{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=41","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy&page=39","results":[{"id":"mp-1021298","created_at":"2022-09-04T14:43:35.864208Z","structure_string":"K2 Mg12 Cd2\n1.0\n5.335826 0.000000 0.000000\n0.000000 6.783258 0.000000\n0.000000 0.000000 11.592259\nK Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.331580 K\n0.000000 0.000000 0.831580 K\n0.000000 0.253590 0.082017 Mg\n0.000000 0.746410 0.082017 Mg\n0.000000 0.500000 0.836732 Mg\n0.500000 0.265116 0.922015 Mg\n0.500000 0.734884 0.922015 Mg\n0.500000 0.500000 0.666932 Mg\n0.000000 0.753590 0.582017 Mg\n0.000000 0.246410 0.582017 Mg\n0.000000 0.000000 0.336732 Mg\n0.500000 0.765116 0.422015 Mg\n0.500000 0.234884 0.422015 Mg\n0.500000 0.000000 0.166932 Mg\n0.500000 0.500000 0.156690 Cd\n0.500000 0.000000 0.656690 Cd\n","nsites":16,"nelements":3,"elements":["K","Mg","Cd"],"chemical_system":"Cd-K-Mg","density":2.3535495030657194,"density_atomic":0.038133960490222024,"volume":419.57351909730386,"volume_molar":15.792067444828199,"formula_full":"K2 Mg12 Cd2","formula_reduced":"KMg6Cd","formula_anonymous":"ABC6","energy":-21.11701276,"energy_per_atom":-1.3198132975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.11701276,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006294,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.006000Z","spacegroup":38},{"id":"mp-1196441","created_at":"2022-09-04T14:43:36.109382Z","structure_string":"Li4 B8 H44 N8\n1.0\n15.041290 0.000000 0.000000\n0.000000 5.179916 0.000000\n0.000000 0.858536 7.067764\nLi B H N\n4 8 44 8\ndirect\n0.919784 0.292663 0.086414 Li\n0.419784 0.207337 0.913586 Li\n0.080216 0.707337 0.913586 Li\n0.580216 0.792663 0.086414 Li\n0.354665 0.127104 0.576871 B\n0.854665 0.372896 0.423129 B\n0.645335 0.872896 0.423129 B\n0.145335 0.627104 0.576871 B\n0.412852 0.740440 0.054400 B\n0.912852 0.759560 0.945600 B\n0.587148 0.259560 0.945600 B\n0.087148 0.240440 0.054400 B\n0.310883 0.111915 0.722691 H\n0.810883 0.388085 0.277309 H\n0.689117 0.888085 0.277309 H\n0.189117 0.611915 0.722691 H\n0.314665 0.248832 0.445538 H\n0.814665 0.251168 0.554462 H\n0.685335 0.751168 0.554462 H\n0.185335 0.748832 0.445538 H\n0.427181 0.226865 0.596780 H\n0.927181 0.273135 0.403220 H\n0.572819 0.773135 0.403220 H\n0.072819 0.726865 0.596780 H\n0.324344 0.425063 0.128219 H\n0.824344 0.074937 0.871781 H\n0.675656 0.574937 0.871781 H\n0.175656 0.925063 0.128219 H\n0.300810 0.579098 0.923690 H\n0.800810 0.920902 0.076310 H\n0.699190 0.420902 0.076310 H\n0.199190 0.079098 0.923690 H\n0.397662 0.832704 0.395485 H\n0.897662 0.667296 0.604515 H\n0.602338 0.167296 0.604515 H\n0.102338 0.332704 0.395485 H\n0.409262 0.732253 0.624594 H\n0.909262 0.767747 0.375406 H\n0.590738 0.267747 0.375406 H\n0.090738 0.232253 0.624594 H\n0.309267 0.743250 0.525792 H\n0.809267 0.756750 0.474208 H\n0.690733 0.256750 0.474208 H\n0.190733 0.243250 0.525792 H\n0.459970 0.823419 0.916090 H\n0.959970 0.676581 0.083910 H\n0.540030 0.176581 0.083910 H\n0.040030 0.323419 0.916090 H\n0.463223 0.661062 0.185992 H\n0.963223 0.838938 0.814009 H\n0.536777 0.338938 0.814009 H\n0.036777 0.161062 0.185992 H\n0.371046 0.928980 0.103796 H\n0.871046 0.571020 0.896204 H\n0.628954 0.071020 0.896204 H\n0.128954 0.428980 0.103796 H\n0.369551 0.838276 0.527010 N\n0.869551 0.661724 0.472990 N\n0.630449 0.161724 0.472990 N\n0.130449 0.338276 0.527010 N\n0.353603 0.512940 0.006702 N\n0.853603 0.987060 0.993298 N\n0.646397 0.487060 0.993298 N\n0.146397 0.012940 0.006702 N\n","nsites":64,"nelements":4,"elements":["Li","B","H","N"],"chemical_system":"B-H-Li-N","density":0.8161598879287079,"density_atomic":0.11622247849666087,"volume":550.6680018172109,"volume_molar":5.181562842142468,"formula_full":"Li4 B8 H44 N8","formula_reduced":"LiB2H11N2","formula_anonymous":"AB2C2D11","energy":-301.83647108,"energy_per_atom":-4.716194860625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-298.94847108,"band_gap":4.508900000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.214000Z","spacegroup":14},{"id":"mp-11175","created_at":"2022-09-04T14:43:36.145794Z","structure_string":"Li1 Zn1 P1 S4\n1.0\n-2.910130 2.910130 4.545770\n2.910130 -2.910130 4.545770\n2.910130 2.910130 -4.545770\nLi Zn P S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 P\n0.926096 0.857533 0.513952 S\n0.587855 0.073904 0.931436 S\n0.142467 0.656419 0.068564 S\n0.343581 0.412145 0.486048 S\n","nsites":7,"nelements":4,"elements":["Li","Zn","P","S"],"chemical_system":"Li-P-S-Zn","density":2.4972669671839736,"density_atomic":0.04545752753517372,"volume":153.98989737362206,"volume_molar":13.24784053717009,"formula_full":"Li1 Zn1 P1 S4","formula_reduced":"LiZnPS4","formula_anonymous":"ABCD4","energy":-31.76021059,"energy_per_atom":-4.5371729414285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.74821059,"band_gap":2.7311999999999994,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.62e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.865000Z","spacegroup":82},{"id":"mp-865192","created_at":"2022-09-04T14:43:36.177195Z","structure_string":"Eu1 Ag2 Sn1\n1.0\n0.000000 3.594930 3.594930\n3.594930 0.000000 3.594930\n3.594930 3.594930 0.000000\nEu Ag Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Sn\n","nsites":4,"nelements":3,"elements":["Eu","Ag","Sn"],"chemical_system":"Ag-Eu-Sn","density":8.692618884871973,"density_atomic":0.043048565175270656,"volume":92.91831176519233,"volume_molar":13.989178815788808,"formula_full":"Eu1 Ag2 Sn1","formula_reduced":"EuAg2Sn","formula_anonymous":"ABC2","energy":-21.34685096,"energy_per_atom":-5.33671274,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.34685096,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9253972,"is_theoretical":true,"updated_at":"2021-11-28T01:36:26.980000Z","spacegroup":225},{"id":"mp-999143","created_at":"2022-09-04T14:43:37.293157Z","structure_string":"Sr2 Pd2\n1.0\n2.134984 -5.722146 0.000000\n2.134984 5.722146 0.000000\n0.000000 0.000000 4.551034\nSr Pd\n2 2\ndirect\n0.861076 0.138924 0.750000 Sr\n0.138924 0.861076 0.250000 Sr\n0.572300 0.427700 0.750000 Pd\n0.427700 0.572300 0.250000 Pd\n","nsites":4,"nelements":2,"elements":["Sr","Pd"],"chemical_system":"Pd-Sr","density":5.795310695068505,"density_atomic":0.03597214673850415,"volume":111.19714453178432,"volume_molar":16.74112141201174,"formula_full":"Sr2 Pd2","formula_reduced":"SrPd","formula_anonymous":"AB","energy":-16.16506894,"energy_per_atom":-4.041267235,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.16506894,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.31e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:19.581000Z","spacegroup":63},{"id":"mp-29388","created_at":"2022-09-04T14:43:35.517120Z","structure_string":"K8 Ge8 Se20\n1.0\n11.913123 0.000000 0.000000\n0.000000 10.074855 0.000000\n0.000000 0.027623 10.434394\nK Ge Se\n8 8 20\ndirect\n0.492519 0.638359 0.666051 K\n0.992519 0.361641 0.333949 K\n0.507481 0.361641 0.333949 K\n0.007481 0.638359 0.666051 K\n0.750000 0.040777 0.581498 K\n0.250000 0.959223 0.418502 K\n0.750000 0.406220 0.892595 K\n0.250000 0.593780 0.107405 K\n0.087891 0.232949 0.736812 Ge\n0.587891 0.767051 0.263188 Ge\n0.912109 0.767051 0.263188 Ge\n0.412109 0.232949 0.736812 Ge\n0.750000 0.088648 0.179213 Ge\n0.250000 0.911352 0.820787 Ge\n0.750000 0.798646 0.946051 Ge\n0.250000 0.201354 0.053949 Ge\n0.574098 0.316289 0.643710 Se\n0.074098 0.683711 0.356290 Se\n0.425902 0.683711 0.356290 Se\n0.925902 0.316289 0.643710 Se\n0.083387 0.296290 0.959040 Se\n0.583387 0.703710 0.040960 Se\n0.916613 0.703710 0.040960 Se\n0.416613 0.296290 0.959040 Se\n0.084872 0.994839 0.711093 Se\n0.584872 0.005161 0.288907 Se\n0.915128 0.005161 0.288907 Se\n0.415128 0.994839 0.711093 Se\n0.750000 0.315850 0.199554 Se\n0.250000 0.684150 0.800446 Se\n0.750000 0.734516 0.733319 Se\n0.250000 0.265484 0.266681 Se\n0.750000 0.035858 0.955665 Se\n0.250000 0.964142 0.044335 Se\n0.750000 0.674756 0.372596 Se\n0.250000 0.325244 0.627404 Se\n","nsites":36,"nelements":3,"elements":["K","Ge","Se"],"chemical_system":"Ge-K-Se","density":3.279142100597218,"density_atomic":0.028745564327999063,"volume":1252.3671335592774,"volume_molar":20.94980878192136,"formula_full":"K8 Ge8 Se20","formula_reduced":"K2Ge2Se5","formula_anonymous":"A2B2C5","energy":-150.258704,"energy_per_atom":-4.173852888888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.818704,"band_gap":1.811,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:18.668000Z","spacegroup":11},{"id":"mp-1223474","created_at":"2022-09-04T14:43:35.851114Z","structure_string":"K2 H2 C2 O6\n1.0\n-3.780552 0.000000 0.000000\n-0.002034 -5.709541 0.000000\n1.765953 2.736080 7.403495\nK H C O\n2 2 2 6\ndirect\n0.965268 0.831611 0.669856 K\n0.034732 0.168389 0.330144 K\n0.515608 0.298679 0.965447 H\n0.484392 0.701321 0.034553 H\n0.616440 0.388519 0.762114 C\n0.383560 0.611481 0.237886 C\n0.568763 0.215910 0.839688 O\n0.565574 0.616434 0.843823 O\n0.431237 0.784090 0.160312 O\n0.434426 0.383566 0.156177 O\n0.708961 0.304671 0.612816 O\n0.291039 0.695329 0.387184 O\n","nsites":12,"nelements":4,"elements":["K","H","C","O"],"chemical_system":"C-H-K-O","density":2.0805859086321252,"density_atomic":0.07509102744730785,"volume":159.80604351725677,"volume_molar":8.019787402996714,"formula_full":"K2 H2 C2 O6","formula_reduced":"KHCO3","formula_anonymous":"ABCD3","energy":-79.77379839,"energy_per_atom":-6.647816532499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.65179839,"band_gap":5.0054,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026824,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.646000Z","spacegroup":2},{"id":"mp-759828","created_at":"2022-09-04T14:43:35.863021Z","structure_string":"Li2 Mn2 V2 P4 H4 O20\n1.0\n5.244304 0.000000 0.000000\n-1.769565 7.135617 0.000000\n-1.639813 -2.809907 9.588546\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.353902 0.129233 0.278669 Li\n0.646098 0.870767 0.721331 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.748290 0.743450 0.249869 V\n0.251710 0.256550 0.750131 V\n0.617579 0.287582 0.062423 P\n0.887902 0.204569 0.436603 P\n0.112098 0.795431 0.563397 P\n0.382421 0.712418 0.937577 P\n0.150362 0.794938 0.141517 H\n0.328925 0.679033 0.346953 H\n0.671075 0.320967 0.653047 H\n0.849638 0.205062 0.858483 H\n0.801495 0.159145 0.088751 O\n0.359530 0.222936 0.111505 O\n0.436455 0.720047 0.095446 O\n0.776936 0.503583 0.149875 O\n0.154026 0.259946 0.393593 O\n0.032364 0.880611 0.163141 O\n0.707425 0.336077 0.408596 O\n0.481425 0.620634 0.344600 O\n0.289062 0.005100 0.654169 O\n0.065450 0.784540 0.404334 O\n0.934550 0.215460 0.595666 O\n0.710938 0.994900 0.345831 O\n0.518575 0.379366 0.655400 O\n0.292575 0.663923 0.591404 O\n0.967636 0.119389 0.836859 O\n0.845974 0.740054 0.606407 O\n0.223064 0.496417 0.850125 O\n0.563545 0.279953 0.904554 O\n0.640470 0.777064 0.888495 O\n0.198505 0.840855 0.911249 O\n","nsites":34,"nelements":6,"elements":["Li","Mn","V","P","H","O"],"chemical_system":"H-Li-Mn-O-P-V","density":3.117098990619641,"density_atomic":0.09475601122105884,"volume":358.81628576239336,"volume_molar":6.355418176004461,"formula_full":"Li2 Mn2 V2 P4 H4 O20","formula_reduced":"LiMnVP2(HO5)2","formula_anonymous":"ABCD2E2F10","energy":-253.72381202,"energy_per_atom":-7.462465059411764,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-233.24781202,"band_gap":0.4908999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9999996,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.787000Z","spacegroup":2},{"id":"mp-754759","created_at":"2022-09-04T14:43:36.146416Z","structure_string":"Y4 O6\n1.0\n5.358956 -2.914399 0.000000\n5.358956 2.914399 0.000000\n3.773998 0.000000 4.792606\nY O\n4 6\ndirect\n0.641943 0.641943 0.641943 Y\n0.858057 0.858057 0.858057 Y\n0.141943 0.141943 0.141943 Y\n0.358057 0.358057 0.358057 Y\n0.457024 0.750000 0.042976 O\n0.957024 0.542976 0.250000 O\n0.250000 0.957024 0.542976 O\n0.750000 0.042976 0.457024 O\n0.042976 0.457024 0.750000 O\n0.542976 0.250000 0.957024 O\n","nsites":10,"nelements":2,"elements":["Y","O"],"chemical_system":"O-Y","density":5.009462712170952,"density_atomic":0.06679886398933381,"volume":149.70314467618434,"volume_molar":9.015334094546267,"formula_full":"Y4 O6","formula_reduced":"Y2O3","formula_anonymous":"A2B3","energy":-94.74792809,"energy_per_atom":-9.474792809,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.62592809,"band_gap":4.4468,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001072,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.079000Z","spacegroup":167},{"id":"mp-1042977","created_at":"2022-09-04T14:43:36.234762Z","structure_string":"Mg2 Bi4 O10\n1.0\n2.155367 -5.479579 0.000000\n2.155367 5.479579 0.000000\n0.000000 0.000000 10.960753\nMg Bi O\n2 4 10\ndirect\n0.185789 0.814211 0.750000 Mg\n0.814211 0.185789 0.250000 Mg\n0.861250 0.138750 0.570447 Bi\n0.138750 0.861250 0.429553 Bi\n0.138750 0.861250 0.070447 Bi\n0.861250 0.138750 0.929553 Bi\n0.241932 0.758068 0.250000 O\n0.758068 0.241932 0.750000 O\n0.695186 0.304814 0.080522 O\n0.304814 0.695186 0.919478 O\n0.304814 0.695186 0.580522 O\n0.695186 0.304814 0.419478 O\n0.054713 0.945287 0.614806 O\n0.945287 0.054713 0.385194 O\n0.054713 0.945287 0.885194 O\n0.945287 0.054713 0.114806 O\n","nsites":16,"nelements":3,"elements":["Mg","Bi","O"],"chemical_system":"Bi-Mg-O","density":6.699299244996831,"density_atomic":0.06179896107580278,"volume":258.90402882945483,"volume_molar":9.74472815588797,"formula_full":"Mg2 Bi4 O10","formula_reduced":"MgBi2O5","formula_anonymous":"AB2C5","energy":-97.1043468,"energy_per_atom":-6.069021675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.2343468,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.006169,"is_theoretical":true,"updated_at":"2021-11-28T01:36:15.023000Z","spacegroup":63},{"id":"mp-1104493","created_at":"2022-09-04T14:43:36.275428Z","structure_string":"Tb1 Zn12\n1.0\n-4.375329 4.375329 2.702050\n4.375329 -4.375329 2.702050\n4.375329 4.375329 -2.702050\nTb Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.352581 0.352581 Zn\n0.000000 0.647419 0.647419 Zn\n0.647419 0.000000 0.647419 Zn\n0.352581 0.000000 0.352581 Zn\n0.500000 0.281890 0.781890 Zn\n0.500000 0.718110 0.218110 Zn\n0.718110 0.500000 0.218110 Zn\n0.281890 0.500000 0.781890 Zn\n","nsites":13,"nelements":2,"elements":["Tb","Zn"],"chemical_system":"Tb-Zn","density":7.574772847747295,"density_atomic":0.06283021555542785,"volume":206.90681840064036,"volume_molar":9.584784497018571,"formula_full":"Tb1 Zn12","formula_reduced":"TbZn12","formula_anonymous":"AB12","energy":-22.19707243,"energy_per_atom":-1.7074671099999998,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.19707243,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011766,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.684000Z","spacegroup":139},{"id":"mp-1246387","created_at":"2022-09-04T14:43:24.875411Z","structure_string":"Ta16 Fe16 N32\n1.0\n5.764542 0.000000 0.000000\n0.000000 9.843180 0.000000\n0.000000 0.000000 12.940348\nTa Fe N\n16 16 32\ndirect\n0.778344 0.057165 0.290468 Ta\n0.278344 0.442835 0.709532 Ta\n0.221656 0.557165 0.209532 Ta\n0.721656 0.942835 0.790468 Ta\n0.221656 0.942835 0.709532 Ta\n0.721656 0.557165 0.290468 Ta\n0.778344 0.442835 0.790468 Ta\n0.278344 0.057165 0.209532 Ta\n0.858582 0.344534 0.459375 Ta\n0.358582 0.155466 0.540625 Ta\n0.141418 0.844534 0.040625 Ta\n0.641418 0.655466 0.959375 Ta\n0.141418 0.655466 0.540625 Ta\n0.641418 0.844534 0.459375 Ta\n0.858582 0.155466 0.959375 Ta\n0.358582 0.344534 0.040625 Ta\n0.183415 0.951875 0.422756 Fe\n0.683415 0.548125 0.577244 Fe\n0.816585 0.451875 0.077244 Fe\n0.316585 0.048125 0.922756 Fe\n0.816585 0.048125 0.577244 Fe\n0.316585 0.451875 0.422756 Fe\n0.183415 0.548125 0.922756 Fe\n0.683415 0.951875 0.077244 Fe\n0.099087 0.281122 0.296509 Fe\n0.599087 0.218878 0.703491 Fe\n0.900913 0.781122 0.203491 Fe\n0.400913 0.718878 0.796509 Fe\n0.900913 0.718878 0.703491 Fe\n0.400913 0.781122 0.296509 Fe\n0.099087 0.218878 0.796509 Fe\n0.599087 0.281122 0.203491 Fe\n0.199779 0.276212 0.436878 N\n0.699779 0.223788 0.563122 N\n0.800221 0.776212 0.063122 N\n0.300221 0.723788 0.936878 N\n0.800221 0.723788 0.563122 N\n0.300221 0.776212 0.436878 N\n0.199779 0.223788 0.936878 N\n0.699779 0.276212 0.063122 N\n0.633578 0.502137 0.434951 N\n0.133578 0.997863 0.565049 N\n0.366422 0.002137 0.065049 N\n0.866422 0.497863 0.934951 N\n0.366422 0.497863 0.565049 N\n0.866422 0.002137 0.434951 N\n0.633578 0.997863 0.934951 N\n0.133578 0.502137 0.065049 N\n0.771545 0.258654 0.325686 N\n0.271545 0.241346 0.674314 N\n0.228455 0.758654 0.174314 N\n0.728455 0.741346 0.825686 N\n0.228455 0.741346 0.674314 N\n0.728455 0.758654 0.325686 N\n0.771545 0.241346 0.825686 N\n0.271545 0.258654 0.174314 N\n0.552890 0.485697 0.163095 N\n0.052890 0.014303 0.836905 N\n0.447110 0.985697 0.336905 N\n0.947110 0.514303 0.663095 N\n0.447110 0.514303 0.836905 N\n0.947110 0.985697 0.163095 N\n0.552890 0.014303 0.663095 N\n0.052890 0.485697 0.336905 N\n","nsites":64,"nelements":3,"elements":["Ta","Fe","N"],"chemical_system":"Fe-N-Ta","density":9.581889758277807,"density_atomic":0.0871633239077146,"volume":734.2537793506006,"volume_molar":6.909030645017654,"formula_full":"Ta16 Fe16 N32","formula_reduced":"TaFeN2","formula_anonymous":"ABC2","energy":-626.36117962,"energy_per_atom":-9.7868934315625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-614.80917962,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0439749,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.566000Z","spacegroup":61}]}