.500000 Mg\n0.994385 0.745054 0.500000 Mg\n0.497412 0.252653 0.500000 Mg\n0.497412 0.747347 0.500000 Mg\n0.250668 0.000000 0.500000 Mg\n0.251386 0.500000 0.500000 Mg\n0.762442 0.000000 0.500000 Mg\n0.738405 0.500000 0.500000 Mg\n0.249952 0.282572 0.000000 Mg\n0.249952 0.717428 0.000000 Mg\n0.751489 0.250768 0.000000 Mg\n0.751489 0.749232 0.000000 Mg\n0.248611 0.500000 0.000000 O\n0.751345 0.000000 0.000000 O\n0.744622 0.500000 0.000000 O\n0.245354 0.238400 0.500000 O\n0.245354 0.761600 0.500000 O\n0.745169 0.248551 0.500000 O\n0.745169 0.751449 0.500000 O\n0.003108 0.000000 0.500000 O\n0.000070 0.500000 0.500000 O\n0.487762 0.000000 0.500000 O\n0.492451 0.500000 0.500000 O\n0.002840 0.271130 -0.000000 O\n0.002840 0.728870 -0.000000 O\n0.483031 0.226650 0.000000 O\n0.483031 0.773350 0.000000 O\n","nsites":31,"nelements":4,"elements":["K","Li","Mg","O"],"chemical_system":"K-Li-Mg-O","density":3.221484518075734,"density_atomic":0.09602537794604782,"volume":322.83132504219304,"volume_molar":6.271405423036772,"formula_full":"K1 Li1 Mg14 O15","formula_reduced":"KLiMg14O15","formula_anonymous":"ABC14D15","energy":-184.72520048,"energy_per_atom":-5.95887743483871,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.42020048,"band_gap":2.5365,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:39:21.229000Z","spacegroup":25},{"id":"mp-1205425","created_at":"2022-09-04T14:43:08.489355Z","structure_string":"Ba8 Ca1 Y2 U4 O24\n1.0\n-4.384616 4.384616 8.819993\n4.384616 -4.384616 8.819993\n4.384616 4.384616 -8.819993\nBa Ca Y U O\n8 1 2 4 24\ndirect\n0.879048 0.356658 0.000000 Ba\n0.356658 0.879048 0.000000 Ba\n0.120952 0.643342 0.000000 Ba\n0.643342 0.120952 0.000000 Ba\n0.356658 0.356658 0.477610 Ba\n0.879048 0.879048 0.522390 Ba\n0.120952 0.120952 0.477610 Ba\n0.643342 0.643342 0.522390 Ba\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.252968 0.252968 0.000000 U\n0.747032 0.747032 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.139120 0.139120 0.000000 O\n0.860880 0.860880 0.000000 O\n0.368223 0.368223 0.000000 O\n0.631777 0.631777 0.000000 O\n0.000000 0.270898 0.270898 O\n0.000000 0.729102 0.729102 O\n0.270898 0.000000 0.270898 O\n0.729102 0.000000 0.729102 O\n0.500000 0.760947 0.260947 O\n0.500000 0.239053 0.739053 O\n0.760947 0.500000 0.260947 O\n0.239053 0.500000 0.739053 O\n0.122598 0.622598 0.500000 O\n0.377402 0.877402 0.500000 O\n0.877402 0.377402 0.500000 O\n0.622598 0.122598 0.500000 O\n0.249215 0.492268 0.243053 O\n0.249215 0.006162 0.756947 O\n0.993838 0.750785 0.243053 O\n0.507732 0.750785 0.756947 O\n0.750785 0.507732 0.756947 O\n0.750785 0.993838 0.243053 O\n0.006162 0.249215 0.756947 O\n0.492268 0.249215 0.243053 O\n","nsites":39,"nelements":5,"elements":["Ba","Ca","Y","U","O"],"chemical_system":"Ba-Ca-O-U-Y","density":6.494274457239171,"density_atomic":0.057500715210909034,"volume":678.2524331558387,"volume_molar":10.47315800840244,"formula_full":"Ba8 Ca1 Y2 U4 O24","formula_reduced":"Ba8CaY2U4O24","formula_anonymous":"AB2C4D8E24","energy":-333.52975225999995,"energy_per_atom":-8.55204492974359,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-317.04175226,"band_gap":2.5366,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001875,"is_theoretical":false,"updated_at":"2021-11-28T01:36:02.735000Z","spacegroup":139},{"id":"mp-40374","created_at":"2022-09-04T14:45:20.589284Z","structure_string":"Na6 Ti1 Mn1 Si6 O18\n1.0\n5.281999 -5.109264 0.000000\n5.281999 5.109264 0.000000\n0.339821 0.000000 7.340886\nNa Ti Mn Si O\n6 1 1 6 18\ndirect\n0.010368 0.010368 0.481855 Na\n0.010368 0.481855 0.010368 Na\n0.032487 0.468511 0.468510 Na\n0.468510 0.468511 0.032487 Na\n0.481855 0.010368 0.010368 Na\n0.468510 0.032487 0.468510 Na\n0.008367 0.008367 0.008367 Ti\n0.753238 0.753238 0.753238 Mn\n0.279131 0.279131 0.732823 Si\n0.732823 0.279131 0.279131 Si\n0.723916 0.266936 0.723916 Si\n0.279131 0.732823 0.279131 Si\n0.266936 0.723916 0.723916 Si\n0.723916 0.723916 0.266936 Si\n0.817910 0.083624 0.817910 O\n0.910070 0.179349 0.179349 O\n0.179349 0.179349 0.910070 O\n0.541803 0.216757 0.216757 O\n0.216757 0.216757 0.541803 O\n0.501528 0.243171 0.763703 O\n0.763703 0.243171 0.501528 O\n0.786099 0.464110 0.786099 O\n0.243171 0.501528 0.763703 O\n0.763703 0.501528 0.243171 O\n0.216757 0.541803 0.216757 O\n0.243171 0.763703 0.501528 O\n0.501528 0.763703 0.243171 O\n0.786099 0.786099 0.464110 O\n0.464110 0.786099 0.786099 O\n0.083624 0.817910 0.817910 O\n0.817910 0.817910 0.083624 O\n0.179349 0.910070 0.179349 O\n","nsites":32,"nelements":5,"elements":["Na","Ti","Mn","Si","O"],"chemical_system":"Mn-Na-O-Si-Ti","density":2.9221325264007096,"density_atomic":0.08076344666039528,"volume":396.21885052228873,"volume_molar":7.456517780033194,"formula_full":"Na6 Ti1 Mn1 Si6 O18","formula_reduced":"Na6TiMn(SiO3)6","formula_anonymous":"ABC6D6E18","energy":-238.70438249,"energy_per_atom":-7.4595119528125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-224.67038249,"band_gap":2.5366000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9991717,"is_theoretical":true,"updated_at":"2021-11-28T01:37:07.340000Z","spacegroup":160},{"id":"mp-569639","created_at":"2022-09-04T14:41:17.065368Z","structure_string":"Tl1 Cl1\n1.0\n0.000000 3.265865 3.265865\n3.265865 0.000000 3.265865\n3.265865 3.265865 0.000000\nTl Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cl\n","nsites":2,"nelements":2,"elements":["Tl","Cl"],"chemical_system":"Cl-Tl","density":5.716620099833653,"density_atomic":0.02870815712595675,"volume":69.66661047677216,"volume_molar":20.97710672816063,"formula_full":"Tl1 Cl1","formula_reduced":"TlCl","formula_anonymous":"AB","energy":-6.85916845,"energy_per_atom":-3.429584225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-6.24516845,"band_gap":2.5369,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.41e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:12.333000Z","spacegroup":225},{"id":"mp-705470","created_at":"2022-09-04T14:41:22.426794Z","structure_string":"Li6 Mo8 P10 O48\n1.0\n4.297409 8.350945 0.000000\n-4.297409 8.350945 0.000000\n0.000000 7.272415 13.597214\nLi Mo P O\n6 8 10 48\ndirect\n0.948509 0.977476 0.029445 Li\n0.674409 0.643648 0.263352 Li\n0.363156 0.315851 0.248470 Li\n0.315851 0.363156 0.748470 Li\n0.643648 0.674409 0.763352 Li\n0.977476 0.948509 0.529445 Li\n0.015319 0.647540 0.320835 Mo\n0.989612 0.350410 0.680704 Mo\n0.406918 0.793538 0.521766 Mo\n0.209915 0.600479 0.977608 Mo\n0.350410 0.989612 0.180704 Mo\n0.600479 0.209915 0.477608 Mo\n0.647540 0.015319 0.820835 Mo\n0.793538 0.406918 0.021766 Mo\n0.331612 0.685724 0.107991 P\n0.245802 0.238555 0.460770 P\n0.685724 0.331612 0.607991 P\n0.317647 0.667937 0.395199 P\n0.238555 0.245802 0.960770 P\n0.898677 0.103189 0.248513 P\n0.761518 0.759585 0.042307 P\n0.103189 0.898677 0.748513 P\n0.759585 0.761518 0.542307 P\n0.667937 0.317647 0.895199 P\n0.927500 0.782009 0.016603 O\n0.519048 0.526810 0.079586 O\n0.486540 0.483438 0.416862 O\n0.807983 0.220989 0.161302 O\n0.456806 0.207309 0.591546 O\n0.793265 0.545692 0.905851 O\n0.526810 0.519048 0.579586 O\n0.235299 0.769787 0.477827 O\n0.220989 0.807983 0.661302 O\n0.243340 0.591258 0.207281 O\n0.366354 0.117906 0.227826 O\n0.328846 0.156791 0.045941 O\n0.555508 0.817939 0.577242 O\n0.156432 0.369028 0.372284 O\n0.817939 0.555508 0.077242 O\n0.079937 0.093677 0.226104 O\n0.841663 0.630888 0.631246 O\n0.830539 0.341561 0.619232 O\n0.545692 0.793265 0.405851 O\n0.769787 0.235299 0.977827 O\n0.782009 0.927500 0.516603 O\n0.445884 0.195046 0.419945 O\n0.093677 0.079937 0.726104 O\n0.766416 0.223260 0.529760 O\n0.207309 0.456806 0.091546 O\n0.629635 0.888607 0.775409 O\n0.764610 0.402546 0.796816 O\n0.341561 0.830539 0.119232 O\n0.780017 0.183597 0.339325 O\n0.369028 0.156432 0.872284 O\n0.846595 0.676910 0.455027 O\n0.195046 0.445884 0.919945 O\n0.171345 0.653651 0.387118 O\n0.231540 0.068257 0.490725 O\n0.927035 0.914261 0.266704 O\n0.402546 0.764610 0.296816 O\n0.914261 0.927035 0.766704 O\n0.630888 0.841663 0.131246 O\n0.591258 0.243340 0.707281 O\n0.183597 0.780017 0.839325 O\n0.117906 0.366354 0.727826 O\n0.888607 0.629635 0.275409 O\n0.156791 0.328846 0.545941 O\n0.483438 0.486540 0.916862 O\n0.653651 0.171345 0.887118 O\n0.223260 0.766416 0.029760 O\n0.068257 0.231540 0.990725 O\n0.676910 0.846595 0.955027 O\n","nsites":72,"nelements":4,"elements":["Li","Mo","P","O"],"chemical_system":"Li-Mo-O-P","density":3.2104798283150795,"density_atomic":0.07377517622898545,"volume":975.9380279421412,"volume_molar":8.162828024033871,"formula_full":"Li6 Mo8 P10 O48","formula_reduced":"Li3Mo4P5O24","formula_anonymous":"A3B4C5D24","energy":-564.4464754100001,"energy_per_atom":-7.839534380694445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-505.85447541,"band_gap":2.5369,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9983082,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.526000Z","spacegroup":9},{"id":"mp-1196066","created_at":"2022-09-04T14:40:27.841343Z","structure_string":"Co6 H36 C12 O36\n1.0\n0.000000 -5.533289 0.000000\n-9.506565 0.000000 2.587491\n0.062877 0.000000 -15.326276\nCo H C O\n6 36 12 36\ndirect\n0.620685 0.041042 0.179340 Co\n0.120685 0.958958 0.320660 Co\n0.379315 0.958958 0.820660 Co\n0.879315 0.041042 0.679340 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.745493 0.174966 0.055913 H\n0.245493 0.825034 0.444087 H\n0.254507 0.825034 0.944087 H\n0.754507 0.174966 0.555913 H\n0.729212 0.013976 0.997403 H\n0.229212 0.986024 0.502597 H\n0.270788 0.986024 0.002597 H\n0.770788 0.013976 0.497403 H\n0.145194 0.052855 0.158877 H\n0.645194 0.947145 0.341123 H\n0.854806 0.947145 0.841123 H\n0.354806 0.052855 0.658877 H\n0.252223 0.203821 0.161120 H\n0.752223 0.796179 0.338880 H\n0.747777 0.796179 0.838880 H\n0.247777 0.203821 0.661120 H\n0.598616 0.178646 0.422681 H\n0.098616 0.821354 0.077319 H\n0.401384 0.821354 0.577319 H\n0.901384 0.178646 0.922681 H\n0.069704 0.626356 0.471906 H\n0.569704 0.373644 0.028094 H\n0.930296 0.373644 0.528094 H\n0.430296 0.626356 0.971906 H\n0.205547 0.561348 0.379984 H\n0.705547 0.438652 0.120016 H\n0.794453 0.438652 0.620016 H\n0.294453 0.561348 0.879984 H\n0.141922 0.456932 0.202965 H\n0.641922 0.543068 0.297035 H\n0.858078 0.543068 0.797035 H\n0.358078 0.456932 0.702965 H\n0.988247 0.358637 0.247566 H\n0.488247 0.641363 0.252434 H\n0.011753 0.641363 0.752434 H\n0.511753 0.358637 0.747566 H\n0.477416 0.184670 0.366234 C\n0.977416 0.815330 0.133766 C\n0.522584 0.815330 0.633766 C\n0.022584 0.184670 0.866234 C\n0.606491 0.292307 0.325175 C\n0.106491 0.707693 0.174825 C\n0.393509 0.707693 0.674825 C\n0.893509 0.292307 0.825175 C\n0.235061 0.238774 0.412943 C\n0.735061 0.761226 0.087057 C\n0.764939 0.761226 0.587057 C\n0.264939 0.238774 0.912943 C\n0.764462 0.076331 0.057822 O\n0.264462 0.923669 0.442178 O\n0.235538 0.923669 0.942178 O\n0.735538 0.076331 0.557822 O\n0.278126 0.102040 0.133602 O\n0.778126 0.897960 0.366398 O\n0.721874 0.897960 0.866398 O\n0.221874 0.102040 0.633602 O\n0.454874 0.051646 0.303778 O\n0.954874 0.948354 0.196222 O\n0.545126 0.948354 0.696222 O\n0.045126 0.051646 0.803778 O\n0.700632 0.248141 0.247429 O\n0.200632 0.751859 0.252571 O\n0.299368 0.751859 0.752571 O\n0.799368 0.248141 0.747429 O\n0.625969 0.420323 0.371445 O\n0.125969 0.579677 0.128555 O\n0.374031 0.579677 0.628555 O\n0.874031 0.420323 0.871445 O\n0.049828 0.162925 0.391171 O\n0.549828 0.837075 0.108829 O\n0.950172 0.837075 0.608829 O\n0.450172 0.162925 0.891171 O\n0.228392 0.355032 0.475427 O\n0.728392 0.644968 0.024573 O\n0.771608 0.644968 0.524573 O\n0.271608 0.355032 0.975427 O\n0.228419 0.625805 0.440680 O\n0.728419 0.374195 0.059320 O\n0.771581 0.374195 0.559320 O\n0.271581 0.625805 0.940680 O\n0.154224 0.392226 0.242248 O\n0.654224 0.607774 0.257752 O\n0.845776 0.607774 0.757752 O\n0.345776 0.392226 0.742248 O\n","nsites":90,"nelements":4,"elements":["Co","H","C","O"],"chemical_system":"C-Co-H-O","density":2.2888138478982043,"density_atomic":0.11175941247007191,"volume":805.301298663333,"volume_molar":5.388486416401546,"formula_full":"Co6 H36 C12 O36","formula_reduced":"CoH6(CO3)2","formula_anonymous":"AB2C6D6","energy":-566.44578495,"energy_per_atom":-6.293842055,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-531.88578495,"band_gap":2.537,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0004937,"is_theoretical":false,"updated_at":"2021-11-28T01:34:47.696000Z","spacegroup":14},{"id":"mp-1065405","created_at":"2022-09-04T14:47:57.898353Z","structure_string":"Cs1 Au1 C2\n1.0\n4.889246 0.000000 0.000000\n0.000000 4.889246 0.000000\n0.000000 0.000000 5.243689\nCs Au C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.618901 C\n0.000000 0.000000 0.381099 C\n","nsites":4,"nelements":3,"elements":["Cs","Au","C"],"chemical_system":"Au-C-Cs","density":4.688143343345789,"density_atomic":0.031910917196078296,"volume":125.34895112609242,"volume_molar":18.871725694992225,"formula_full":"Cs1 Au1 C2","formula_reduced":"CsAuC2","formula_anonymous":"ABC2","energy":-21.92993298,"energy_per_atom":-5.482483245,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.92993298,"band_gap":2.5371,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003241,"is_theoretical":false,"updated_at":"2021-11-28T01:38:23.377000Z","spacegroup":123},{"id":"mp-1376593","created_at":"2022-09-04T14:40:06.162119Z","structure_string":"B4 C6 N12\n1.0\n8.925241 0.000000 0.000000\n0.000000 4.318989 0.000000\n0.000000 0.021524 8.882454\nB C N\n4 6 12\ndirect\n0.500000 0.603912 0.781562 B\n0.500000 0.403806 0.211519 B\n0.000000 0.095915 0.718201 B\n0.000000 0.896258 0.288713 B\n0.144190 0.001461 0.501221 C\n0.356740 0.499104 0.996023 C\n0.855810 0.001461 0.501221 C\n0.500000 0.504242 0.496564 C\n0.000000 0.996269 0.003534 C\n0.643260 0.499104 0.996023 C\n0.642478 0.412482 0.127165 N\n0.141795 0.097259 0.631381 N\n0.141830 0.906085 0.371269 N\n0.858170 0.906085 0.371269 N\n0.500000 0.398996 0.370340 N\n0.858205 0.097259 0.631381 N\n0.358451 0.594648 0.865855 N\n0.000000 0.891570 0.129802 N\n0.000000 0.101240 0.876993 N\n0.500000 0.609326 0.622663 N\n0.357522 0.412482 0.127165 N\n0.641549 0.594648 0.865855 N\n","nsites":22,"nelements":3,"elements":["B","C","N"],"chemical_system":"B-C-N","density":1.374347182230715,"density_atomic":0.06425214991781049,"volume":342.4009940234182,"volume_molar":9.372668101695197,"formula_full":"B4 C6 N12","formula_reduced":"B2(CN2)3","formula_anonymous":"A2B3C6","energy":-187.14320169,"energy_per_atom":-8.506509167727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.81120169,"band_gap":2.5371,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.464000Z","spacegroup":31}]}