{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12177","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12175","results":[{"id":"mp-758093","created_at":"2022-09-04T14:43:10.531148Z","structure_string":"Li4 Mn3 Co3 Sb2 O16\n1.0\n-2.940438 5.094338 -0.000303\n-0.141330 -0.082197 9.744138\n5.960144 0.045784 -0.087140\nLi Mn Co Sb O\n4 3 3 2 16\ndirect\n0.659232 0.902759 0.318383 Li\n0.004774 0.989399 0.009490 Li\n0.010300 0.488860 0.020573 Li\n0.333371 0.404309 0.666826 Li\n0.829857 0.208035 0.659764 Mn\n0.663995 0.713192 0.833905 Mn\n0.169947 0.713183 0.833911 Mn\n0.829970 0.218016 0.171109 Co\n0.340959 0.218035 0.170982 Co\n0.172312 0.715493 0.344583 Co\n0.670357 0.488551 0.340764 Sb\n0.325860 0.985348 0.651616 Sb\n0.517665 0.348335 0.035104 O\n0.664540 0.112853 0.328882 O\n0.997335 0.298504 0.994818 O\n0.006140 0.800350 0.012238 O\n0.165979 0.096905 0.331915 O\n0.843479 0.591517 0.687026 O\n0.330856 0.617696 0.661682 O\n0.476397 0.846058 0.952679 O\n0.847077 0.594948 0.184492 O\n0.337425 0.594960 0.184423 O\n0.965622 0.348506 0.478530 O\n0.512510 0.348513 0.478207 O\n0.466091 0.843412 0.492558 O\n0.026551 0.843411 0.492654 O\n0.667572 0.088325 0.831332 O\n0.164126 0.088366 0.831552 O\n","nsites":28,"nelements":5,"elements":["Li","Mn","Co","Sb","O"],"chemical_system":"Co-Li-Mn-O-Sb","density":4.856533399868331,"density_atomic":0.09424785057403637,"volume":297.0890034038984,"volume_molar":6.389684988379983,"formula_full":"Li4 Mn3 Co3 Sb2 O16","formula_reduced":"Li4Mn3Co3(SbO8)2","formula_anonymous":"A2B3C3D4E16","energy":-196.8820359,"energy_per_atom":-7.031501282142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.9720359,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9991843,"is_theoretical":true,"updated_at":"2021-11-28T01:35:58.336000Z","spacegroup":8},{"id":"mp-1198506","created_at":"2022-09-04T14:43:11.974579Z","structure_string":"Cu16 H72 C24 S12 I16\n1.0\n6.625252 -14.959728 0.000000\n6.625252 14.959728 0.000000\n0.000000 0.000000 11.100073\nCu H C S I\n16 72 24 12 16\ndirect\n0.423933 0.576067 0.882315 Cu\n0.576067 0.423933 0.117685 Cu\n0.076067 0.923933 0.382315 Cu\n0.923933 0.076067 0.617685 Cu\n0.432140 0.567860 0.140793 Cu\n0.567860 0.432140 0.859207 Cu\n0.067860 0.932140 0.640793 Cu\n0.932140 0.067860 0.359207 Cu\n0.250914 0.539964 0.163996 Cu\n0.539964 0.250914 0.836004 Cu\n0.039964 0.750914 0.663996 Cu\n0.750914 0.039964 0.336004 Cu\n0.749086 0.460036 0.836004 Cu\n0.460036 0.749086 0.163996 Cu\n0.960036 0.249086 0.336004 Cu\n0.249086 0.960036 0.663996 Cu\n0.623282 0.580517 0.624505 H\n0.580517 0.623282 0.375495 H\n0.080517 0.123282 0.124505 H\n0.123282 0.080517 0.875495 H\n0.376718 0.419483 0.375495 H\n0.419483 0.376718 0.624505 H\n0.919483 0.876718 0.875495 H\n0.876718 0.919483 0.124505 H\n0.663537 0.681559 0.734857 H\n0.681559 0.663537 0.265143 H\n0.181559 0.163537 0.234857 H\n0.163537 0.181559 0.765143 H\n0.336463 0.318441 0.265143 H\n0.318441 0.336463 0.734857 H\n0.818441 0.836463 0.765143 H\n0.836463 0.818441 0.234857 H\n0.557354 0.635256 0.628638 H\n0.635256 0.557354 0.371362 H\n0.135256 0.057354 0.128638 H\n0.057354 0.135256 0.871362 H\n0.442646 0.364744 0.371362 H\n0.364744 0.442646 0.628638 H\n0.864744 0.942646 0.871362 H\n0.942646 0.864744 0.128638 H\n0.404112 0.777101 0.656431 H\n0.777101 0.404112 0.343569 H\n0.277101 0.904112 0.156431 H\n0.904112 0.277101 0.843569 H\n0.595888 0.222899 0.343569 H\n0.222899 0.595888 0.656431 H\n0.722899 0.095888 0.843569 H\n0.095888 0.722899 0.156431 H\n0.530177 0.813848 0.701478 H\n0.813848 0.530177 0.298522 H\n0.313848 0.030177 0.201478 H\n0.030177 0.313848 0.798522 H\n0.469823 0.186152 0.298522 H\n0.186152 0.469823 0.701478 H\n0.686152 0.969823 0.798522 H\n0.969823 0.686152 0.201478 H\n0.435037 0.785875 0.814279 H\n0.785875 0.435037 0.185721 H\n0.285875 0.935037 0.314279 H\n0.935037 0.285875 0.685721 H\n0.564963 0.214125 0.185721 H\n0.214125 0.564963 0.814279 H\n0.714125 0.064963 0.685721 H\n0.064963 0.714125 0.314279 H\n0.902962 0.367650 0.181692 H\n0.367650 0.902962 0.818308 H\n0.867650 0.402962 0.681692 H\n0.402962 0.867650 0.318308 H\n0.097038 0.632350 0.818308 H\n0.632350 0.097038 0.181692 H\n0.132350 0.597038 0.318308 H\n0.597038 0.132350 0.681692 H\n0.980895 0.373734 0.062943 H\n0.373734 0.980895 0.937057 H\n0.873734 0.480895 0.562943 H\n0.480895 0.873734 0.437057 H\n0.019105 0.626266 0.937057 H\n0.626266 0.019105 0.062943 H\n0.126266 0.519105 0.437057 H\n0.519105 0.126266 0.562943 H\n0.021527 0.499461 0.118404 H\n0.499461 0.021527 0.881596 H\n0.999461 0.521527 0.618404 H\n0.521528 0.999461 0.381596 H\n0.978473 0.500539 0.881596 H\n0.500539 0.978473 0.118404 H\n0.000539 0.478473 0.381596 H\n0.478473 0.000539 0.618404 H\n0.594870 0.611587 0.681912 C\n0.611587 0.594870 0.318088 C\n0.111587 0.094870 0.181912 C\n0.094870 0.111587 0.818088 C\n0.405130 0.388413 0.318088 C\n0.388413 0.405130 0.681912 C\n0.888413 0.905130 0.818088 C\n0.905130 0.888413 0.181912 C\n0.443245 0.764530 0.724358 C\n0.764530 0.443245 0.275642 C\n0.264530 0.943245 0.224358 C\n0.943245 0.264530 0.775642 C\n0.556755 0.235470 0.275642 C\n0.235470 0.556755 0.724358 C\n0.735470 0.056755 0.775642 C\n0.056755 0.735470 0.224358 C\n0.985128 0.415968 0.142073 C\n0.415968 0.985128 0.857927 C\n0.915968 0.485128 0.642073 C\n0.485128 0.915968 0.357927 C\n0.014872 0.584032 0.857927 C\n0.584032 0.014872 0.142073 C\n0.084032 0.514872 0.357927 C\n0.514872 0.084032 0.642073 C\n0.494694 0.505306 0.788267 S\n0.505306 0.494694 0.211733 S\n0.005306 0.994694 0.288267 S\n0.994694 0.005306 0.711733 S\n0.378308 0.621692 0.718261 S\n0.621692 0.378308 0.281739 S\n0.121692 0.878308 0.218261 S\n0.878308 0.121692 0.781739 S\n0.074265 0.425735 0.250000 S\n0.425735 0.074265 0.750000 S\n0.925735 0.574265 0.750000 S\n0.574265 0.925735 0.250000 S\n0.251524 0.415954 0.011120 I\n0.415954 0.251524 0.988880 I\n0.915954 0.751524 0.511120 I\n0.751524 0.915954 0.488880 I\n0.748476 0.584046 0.988880 I\n0.584046 0.748476 0.011120 I\n0.084046 0.248476 0.488880 I\n0.248476 0.084046 0.511120 I\n0.386527 0.613473 0.352530 I\n0.613473 0.386527 0.647470 I\n0.113473 0.886527 0.852530 I\n0.886527 0.113473 0.147470 I\n0.290485 0.709515 0.061250 I\n0.709515 0.290485 0.938750 I\n0.209515 0.790485 0.561250 I\n0.790485 0.209515 0.438750 I\n","nsites":140,"nelements":5,"elements":["Cu","H","C","S","I"],"chemical_system":"C-Cu-H-I-S","density":2.862390897619902,"density_atomic":0.06362768260362091,"volume":2200.3001566496296,"volume_molar":9.4646551839958,"formula_full":"Cu16 H72 C24 S12 I16","formula_reduced":"Cu4H18C6S3I4","formula_anonymous":"A3B4C4D6E18","energy":-643.07253903,"energy_per_atom":-4.5933752787857145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-630.97253903,"band_gap":2.6151,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.5659821,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.537000Z","spacegroup":64},{"id":"mp-1205553","created_at":"2022-09-04T14:43:12.935974Z","structure_string":"Sr2 Lu1 Ta1 O6\n1.0\n0.000000 4.158665 4.158665\n4.158665 0.000000 4.158665\n4.158665 4.158665 0.000000\nSr Lu Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Ta\n0.760062 0.239938 0.239938 O\n0.239938 0.760062 0.760062 O\n0.239938 0.760062 0.239938 O\n0.760062 0.239938 0.760062 O\n0.239938 0.239938 0.760062 O\n0.760062 0.760062 0.239938 O\n","nsites":10,"nelements":4,"elements":["Sr","Lu","Ta","O"],"chemical_system":"Lu-O-Sr-Ta","density":7.239850576153869,"density_atomic":0.06951974851431814,"volume":143.84401862357745,"volume_molar":8.66248927635245,"formula_full":"Sr2 Lu1 Ta1 O6","formula_reduced":"Sr2LuTaO6","formula_anonymous":"ABC2D6","energy":-85.48943347,"energy_per_atom":-8.548943347,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.36743347,"band_gap":3.4874,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":6e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:36:09.022000Z","spacegroup":225},{"id":"mp-1198457","created_at":"2022-09-04T14:43:12.532071Z","structure_string":"K8 U4 Mo8 O44\n1.0\n8.109116 0.000000 0.000000\n0.000000 11.046436 0.000000\n-2.206024 0.000000 13.496606\nK U Mo O\n8 4 8 44\ndirect\n0.241179 0.579153 0.372977 K\n0.758821 0.079153 0.127023 K\n0.758821 0.420847 0.627023 K\n0.241179 0.920847 0.872977 K\n0.933281 0.828604 0.593554 K\n0.066719 0.328604 0.906446 K\n0.066719 0.171396 0.406446 K\n0.933281 0.671396 0.093554 K\n0.473287 0.758669 0.645354 U\n0.526713 0.258669 0.854646 U\n0.526713 0.241331 0.354646 U\n0.473287 0.741331 0.145354 U\n0.512083 0.898048 0.406724 Mo\n0.487917 0.398048 0.093276 Mo\n0.487917 0.101952 0.593276 Mo\n0.512083 0.601952 0.906724 Mo\n0.762625 0.543880 0.357129 Mo\n0.237375 0.043880 0.142871 Mo\n0.237375 0.456120 0.642871 Mo\n0.762625 0.956120 0.857129 Mo\n0.427839 0.054019 0.416237 O\n0.572161 0.554019 0.083763 O\n0.572161 0.945981 0.583763 O\n0.427839 0.445981 0.916237 O\n0.424951 0.773387 0.470784 O\n0.575049 0.273387 0.029216 O\n0.575049 0.226613 0.529216 O\n0.424951 0.726613 0.970784 O\n0.274810 0.832699 0.657116 O\n0.725190 0.332699 0.842884 O\n0.725190 0.167301 0.342884 O\n0.274810 0.667301 0.157116 O\n0.671752 0.415895 0.416437 O\n0.328248 0.915895 0.083563 O\n0.328248 0.584105 0.583563 O\n0.671752 0.084105 0.916437 O\n0.673727 0.684817 0.638050 O\n0.326273 0.184817 0.861950 O\n0.326273 0.315183 0.361950 O\n0.673727 0.815183 0.138050 O\n0.437264 0.864100 0.278052 O\n0.562736 0.364100 0.221948 O\n0.562736 0.135900 0.721948 O\n0.437264 0.635900 0.778052 O\n0.869710 0.630922 0.454917 O\n0.130290 0.130922 0.045083 O\n0.130290 0.369078 0.545083 O\n0.869710 0.869078 0.954917 O\n0.597415 0.635904 0.285571 O\n0.402585 0.135904 0.214429 O\n0.402585 0.364096 0.714429 O\n0.597415 0.864096 0.785571 O\n0.729058 0.896175 0.419705 O\n0.270942 0.396175 0.080295 O\n0.270942 0.103825 0.580295 O\n0.729058 0.603825 0.919705 O\n0.914197 0.499585 0.283459 O\n0.085803 0.999585 0.216541 O\n0.085803 0.500415 0.716541 O\n0.914197 0.000415 0.783459 O\n0.977817 0.294793 0.191443 O\n0.022183 0.794793 0.308557 O\n0.022183 0.705207 0.808557 O\n0.977817 0.205207 0.691443 O\n","nsites":64,"nelements":4,"elements":["K","U","Mo","O"],"chemical_system":"K-Mo-O-U","density":3.7584408833936127,"density_atomic":0.05293704688582383,"volume":1208.9831935286657,"volume_molar":11.376042137349916,"formula_full":"K8 U4 Mo8 O44","formula_reduced":"K2UMo2O11","formula_anonymous":"AB2C2D11","energy":-502.47234889,"energy_per_atom":-7.85113045140625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-446.62834889,"band_gap":0.688,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.1747205,"is_theoretical":false,"updated_at":"2021-11-28T01:36:05.740000Z","spacegroup":14},{"id":"mp-1112130","created_at":"2022-09-04T14:43:12.230437Z","structure_string":"Cs2 Rb1 Dy1 Cl6\n1.0\n0.000000 5.783499 5.783499\n5.783499 0.000000 5.783499\n5.783499 5.783499 0.000000\nCs Rb Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.771675 0.228325 0.228325 Cl\n0.228325 0.228325 0.771675 Cl\n0.228325 0.771675 0.771675 Cl\n0.228325 0.771675 0.228325 Cl\n0.771675 0.228325 0.771675 Cl\n0.771675 0.771675 0.228325 Cl\n","nsites":10,"nelements":4,"elements":["Cs","Rb","Dy","Cl"],"chemical_system":"Cl-Cs-Dy-Rb","density":3.118033346358375,"density_atomic":0.025846277917597044,"volume":386.9029046225512,"volume_molar":23.299837520898578,"formula_full":"Cs2 Rb1 Dy1 Cl6","formula_reduced":"Cs2RbDyCl6","formula_anonymous":"ABC2D6","energy":-43.51542972,"energy_per_atom":-4.351542972,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.83142972,"band_gap":5.059200000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000483,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.131000Z","spacegroup":225},{"id":"mp-1097362","created_at":"2022-09-04T14:43:10.539401Z","structure_string":"Y2 Al1 Cd1\n1.0\n-6.127755 6.282223 8.908956\n6.127755 -6.282223 8.908956\n6.127755 6.282223 -8.908956\nY Al Cd\n2 1 1\ndirect\n0.000000 0.236779 0.236779 Y\n0.000000 0.763221 0.763221 Y\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cd\n","nsites":4,"nelements":3,"elements":["Y","Al","Cd"],"chemical_system":"Al-Cd-Y","density":0.38396048582350745,"density_atomic":0.002915804786104413,"volume":1371.8339509772527,"volume_molar":206.53442880329888,"formula_full":"Y2 Al1 Cd1","formula_reduced":"Y2AlCd","formula_anonymous":"ABC2","energy":-8.79656368,"energy_per_atom":-2.19914092,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.79656368,"band_gap":0.1453999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.9984639,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.017000Z","spacegroup":71},{"id":"mp-1111424","created_at":"2022-09-04T14:43:16.674880Z","structure_string":"K3 La1 Cl6\n1.0\n0.000000 5.756193 5.756193\n5.756193 0.000000 5.756193\n5.756193 5.756193 0.000000\nK La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 La\n0.759809 0.240191 0.240191 Cl\n0.240191 0.240191 0.759809 Cl\n0.240191 0.759809 0.759809 Cl\n0.240191 0.759809 0.240191 Cl\n0.759809 0.240191 0.759809 Cl\n0.759809 0.759809 0.240191 Cl\n","nsites":10,"nelements":3,"elements":["K","La","Cl"],"chemical_system":"Cl-K-La","density":2.0413163187449856,"density_atomic":0.026215851196905678,"volume":381.44861003713373,"volume_molar":22.97137222349968,"formula_full":"K3 La1 Cl6","formula_reduced":"K3LaCl6","formula_anonymous":"AB3C6","energy":-43.6310906,"energy_per_atom":-4.36310906,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.9470906,"band_gap":4.5674,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0028566,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.792000Z","spacegroup":225},{"id":"mp-775948","created_at":"2022-09-04T14:43:13.287228Z","structure_string":"Li2 V2 P4 H2 O16\n1.0\n4.860699 0.000000 0.000000\n2.005270 7.199517 0.000000\n0.009197 0.016846 7.992320\nLi V P H O\n2 2 4 2 16\ndirect\n0.396838 0.148896 0.869492 Li\n0.907676 0.647152 0.632557 Li\n0.491644 0.001685 0.490913 V\n0.989192 0.507496 0.010210 V\n0.135120 0.732594 0.349241 P\n0.368539 0.768648 0.847690 P\n0.627784 0.238343 0.155501 P\n0.870219 0.263885 0.654486 P\n0.513559 0.494990 0.504238 H\n0.964771 0.010436 0.010042 H\n0.132910 0.142997 0.555392 O\n0.045100 0.682922 0.174842 O\n0.157464 0.646260 0.829529 O\n0.260745 0.560343 0.455789 O\n0.359587 0.344703 0.052165 O\n0.541355 0.184151 0.328252 O\n0.239346 0.948825 0.940181 O\n0.331023 0.863827 0.328859 O\n0.653177 0.146949 0.673459 O\n0.747989 0.060725 0.048187 O\n0.489119 0.809374 0.676652 O\n0.634281 0.645706 0.946449 O\n0.742024 0.446669 0.559734 O\n0.832260 0.362157 0.171941 O\n0.986988 0.312590 0.822892 O\n0.861477 0.843814 0.449155 O\n","nsites":26,"nelements":5,"elements":["Li","V","P","H","O"],"chemical_system":"H-Li-O-P-V","density":2.9546932583102463,"density_atomic":0.09296048786893756,"volume":279.6887214776313,"volume_molar":6.4781724989335805,"formula_full":"Li2 V2 P4 H2 O16","formula_reduced":"LiVP2HO8","formula_anonymous":"ABCD2E8","energy":-194.13447501,"energy_per_atom":-7.466710577307692,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.74247501,"band_gap":1.079,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.424000Z","spacegroup":1},{"id":"mp-1212814","created_at":"2022-09-04T14:43:16.681608Z","structure_string":"Fe3 N1 F9\n1.0\n3.762889 -6.517514 0.000000\n3.762889 6.517514 0.000000\n0.000000 0.000000 3.905814\nFe N F\n3 1 9\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n0.208908 0.417816 0.500000 F\n0.791092 0.582184 0.500000 F\n0.582184 0.791092 0.500000 F\n0.417816 0.208908 0.500000 F\n0.208908 0.791092 0.500000 F\n0.791092 0.208908 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.000000 F\n","nsites":13,"nelements":3,"elements":["Fe","N","F"],"chemical_system":"F-Fe-N","density":3.055603185423041,"density_atomic":0.06785758802250717,"volume":191.57769055522763,"volume_molar":8.874675530763872,"formula_full":"Fe3 N1 F9","formula_reduced":"Fe3NF9","formula_anonymous":"AB3C9","energy":-77.29542947,"energy_per_atom":-5.945802266923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-66.36942947,"band_gap":1.6916,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9980316,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.309000Z","spacegroup":191},{"id":"mp-1227438","created_at":"2022-09-04T14:43:10.563685Z","structure_string":"Bi4 Te3 Se3\n1.0\n20.707749 -2.152468 0.000000\n20.707749 2.152468 0.000000\n20.484011 0.000000 3.721465\nBi Te Se\n4 3 3\ndirect\n0.198561 0.198561 0.198561 Bi\n0.696249 0.696249 0.696249 Bi\n0.302128 0.302128 0.302128 Bi\n0.804811 0.804811 0.804811 Bi\n0.391874 0.391874 0.391874 Te\n0.606526 0.606526 0.606526 Te\n0.109120 0.109120 0.109120 Te\n0.999408 0.999408 0.999408 Se\n0.501769 0.501769 0.501769 Se\n0.889556 0.889556 0.889556 Se\n","nsites":10,"nelements":3,"elements":["Bi","Te","Se"],"chemical_system":"Bi-Se-Te","density":7.285814191713008,"density_atomic":0.030142999725243525,"volume":331.75198524204643,"volume_molar":19.978571525370462,"formula_full":"Bi4 Te3 Se3","formula_reduced":"Bi4(TeSe)3","formula_anonymous":"A3B3C4","energy":-41.34821852,"energy_per_atom":-4.134821852,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.66621852,"band_gap":0.3925,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.3e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.334000Z","spacegroup":160},{"id":"mp-1246994","created_at":"2022-09-04T14:43:11.890676Z","structure_string":"Zr4 Cr4 Ag4 S16\n1.0\n7.437443 0.051589 0.022070\n0.051589 7.437443 0.022070\n0.036920 0.036920 10.536334\nZr Cr Ag S\n4 4 4 16\ndirect\n0.001529 0.239409 0.622984 Zr\n0.739409 0.001529 0.372984 Zr\n0.501529 0.739409 0.122984 Zr\n0.239409 0.501529 0.872984 Zr\n0.003012 0.749455 0.624042 Cr\n0.749455 0.503012 0.874042 Cr\n0.249455 0.003012 0.374042 Cr\n0.503012 0.249455 0.124042 Cr\n0.011792 0.996329 0.004412 Ag\n0.511792 0.496329 0.504412 Ag\n0.496329 0.011792 0.754412 Ag\n0.996329 0.511792 0.254412 Ag\n0.005034 0.226259 0.380593 S\n0.772043 0.986446 0.617761 S\n0.013348 0.778522 0.392975 S\n0.732419 0.484401 0.107233 S\n0.486446 0.772043 0.367761 S\n0.278522 0.013348 0.142975 S\n0.484401 0.232419 0.357233 S\n0.726259 0.005034 0.130593 S\n0.505034 0.726259 0.880593 S\n0.272043 0.486446 0.117761 S\n0.513348 0.278522 0.892975 S\n0.232419 0.984401 0.607233 S\n0.986446 0.272043 0.867761 S\n0.778522 0.513348 0.642975 S\n0.984401 0.732419 0.857233 S\n0.226259 0.505034 0.630593 S\n","nsites":28,"nelements":4,"elements":["Zr","Cr","Ag","S"],"chemical_system":"Ag-Cr-S-Zr","density":4.32354781656251,"density_atomic":0.04804531740368825,"volume":582.7831204597381,"volume_molar":12.53429279985921,"formula_full":"Zr4 Cr4 Ag4 S16","formula_reduced":"ZrCrAgS4","formula_anonymous":"ABCD4","energy":-183.98824288,"energy_per_atom":-6.571008674285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.94024288,"band_gap":0.4681999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9989892,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.823000Z","spacegroup":46},{"id":"mp-849623","created_at":"2022-09-04T14:43:16.990178Z","structure_string":"Li16 Fe8 P16 O56\n1.0\n9.877671 0.000000 0.000000\n0.000000 9.944241 0.000000\n0.000000 2.348566 10.981704\nLi Fe P O\n16 8 16 56\ndirect\n0.720704 0.111061 0.553534 Li\n0.423894 0.168028 0.456125 Li\n0.106930 0.085981 0.971957 Li\n0.909778 0.344197 0.042672 Li\n0.409778 0.155803 0.957328 Li\n0.606930 0.414019 0.028043 Li\n0.923894 0.331972 0.543875 Li\n0.220704 0.388939 0.446466 Li\n0.779296 0.611061 0.553534 Li\n0.076106 0.668028 0.456125 Li\n0.393070 0.585981 0.971957 Li\n0.590222 0.844197 0.042672 Li\n0.090222 0.655803 0.957328 Li\n0.893070 0.914019 0.028043 Li\n0.576106 0.831972 0.543875 Li\n0.279296 0.888939 0.446466 Li\n0.924340 0.200882 0.324061 Fe\n0.211910 0.253746 0.178560 Fe\n0.711910 0.246254 0.821440 Fe\n0.424340 0.299118 0.675939 Fe\n0.575660 0.700882 0.324061 Fe\n0.288090 0.753746 0.178560 Fe\n0.788090 0.746254 0.821440 Fe\n0.075660 0.799118 0.675939 Fe\n0.453301 0.026087 0.238649 P\n0.704269 0.119262 0.108041 P\n0.931510 0.059010 0.756754 P\n0.150158 0.122772 0.572718 P\n0.650158 0.377228 0.427282 P\n0.431510 0.440990 0.243246 P\n0.046699 0.526087 0.238649 P\n0.204269 0.380738 0.891959 P\n0.795731 0.619262 0.108041 P\n0.953301 0.473913 0.761351 P\n0.568490 0.559010 0.756754 P\n0.349842 0.622772 0.572718 P\n0.849842 0.877228 0.427282 P\n0.068490 0.940990 0.243246 P\n0.295731 0.880738 0.891959 P\n0.546699 0.973913 0.761351 P\n0.414966 0.023012 0.370271 O\n0.839624 0.024042 0.447691 O\n0.087249 0.086208 0.269838 O\n0.363474 0.118747 0.143959 O\n0.601872 0.096021 0.224092 O\n0.829008 0.183604 0.154170 O\n0.634298 0.222757 0.001463 O\n0.275910 0.018913 0.925260 O\n0.078870 0.113060 0.704509 O\n0.935050 0.063287 0.889882 O\n0.533639 0.120490 0.789564 O\n0.289093 0.188678 0.582705 O\n0.825849 0.163844 0.688701 O\n0.062959 0.223241 0.480842 O\n0.562959 0.276759 0.519158 O\n0.325849 0.336156 0.311299 O\n0.789093 0.311322 0.417295 O\n0.033639 0.379510 0.210436 O\n0.578870 0.386940 0.295491 O\n0.435050 0.436713 0.110118 O\n0.775910 0.481087 0.074740 O\n0.134298 0.277243 0.998537 O\n0.329008 0.316396 0.845830 O\n0.101872 0.403979 0.775908 O\n0.587249 0.413792 0.730162 O\n0.863474 0.381253 0.856041 O\n0.085034 0.523012 0.370271 O\n0.339624 0.475958 0.552309 O\n0.660376 0.524042 0.447691 O\n0.914966 0.476988 0.629729 O\n0.136526 0.618747 0.143959 O\n0.412751 0.586208 0.269838 O\n0.898128 0.596021 0.224092 O\n0.670992 0.683604 0.154170 O\n0.865702 0.722757 0.001463 O\n0.224090 0.518913 0.925260 O\n0.564950 0.563287 0.889882 O\n0.421130 0.613060 0.704509 O\n0.966361 0.620490 0.789564 O\n0.210907 0.688678 0.582705 O\n0.674151 0.663844 0.688701 O\n0.437041 0.723241 0.480842 O\n0.937041 0.776759 0.519158 O\n0.174151 0.836156 0.311299 O\n0.710907 0.811322 0.417295 O\n0.466361 0.879510 0.210436 O\n0.064950 0.936713 0.110118 O\n0.921130 0.886940 0.295491 O\n0.724090 0.981087 0.074740 O\n0.365702 0.777243 0.998537 O\n0.170992 0.816396 0.845830 O\n0.398128 0.903979 0.775908 O\n0.636526 0.881253 0.856041 O\n0.912751 0.913792 0.730162 O\n0.160376 0.975958 0.552309 O\n0.585034 0.976988 0.629729 O\n","nsites":96,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":3.000860409258465,"density_atomic":0.08899698656079683,"volume":1078.6882085543332,"volume_molar":6.766679404235865,"formula_full":"Li16 Fe8 P16 O56","formula_reduced":"Li2FeP2O7","formula_anonymous":"AB2C2D7","energy":-709.70150673,"energy_per_atom":-7.3927240284375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-653.18150673,"band_gap":3.9852,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":32.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:36:01.275000Z","spacegroup":14}]}