{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=75","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=73","results":[{"id":"mp-1076479","created_at":"2022-09-04T14:47:57.311279Z","structure_string":"Sr12 Ca20 Fe4 Co28 O80\n1.0\n0.036028 -0.003383 10.736811\n11.193140 0.005386 0.036692\n-5.607041 15.483874 -5.392183\nSr Ca Fe Co O\n12 20 4 28 80\ndirect\n0.308491 0.567242 0.608359 Sr\n0.805716 0.058547 0.608642 Sr\n0.803404 0.559181 0.609634 Sr\n0.194503 0.439595 0.383963 Sr\n0.197770 0.437165 0.893672 Sr\n0.692626 0.931309 0.383649 Sr\n0.057133 0.295583 0.608812 Sr\n0.056985 0.799897 0.610728 Sr\n0.560784 0.296537 0.609858 Sr\n0.447523 0.203648 0.890089 Sr\n0.944040 0.199838 0.384139 Sr\n0.946782 0.198368 0.889627 Sr\n0.306662 0.068482 0.112011 Ca\n0.309315 0.065841 0.605823 Ca\n0.308157 0.570545 0.113705 Ca\n0.802969 0.066511 0.109795 Ca\n0.804056 0.568236 0.112091 Ca\n0.200271 0.931133 0.388415 Ca\n0.192348 0.936143 0.894095 Ca\n0.693728 0.430071 0.389396 Ca\n0.696711 0.431676 0.893763 Ca\n0.697513 0.935294 0.890906 Ca\n0.056735 0.291344 0.110920 Ca\n0.054357 0.794782 0.111454 Ca\n0.551030 0.294607 0.111999 Ca\n0.555675 0.792468 0.110529 Ca\n0.552123 0.792892 0.607602 Ca\n0.450867 0.207736 0.389645 Ca\n0.443405 0.703054 0.389599 Ca\n0.447009 0.714434 0.894795 Ca\n0.946659 0.704447 0.388164 Ca\n0.943434 0.712242 0.894322 Ca\n0.108277 0.597311 0.753737 Fe\n0.610849 0.598772 0.754780 Fe\n0.363558 0.412849 0.753022 Fe\n0.362792 0.910544 0.752532 Fe\n0.009665 0.003588 0.006204 Co\n0.002919 0.995943 0.495913 Co\n0.007193 0.502748 0.006294 Co\n0.000344 0.500773 0.496758 Co\n0.506236 0.000941 0.002136 Co\n0.502542 0.995228 0.496000 Co\n0.506402 0.501167 0.004261 Co\n0.502974 0.499875 0.494959 Co\n0.258200 0.253306 0.007346 Co\n0.255029 0.248371 0.495775 Co\n0.256945 0.753758 0.003181 Co\n0.254481 0.753093 0.499370 Co\n0.759002 0.254581 0.009726 Co\n0.751029 0.245655 0.494085 Co\n0.756292 0.751241 0.001112 Co\n0.749929 0.743683 0.493729 Co\n0.110749 0.089326 0.247256 Co\n0.112319 0.090006 0.751149 Co\n0.106362 0.596276 0.245905 Co\n0.603832 0.092680 0.246813 Co\n0.606680 0.091872 0.748527 Co\n0.607231 0.590171 0.248405 Co\n0.360538 0.406011 0.247555 Co\n0.355815 0.904419 0.249515 Co\n0.853566 0.408604 0.248223 Co\n0.858669 0.410118 0.755353 Co\n0.860617 0.901692 0.245678 Co\n0.855966 0.900235 0.750526 Co\n0.132534 0.125246 0.489326 O\n0.130420 0.124469 0.994486 O\n0.120146 0.629523 0.484555 O\n0.129683 0.634802 0.993460 O\n0.625014 0.122348 0.485735 O\n0.633476 0.130714 0.995102 O\n0.623348 0.620236 0.482889 O\n0.631191 0.630099 0.989841 O\n0.131731 0.388965 0.016919 O\n0.125689 0.385155 0.504687 O\n0.130877 0.887783 0.014459 O\n0.132272 0.884711 0.503137 O\n0.634540 0.391504 0.017519 O\n0.630181 0.370855 0.501858 O\n0.632577 0.888661 0.016155 O\n0.623392 0.873627 0.504514 O\n0.377678 0.109440 0.485217 O\n0.379440 0.110752 0.993435 O\n0.373680 0.624744 0.486560 O\n0.385463 0.617615 0.994128 O\n0.878353 0.114500 0.491301 O\n0.878211 0.108895 0.993691 O\n0.872498 0.611072 0.485842 O\n0.878327 0.609722 0.989405 O\n0.384499 0.383238 0.018122 O\n0.376461 0.371991 0.502794 O\n0.383032 0.877676 0.016148 O\n0.378661 0.881088 0.510156 O\n0.879793 0.375666 0.014836 O\n0.874277 0.371114 0.503678 O\n0.883095 0.875770 0.016329 O\n0.878159 0.868522 0.502293 O\n0.093775 0.104198 0.142622 O\n0.087679 0.086078 0.640857 O\n0.085531 0.606403 0.139269 O\n0.076731 0.594764 0.639887 O\n0.587579 0.106896 0.142688 O\n0.582190 0.090878 0.639348 O\n0.590327 0.605452 0.143516 O\n0.581160 0.601186 0.642502 O\n0.439908 0.398427 0.353957 O\n0.452069 0.404405 0.863036 O\n0.435296 0.894381 0.356546 O\n0.459073 0.903017 0.863570 O\n0.935610 0.404921 0.355581 O\n0.942957 0.401131 0.861232 O\n0.942315 0.901545 0.355359 O\n0.945205 0.899301 0.859902 O\n0.344033 0.286572 0.143663 O\n0.336346 0.292049 0.642039 O\n0.341180 0.789404 0.143918 O\n0.337350 0.795718 0.642059 O\n0.841479 0.288242 0.143393 O\n0.830191 0.303760 0.645528 O\n0.840273 0.783087 0.140816 O\n0.826322 0.795551 0.640987 O\n0.191317 0.201313 0.354497 O\n0.189820 0.205019 0.857724 O\n0.191220 0.708044 0.351309 O\n0.204824 0.717234 0.862571 O\n0.685121 0.201926 0.355971 O\n0.686787 0.208407 0.855517 O\n0.695360 0.699209 0.354224 O\n0.705008 0.720178 0.862986 O\n0.424789 0.064637 0.249424 O\n0.422943 0.066464 0.744067 O\n0.426400 0.568244 0.248828 O\n0.432589 0.575710 0.758728 O\n0.927823 0.056711 0.239658 O\n0.933396 0.056063 0.749471 O\n0.925388 0.567027 0.247742 O\n0.933425 0.573118 0.760878 O\n0.176454 0.434777 0.239381 O\n0.184199 0.439939 0.752401 O\n0.174548 0.927758 0.247746 O\n0.186867 0.933738 0.760257 O\n0.672100 0.427670 0.247672 O\n0.679270 0.440560 0.759418 O\n0.678615 0.933306 0.240906 O\n0.674678 0.931396 0.751751 O\n","nsites":144,"nelements":5,"elements":["Sr","Ca","Fe","Co","O"],"chemical_system":"Ca-Co-Fe-O-Sr","density":4.467349599069142,"density_atomic":0.07738066496848715,"volume":1860.9299888886094,"volume_molar":7.782487734439195,"formula_full":"Sr12 Ca20 Fe4 Co28 O80","formula_reduced":"Sr3Ca5FeCo7O20","formula_anonymous":"AB3C5D7E20","energy":-1002.15786046,"energy_per_atom":-6.959429586527778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-892.30986046,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":119.9822813,"is_theoretical":true,"updated_at":"2021-11-28T01:38:23.386000Z","spacegroup":1},{"id":"mp-1410425","created_at":"2022-09-04T14:47:57.275274Z","structure_string":"Ca2 Ni4 O10\n1.0\n3.719211 0.000000 0.000000\n0.000000 5.404231 0.000000\n0.000000 0.000000 10.853343\nCa Ni O\n2 4 10\ndirect\n0.500000 0.130707 0.000000 Ca\n0.000000 0.869293 0.500000 Ca\n0.000000 0.528671 0.848482 Ni\n0.500000 0.471329 0.651518 Ni\n0.500000 0.471329 0.348482 Ni\n0.000000 0.528671 0.151518 Ni\n0.500000 0.624620 0.500000 O\n0.000000 0.375380 0.000000 O\n0.500000 0.430892 0.822909 O\n0.000000 0.569108 0.677091 O\n0.500000 0.430892 0.177091 O\n0.000000 0.569108 0.322909 O\n0.000000 0.860660 0.065893 O\n0.500000 0.139340 0.434107 O\n0.500000 0.139340 0.565893 O\n0.000000 0.860660 0.934107 O\n","nsites":16,"nelements":3,"elements":["Ca","Ni","O"],"chemical_system":"Ca-Ni-O","density":3.6151356536389674,"density_atomic":0.07334520594127397,"volume":218.14650043809104,"volume_molar":8.210680824622411,"formula_full":"Ca2 Ni4 O10","formula_reduced":"CaNi2O5","formula_anonymous":"AB2C5","energy":-94.42968716,"energy_per_atom":-5.9018554475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.65568716,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.235958,"is_theoretical":true,"updated_at":"2021-11-28T01:38:21.393000Z","spacegroup":59},{"id":"mp-1222868","created_at":"2022-09-04T14:47:57.277928Z","structure_string":"La1 Nd1 Ni10\n1.0\n3.961330 0.000000 0.000000\n0.000000 4.962877 0.000000\n0.000000 0.000000 8.567952\nLa Nd Ni\n1 1 10\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.333576 Ni\n0.000000 0.500000 0.832769 Ni\n0.000000 0.500000 0.167231 Ni\n0.000000 0.000000 0.666424 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.251535 0.252356 Ni\n0.500000 0.748465 0.747644 Ni\n0.500000 0.748465 0.252356 Ni\n0.500000 0.251535 0.747644 Ni\n","nsites":12,"nelements":3,"elements":["La","Nd","Ni"],"chemical_system":"La-Nd-Ni","density":8.57743543315966,"density_atomic":0.07124094743378422,"volume":168.44245384515062,"volume_molar":8.453201391794169,"formula_full":"La1 Nd1 Ni10","formula_reduced":"LaNdNi10","formula_anonymous":"ABC10","energy":-70.8511557,"energy_per_atom":-5.904262975000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.8511557,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.8026879,"is_theoretical":true,"updated_at":"2021-11-28T01:38:17.152000Z","spacegroup":47},{"id":"mp-1181832","created_at":"2022-09-04T14:47:55.987830Z","structure_string":"Co1 S1 I1\n1.0\n1.774254 3.075188 0.000000\n-1.774254 3.075188 0.000000\n0.000000 1.445951 5.943419\nCo S I\n1 1 1\ndirect\n0.995938 0.995938 0.032008 Co\n0.288005 0.288005 0.207964 S\n0.723982 0.723982 0.760029 I\n","nsites":3,"nelements":3,"elements":["Co","S","I"],"chemical_system":"Co-I-S","density":5.579018878775815,"density_atomic":0.0462559331281643,"volume":64.85654481745523,"volume_molar":13.019174736598798,"formula_full":"Co1 S1 I1","formula_reduced":"CoSI","formula_anonymous":"ABC","energy":-13.907555759999996,"energy_per_atom":-4.635851919999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.02555576,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.5e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.755000Z","spacegroup":8},{"id":"mp-1223728","created_at":"2022-09-04T14:47:55.997709Z","structure_string":"In2 Pt1\n1.0\n-2.069169 -3.573173 0.005266\n-4.138336 0.000000 0.000000\n0.000000 0.007912 -5.013635\nIn Pt\n2 1\ndirect\n0.333571 0.333215 0.772894 In\n0.666429 0.666785 0.227106 In\n0.000000 0.000000 0.500000 Pt\n","nsites":3,"nelements":2,"elements":["In","Pt"],"chemical_system":"In-Pt","density":9.513061703452276,"density_atomic":0.04046595167867265,"volume":74.13640049348284,"volume_molar":14.881994640382905,"formula_full":"In2 Pt1","formula_reduced":"In2Pt","formula_anonymous":"AB2","energy":-12.114482799999998,"energy_per_atom":-4.038160933333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.114482799999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008094,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.244000Z","spacegroup":164},{"id":"mp-1021751","created_at":"2022-09-04T14:47:57.391146Z","structure_string":"Rb2 Mg12 V2\n1.0\n5.332580 0.000000 0.000000\n0.000000 6.703404 0.000000\n0.000000 0.000000 11.750054\nRb Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.162441 Rb\n0.500000 0.000000 0.662441 Rb\n0.000000 0.773184 0.076532 Mg\n0.000000 0.226816 0.076532 Mg\n0.000000 0.000000 0.334140 Mg\n0.500000 0.265329 0.411280 Mg\n0.500000 0.734671 0.411280 Mg\n0.500000 0.000000 0.170594 Mg\n0.000000 0.273184 0.576532 Mg\n0.000000 0.726816 0.576532 Mg\n0.000000 0.500000 0.834140 Mg\n0.500000 0.765329 0.911280 Mg\n0.500000 0.234671 0.911280 Mg\n0.500000 0.500000 0.670594 Mg\n0.000000 0.500000 0.357200 V\n0.000000 0.000000 0.857200 V\n","nsites":16,"nelements":3,"elements":["Rb","Mg","V"],"chemical_system":"Mg-Rb-V","density":2.2316390037907494,"density_atomic":0.03809319031326504,"volume":420.02257800991754,"volume_molar":15.808969294711275,"formula_full":"Rb2 Mg12 V2","formula_reduced":"RbMg6V","formula_anonymous":"ABC6","energy":-32.11575701,"energy_per_atom":-2.007234813125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.11575701,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.8313784,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.222000Z","spacegroup":38},{"id":"mp-720260","created_at":"2022-09-04T14:47:56.466133Z","structure_string":"Mg1 P1 H1 O9\n1.0\n3.730704 -3.903940 0.000000\n3.730704 3.903940 0.000000\n-0.354516 0.000000 5.388248\nMg P H O\n1 1 1 9\ndirect\n0.980752 0.980752 0.980752 Mg\n0.519613 0.519613 0.519613 P\n0.361227 0.361227 0.361227 H\n0.478800 0.787119 0.456701 O\n0.787119 0.456701 0.478800 O\n0.456701 0.478800 0.787119 O\n0.957930 0.388972 0.043008 O\n0.388972 0.043008 0.957930 O\n0.043008 0.957930 0.388972 O\n0.912674 0.021543 0.571237 O\n0.021543 0.571237 0.912674 O\n0.571237 0.912674 0.021543 O\n","nsites":12,"nelements":4,"elements":["Mg","P","H","O"],"chemical_system":"H-Mg-O-P","density":2.118936803861286,"density_atomic":0.0764556785164515,"volume":156.95367869134634,"volume_molar":7.876642882325835,"formula_full":"Mg1 P1 H1 O9","formula_reduced":"MgPHO9","formula_anonymous":"ABCD9","energy":-63.14399723,"energy_per_atom":-5.261999769166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.69499723,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9992454,"is_theoretical":false,"updated_at":"2021-11-28T01:38:20.658000Z","spacegroup":146},{"id":"mp-1105643","created_at":"2022-09-04T14:47:57.333684Z","structure_string":"Hf2 Be17\n1.0\n4.235659 -3.734443 0.000000\n4.235659 3.734443 0.000000\n0.943123 0.000000 5.567530\nHf Be\n2 17\ndirect\n0.837466 0.837466 0.837466 Hf\n0.162534 0.162534 0.162534 Hf\n0.596436 0.596436 0.596436 Be\n0.403564 0.403564 0.403564 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 Be\n0.211114 0.500000 0.788886 Be\n0.788886 0.211114 0.500000 Be\n0.500000 0.788886 0.211114 Be\n0.788886 0.500000 0.211114 Be\n0.211114 0.788886 0.500000 Be\n0.500000 0.211114 0.788886 Be\n0.843143 0.339747 0.843143 Be\n0.843143 0.843143 0.339747 Be\n0.339747 0.843143 0.843143 Be\n0.156857 0.660253 0.156857 Be\n0.156857 0.156857 0.660253 Be\n0.660253 0.156857 0.156857 Be\n","nsites":19,"nelements":2,"elements":["Hf","Be"],"chemical_system":"Be-Hf","density":4.809934695689453,"density_atomic":0.1078733622539136,"volume":176.13245386082966,"volume_molar":5.582602260811167,"formula_full":"Hf2 Be17","formula_reduced":"Hf2Be17","formula_anonymous":"A2B17","energy":-87.7840476,"energy_per_atom":-4.620213031578947,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.7840476,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013929,"is_theoretical":false,"updated_at":"2021-11-28T01:38:20.368000Z","spacegroup":166},{"id":"mp-1207028","created_at":"2022-09-04T14:47:55.123485Z","structure_string":"Ho4 Fe2 Si4\n1.0\n2.063997 5.212801 0.000000\n-2.063997 5.212801 0.000000\n0.000000 4.833300 8.669879\nHo Fe Si\n4 2 4\ndirect\n0.998961 0.998961 0.328520 Ho\n0.001039 0.001039 0.671480 Ho\n0.811767 0.811767 0.109095 Ho\n0.188233 0.188233 0.890905 Ho\n0.728025 0.728025 0.623804 Fe\n0.271975 0.271975 0.376196 Fe\n0.653975 0.653975 0.435657 Si\n0.346025 0.346025 0.564343 Si\n0.501824 0.501824 0.125802 Si\n0.498176 0.498176 0.874198 Si\n","nsites":10,"nelements":3,"elements":["Ho","Fe","Si"],"chemical_system":"Fe-Ho-Si","density":7.866053510564254,"density_atomic":0.05360147741989745,"volume":186.56202182009056,"volume_molar":11.235027558707767,"formula_full":"Ho4 Fe2 Si4","formula_reduced":"Ho2FeSi2","formula_anonymous":"AB2C2","energy":-63.78894702,"energy_per_atom":-6.378894702,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.07294702,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.007082,"is_theoretical":true,"updated_at":"2021-11-28T01:38:18.255000Z","spacegroup":12},{"id":"mp-26303","created_at":"2022-09-04T14:47:57.277378Z","structure_string":"Li6 Cu9 P8 O32\n1.0\n8.728102 0.000000 0.000000\n-2.243759 8.632796 0.000000\n-1.449384 -3.779891 8.116295\nLi Cu P O\n6 9 8 32\ndirect\n0.353539 0.090661 0.975574 Li\n0.646461 0.909339 0.024426 Li\n0.025439 0.724319 0.266014 Li\n0.320595 0.328864 0.356628 Li\n0.679405 0.671136 0.643372 Li\n0.974561 0.275681 0.733986 Li\n0.795833 0.273016 0.062359 Cu\n0.712585 0.876138 0.429090 Cu\n0.340327 0.695285 0.441673 Cu\n0.000000 0.500000 0.500000 Cu\n0.659673 0.304715 0.558327 Cu\n0.000000 0.000000 0.000000 Cu\n0.287415 0.123862 0.570910 Cu\n0.204167 0.726984 0.937641 Cu\n0.500000 0.500000 0.000000 Cu\n0.595184 0.052592 0.719353 P\n0.833149 0.624667 0.909415 P\n0.345813 0.566587 0.726553 P\n0.034141 0.884037 0.651321 P\n0.965859 0.115963 0.348679 P\n0.654187 0.433413 0.273447 P\n0.166851 0.375333 0.090585 P\n0.404816 0.947408 0.280647 P\n0.207524 0.210712 0.079862 O\n0.279290 0.816125 0.315573 O\n0.318834 0.954809 0.122416 O\n0.157095 0.173579 0.406135 O\n0.583750 0.255623 0.123259 O\n0.587819 0.565304 0.237373 O\n0.894526 0.933194 0.338166 O\n0.566247 0.910580 0.262876 O\n0.279716 0.477036 0.020289 O\n0.681166 0.045191 0.877584 O\n0.988177 0.323250 0.983442 O\n0.720284 0.522964 0.979711 O\n0.433753 0.089420 0.737124 O\n0.105474 0.066806 0.661834 O\n0.412181 0.434696 0.762627 O\n0.416250 0.744377 0.876741 O\n0.846924 0.478867 0.296289 O\n0.720710 0.183875 0.684427 O\n0.153076 0.521133 0.703711 O\n0.090815 0.890373 0.826619 O\n0.816168 0.524224 0.723202 O\n0.792476 0.789288 0.920138 O\n0.446373 0.126871 0.432144 O\n0.392747 0.569888 0.570451 O\n0.094704 0.748707 0.533329 O\n0.905296 0.251293 0.466671 O\n0.607253 0.430112 0.429549 O\n0.553627 0.873129 0.567856 O\n0.842905 0.826421 0.593865 O\n0.183832 0.475776 0.276798 O\n0.909185 0.109627 0.173381 O\n0.011823 0.676750 0.016558 O\n","nsites":55,"nelements":4,"elements":["Li","Cu","P","O"],"chemical_system":"Cu-Li-O-P","density":3.729023952649568,"density_atomic":0.08993600134817986,"volume":611.5459790909761,"volume_molar":6.6960290314506805,"formula_full":"Li6 Cu9 P8 O32","formula_reduced":"Li6Cu9(PO4)8","formula_anonymous":"A6B8C9D32","energy":-366.88418104,"energy_per_atom":-6.6706214734545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-344.90018104,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9899405,"is_theoretical":true,"updated_at":"2021-11-28T01:38:22.974000Z","spacegroup":2},{"id":"mp-20701","created_at":"2022-09-04T14:47:57.421716Z","structure_string":"K2 Ba1 Co1 N6 O12\n1.0\n0.000000 5.402482 5.402482\n5.402482 0.000000 5.402482\n5.402482 5.402482 0.000000\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Co\n0.187298 0.812702 0.812702 N\n0.812702 0.187298 0.187298 N\n0.812702 0.187298 0.812702 N\n0.187298 0.812702 0.187298 N\n0.812702 0.812702 0.187298 N\n0.187298 0.187298 0.812702 N\n0.851884 0.348017 0.148116 O\n0.348017 0.851884 0.651983 O\n0.148116 0.651983 0.851884 O\n0.348017 0.148116 0.851884 O\n0.851884 0.148116 0.651983 O\n0.651983 0.348017 0.851884 O\n0.348017 0.651983 0.148116 O\n0.148116 0.851884 0.348017 O\n0.651983 0.148116 0.348017 O\n0.651983 0.851884 0.148116 O\n0.148116 0.348017 0.651983 O\n0.851884 0.651983 0.348017 O\n","nsites":22,"nelements":5,"elements":["K","Ba","Co","N","O"],"chemical_system":"Ba-Co-K-N-O","density":2.898600671582439,"density_atomic":0.0697610003217791,"volume":315.3624503450775,"volume_molar":8.632532119984397,"formula_full":"K2 Ba1 Co1 N6 O12","formula_reduced":"K2BaCo(NO2)6","formula_anonymous":"ABC2D6E12","energy":-147.05662083,"energy_per_atom":-6.684391855909092,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.17462083,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9993215,"is_theoretical":false,"updated_at":"2021-11-28T01:38:17.055000Z","spacegroup":202},{"id":"mp-774750","created_at":"2022-09-04T14:48:00.131247Z","structure_string":"V2 Fe3 Sn1 P6 O24\n1.0\n7.395618 -4.343912 0.000000\n7.395618 4.343912 0.000000\n4.844164 0.000000 7.078051\nV Fe Sn P O\n2 3 1 6 24\ndirect\n0.996698 0.996698 0.996698 V\n0.501023 0.501023 0.501023 V\n0.646667 0.646667 0.646667 Fe\n0.852895 0.852895 0.852895 Fe\n0.354462 0.354462 0.354462 Fe\n0.145076 0.145076 0.145076 Sn\n0.550703 0.950730 0.252505 P\n0.252505 0.550703 0.950730 P\n0.950730 0.252505 0.550703 P\n0.047009 0.746010 0.457366 P\n0.746010 0.457366 0.047009 P\n0.457366 0.047009 0.746010 P\n0.317497 0.503027 0.109967 O\n0.109967 0.317497 0.503027 O\n0.503027 0.109967 0.317497 O\n0.745959 0.937230 0.092091 O\n0.396980 0.984071 0.184196 O\n0.565288 0.753430 0.409523 O\n0.092091 0.745959 0.937230 O\n0.409523 0.565288 0.753430 O\n0.005223 0.818871 0.608685 O\n0.753430 0.409523 0.565288 O\n0.059800 0.906665 0.255797 O\n0.818871 0.608685 0.005223 O\n0.184196 0.396980 0.984071 O\n0.937230 0.092091 0.745959 O\n0.245530 0.590763 0.440175 O\n0.984071 0.184196 0.396980 O\n0.590763 0.440175 0.245530 O\n0.906665 0.255797 0.059800 O\n0.440175 0.245530 0.590763 O\n0.608685 0.005223 0.818871 O\n0.255797 0.059800 0.906665 O\n0.495930 0.891721 0.680439 O\n0.891721 0.680439 0.495930 O\n0.680439 0.495930 0.891721 O\n","nsites":36,"nelements":5,"elements":["V","Fe","Sn","P","O"],"chemical_system":"Fe-O-P-Sn-V","density":3.497804762077304,"density_atomic":0.07915955208003599,"volume":454.7777122791374,"volume_molar":7.6075983273770715,"formula_full":"V2 Fe3 Sn1 P6 O24","formula_reduced":"V2Fe3Sn(PO4)6","formula_anonymous":"AB2C3D6E24","energy":-286.04736654,"energy_per_atom":-7.9457601816666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-259.39136654,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9994966,"is_theoretical":true,"updated_at":"2021-11-28T01:38:25.697000Z","spacegroup":146}]}