{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10189","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10187","results":[{"id":"mp-1226957","created_at":"2022-09-04T14:40:10.724151Z","structure_string":"Cd3 In1 Au12\n1.0\n2.977327 -5.156882 0.000000\n2.977327 5.156882 0.000000\n0.000000 0.000000 9.777289\nCd In Au\n3 1 12\ndirect\n0.333333 0.666667 0.000000 Cd\n0.000000 0.000000 0.750452 Cd\n0.000000 0.000000 0.249548 Cd\n0.666667 0.333333 0.500000 In\n0.166823 0.833177 0.500000 Au\n0.166823 0.333646 0.500000 Au\n0.666354 0.833177 0.500000 Au\n0.833056 0.166944 0.000000 Au\n0.833056 0.666112 0.000000 Au\n0.333888 0.166944 0.000000 Au\n0.000151 0.500075 0.750533 Au\n0.499925 0.500075 0.750533 Au\n0.499925 0.999849 0.750533 Au\n0.000151 0.500075 0.249467 Au\n0.499925 0.500075 0.249467 Au\n0.499925 0.999849 0.249467 Au\n","nsites":16,"nelements":3,"elements":["Cd","In","Au"],"chemical_system":"Au-Cd-In","density":15.572758971082466,"density_atomic":0.053291482851436575,"volume":300.2355938303317,"volume_molar":11.300381295052782,"formula_full":"Cd3 In1 Au12","formula_reduced":"Cd3InAu12","formula_anonymous":"AB3C12","energy":-46.84206589,"energy_per_atom":-2.927629118125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.84206589,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.005304,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.933000Z","spacegroup":187},{"id":"mp-1227533","created_at":"2022-09-04T14:40:10.647305Z","structure_string":"Be20 Ru6\n1.0\n-4.212888 4.229516 -4.229516\n3.948094 -4.128691 -3.859783\n-3.948094 -3.859783 -4.128691\nBe Ru\n20 6\ndirect\n0.775536 0.739018 0.260982 Be\n0.194871 0.005842 0.994158 Be\n0.012908 0.238612 0.988529 Be\n0.012908 0.011471 0.761388 Be\n0.037791 0.664156 0.335844 Be\n0.337201 0.341104 0.002598 Be\n0.337201 0.997402 0.658896 Be\n0.009040 0.356396 0.643604 Be\n0.356977 0.658813 0.341187 Be\n0.633147 0.650793 0.662613 Be\n0.633147 0.337387 0.349207 Be\n0.621804 0.278859 0.721141 Be\n0.352210 0.731555 0.983332 Be\n0.352210 0.016668 0.268445 Be\n0.998832 0.342730 0.285521 Be\n0.729612 0.343246 0.999490 Be\n0.283593 0.646668 0.707671 Be\n0.998832 0.714479 0.657270 Be\n0.283593 0.292329 0.353332 Be\n0.729612 0.000510 0.656754 Be\n0.370959 0.377260 0.622740 Ru\n0.663469 0.013342 0.986658 Ru\n0.005149 0.639014 0.009266 Ru\n0.005149 0.990734 0.360986 Ru\n0.632124 0.625417 0.013805 Ru\n0.632124 0.986195 0.374583 Ru\n","nsites":26,"nelements":2,"elements":["Be","Ru"],"chemical_system":"Be-Ru","density":5.068200587660523,"density_atomic":0.10087625901753924,"volume":257.7415167178177,"volume_molar":5.96982958988689,"formula_full":"Be20 Ru6","formula_reduced":"Be10Ru3","formula_anonymous":"A3B10","energy":-134.54009329,"energy_per_atom":-5.174618972692307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-134.54009329,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003921,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.196000Z","spacegroup":8},{"id":"mp-1361141","created_at":"2022-09-04T14:40:10.649467Z","structure_string":"K2 Al1 Mo3 P8 O28\n1.0\n7.682217 0.000000 0.000000\n-1.619706 9.193862 0.000000\n-2.234016 -5.032269 8.041833\nK Al Mo P O\n2 1 3 8 28\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 Al\n0.248221 0.998208 0.752445 Mo\n0.751779 0.001792 0.247555 Mo\n0.500000 0.500000 0.000000 Mo\n0.413975 0.195553 0.343594 P\n0.919040 0.202282 0.834516 P\n0.586025 0.804447 0.656406 P\n0.080960 0.797718 0.165484 P\n0.570295 0.256971 0.813078 P\n0.056858 0.255723 0.328235 P\n0.429705 0.743029 0.186922 P\n0.943142 0.744277 0.671765 P\n0.388236 0.189868 0.508385 O\n0.891864 0.194682 0.001413 O\n0.611764 0.810132 0.491615 O\n0.108136 0.805318 0.998587 O\n0.387477 0.159678 0.817439 O\n0.881723 0.155782 0.326102 O\n0.612523 0.840322 0.182561 O\n0.118277 0.844218 0.673898 O\n0.801570 0.598358 0.849807 O\n0.283692 0.595140 0.356607 O\n0.198430 0.401642 0.150193 O\n0.716308 0.404860 0.643393 O\n0.191764 0.145109 0.358313 O\n0.694077 0.141724 0.855771 O\n0.808236 0.854891 0.641687 O\n0.305923 0.858276 0.144229 O\n0.499249 0.071142 0.304592 O\n0.003570 0.074459 0.802228 O\n0.500751 0.928858 0.695408 O\n0.996430 0.925541 0.197772 O\n0.538010 0.374160 0.206068 O\n0.034067 0.378595 0.693913 O\n0.461990 0.625840 0.793932 O\n0.965933 0.621405 0.306087 O\n0.495707 0.305039 0.955108 O\n0.993377 0.316057 0.457401 O\n0.504293 0.694961 0.044892 O\n0.006623 0.683943 0.542599 O\n","nsites":42,"nelements":5,"elements":["K","Al","Mo","P","O"],"chemical_system":"Al-K-Mo-O-P","density":3.183070180985466,"density_atomic":0.07394514911073471,"volume":567.9885767368452,"volume_molar":8.144064664717483,"formula_full":"K2 Al1 Mo3 P8 O28","formula_reduced":"K2AlMo3(P2O7)4","formula_anonymous":"AB2C3D8E28","energy":-132.09983265,"energy_per_atom":-3.1452341107142856,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-117.98583265,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.0478036,"is_theoretical":true,"updated_at":"2021-11-28T01:34:47.268000Z","spacegroup":2},{"id":"mp-776439","created_at":"2022-09-04T14:40:10.655335Z","structure_string":"Sm4 Tm4 O12\n1.0\n5.731255 0.000000 0.000000\n0.000000 5.992965 0.000000\n0.000000 0.000000 8.403303\nSm Tm O\n4 4 12\ndirect\n0.983154 0.052664 0.250000 Sm\n0.483154 0.447336 0.750000 Sm\n0.516846 0.552664 0.250000 Sm\n0.016846 0.947336 0.750000 Sm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.635267 0.066957 0.750000 O\n0.187225 0.190268 0.571919 O\n0.187225 0.190268 0.928081 O\n0.687225 0.309732 0.428081 O\n0.687225 0.309732 0.071919 O\n0.135267 0.433043 0.250000 O\n0.864733 0.566957 0.750000 O\n0.312775 0.690268 0.928081 O\n0.312775 0.690268 0.571919 O\n0.812775 0.809732 0.071919 O\n0.812775 0.809732 0.428081 O\n0.364733 0.933043 0.250000 O\n","nsites":20,"nelements":3,"elements":["Sm","Tm","O"],"chemical_system":"O-Sm-Tm","density":8.452390361659015,"density_atomic":0.06929286196516879,"volume":288.6300180537114,"volume_molar":8.690852981403957,"formula_full":"Sm4 Tm4 O12","formula_reduced":"SmTmO3","formula_anonymous":"ABC3","energy":-174.66801688,"energy_per_atom":-8.733400844,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.42401688,"band_gap":4.6315,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0019637,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.331000Z","spacegroup":62},{"id":"mp-753769","created_at":"2022-09-04T14:40:10.655852Z","structure_string":"Sr3 Li3 La5 O12\n1.0\n3.593981 0.000000 0.000000\n0.000000 6.945238 0.000000\n0.000000 0.045368 13.655617\nSr Li La O\n3 3 5 12\ndirect\n0.000000 0.901471 0.218833 Sr\n0.000000 0.421117 0.268277 Sr\n0.500000 0.589142 0.718397 Sr\n0.500000 0.124819 0.362450 Li\n0.000000 0.877863 0.632427 Li\n0.000000 0.384232 0.868994 Li\n0.500000 0.253576 0.044214 La\n0.500000 0.743284 0.458006 La\n0.000000 0.254152 0.537997 La\n0.500000 0.086599 0.785730 La\n0.000000 0.744915 0.970610 La\n0.500000 0.884768 0.056396 O\n0.000000 0.464843 0.083690 O\n0.500000 0.177909 0.222658 O\n0.500000 0.688832 0.292492 O\n0.000000 0.992131 0.410164 O\n0.500000 0.362267 0.439061 O\n0.000000 0.628567 0.567036 O\n0.500000 0.014334 0.607455 O\n0.000000 0.309096 0.725733 O\n0.000000 0.832961 0.774820 O\n0.500000 0.510727 0.897841 O\n0.000000 0.130714 0.923759 O\n","nsites":23,"nelements":4,"elements":["Sr","Li","La","O"],"chemical_system":"La-Li-O-Sr","density":5.700804175503668,"density_atomic":0.06747666331650935,"volume":340.85858531734254,"volume_molar":8.924775565371766,"formula_full":"Sr3 Li3 La5 O12","formula_reduced":"Sr3Li3La5O12","formula_anonymous":"A3B3C5D12","energy":-170.12645311,"energy_per_atom":-7.396802309130435,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.88245311,"band_gap":2.9778,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001232,"is_theoretical":true,"updated_at":"2021-11-28T01:34:50.995000Z","spacegroup":6},{"id":"mp-865939","created_at":"2022-09-04T14:40:10.668167Z","structure_string":"Li1 Mg2\n1.0\n-1.732726 1.732726 5.208159\n1.732726 -1.732726 5.208159\n1.732726 1.732726 -5.208159\nLi Mg\n1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.340940 0.340940 0.000000 Mg\n0.659060 0.659060 0.000000 Mg\n","nsites":3,"nelements":2,"elements":["Li","Mg"],"chemical_system":"Li-Mg","density":1.4748130396346129,"density_atomic":0.047964204365892785,"volume":62.54664368274796,"volume_molar":12.555489744102434,"formula_full":"Li1 Mg2","formula_reduced":"LiMg2","formula_anonymous":"AB2","energy":-5.26270695,"energy_per_atom":-1.75423565,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-5.26270695,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006514,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.961000Z","spacegroup":139},{"id":"mp-768536","created_at":"2022-09-04T14:40:10.669609Z","structure_string":"Cs12 La4 O12\n1.0\n7.828003 0.000000 0.000000\n0.000000 8.639810 0.000000\n0.000000 1.005026 12.438027\nCs La O\n12 4 12\ndirect\n0.339657 0.347642 0.075542 Cs\n0.619818 0.942035 0.156448 Cs\n0.821468 0.381459 0.194677 Cs\n0.321468 0.618541 0.305323 Cs\n0.119818 0.057965 0.343552 Cs\n0.839657 0.652358 0.424458 Cs\n0.160343 0.347642 0.575542 Cs\n0.880182 0.942035 0.656448 Cs\n0.678532 0.381459 0.694677 Cs\n0.178532 0.618541 0.805323 Cs\n0.380182 0.057965 0.843552 Cs\n0.660343 0.652358 0.924458 Cs\n0.090113 0.834708 0.070326 La\n0.590113 0.165292 0.429674 La\n0.409887 0.834708 0.570326 La\n0.909887 0.165292 0.929674 La\n0.355730 0.748867 0.043313 O\n0.052607 0.103429 0.093543 O\n0.942102 0.693457 0.196207 O\n0.442102 0.306543 0.303793 O\n0.552607 0.896571 0.406457 O\n0.855730 0.251133 0.456687 O\n0.144270 0.748867 0.543313 O\n0.447393 0.103429 0.593543 O\n0.557898 0.693457 0.696207 O\n0.057898 0.306543 0.803793 O\n0.947393 0.896571 0.906457 O\n0.644270 0.251133 0.956687 O\n","nsites":28,"nelements":3,"elements":["Cs","La","O"],"chemical_system":"Cs-La-O","density":4.62400545271168,"density_atomic":0.033285214557515555,"volume":841.2143461360927,"volume_molar":18.09254000629612,"formula_full":"Cs12 La4 O12","formula_reduced":"Cs3LaO3","formula_anonymous":"AB3C3","energy":-150.13088003,"energy_per_atom":-5.361817143928571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.88688003,"band_gap":1.5936999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.9e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.268000Z","spacegroup":14},{"id":"mp-754302","created_at":"2022-09-04T14:40:10.673675Z","structure_string":"Dy4 Zr4 O14\n1.0\n0.000000 5.293411 5.293411\n5.293411 0.000000 5.293411\n5.293411 5.293411 0.000000\nDy Zr O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n0.216108 0.783892 0.783892 O\n0.216108 0.216108 0.783892 O\n0.783892 0.216108 0.783892 O\n0.783892 0.783892 0.216108 O\n0.216108 0.783892 0.216108 O\n0.466108 0.033892 0.033892 O\n0.783892 0.216108 0.216108 O\n0.033892 0.466108 0.033892 O\n0.466108 0.033892 0.466108 O\n0.466108 0.466108 0.033892 O\n0.033892 0.033892 0.466108 O\n0.033892 0.466108 0.466108 O\n","nsites":22,"nelements":3,"elements":["Dy","Zr","O"],"chemical_system":"Dy-O-Zr","density":6.934963207647262,"density_atomic":0.07416275225926222,"volume":296.64486996236593,"volume_molar":8.120168921114834,"formula_full":"Dy4 Zr4 O14","formula_reduced":"Dy2Zr2O7","formula_anonymous":"A2B2C7","energy":-206.95828724,"energy_per_atom":-9.407194874545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-197.34028724,"band_gap":2.609700000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004256,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.648000Z","spacegroup":227},{"id":"mp-849704","created_at":"2022-09-04T14:40:10.674707Z","structure_string":"Li2 Fe8 B8 O24\n1.0\n-5.237586 0.000000 0.000000\n-0.162376 -9.137951 0.000000\n2.610372 4.482300 10.087767\nLi Fe B O\n2 8 8 24\ndirect\n0.286521 0.273803 0.903942 Li\n0.764842 0.750945 0.158395 Li\n0.016702 0.349718 0.370896 Fe\n0.267226 0.931618 0.881282 Fe\n0.480038 0.151968 0.623752 Fe\n0.251057 0.557696 0.137146 Fe\n0.770125 0.445560 0.879500 Fe\n0.510753 0.850797 0.379149 Fe\n0.975866 0.647418 0.628159 Fe\n0.747658 0.069017 0.125946 Fe\n0.023082 0.685123 0.379685 B\n0.266991 0.600376 0.873411 B\n0.471960 0.816168 0.631752 B\n0.233685 0.888035 0.125456 B\n0.529669 0.189650 0.377934 B\n0.768558 0.109416 0.876270 B\n0.975720 0.316356 0.630032 B\n0.730991 0.397250 0.121901 B\n0.029302 0.096689 0.876157 O\n0.119886 0.706522 0.830570 O\n0.143064 0.496781 0.910691 O\n0.141854 0.204897 0.644239 O\n0.033840 0.420509 0.576512 O\n0.241491 0.830971 0.677539 O\n0.261112 0.676096 0.344339 O\n0.529504 0.597666 0.881738 O\n0.625641 0.223701 0.837731 O\n0.469739 0.079793 0.429751 O\n0.364813 0.303238 0.373192 O\n0.631003 0.018022 0.916229 O\n0.352232 0.971318 0.069974 O\n0.633297 0.700472 0.634757 O\n0.531671 0.926052 0.581202 O\n0.398024 0.792521 0.178348 O\n0.465264 0.377987 0.097167 O\n0.743463 0.331543 0.674704 O\n0.760682 0.175168 0.335803 O\n0.961561 0.581284 0.433151 O\n0.849156 0.788730 0.355663 O\n0.847042 0.504550 0.082468 O\n0.892210 0.308538 0.178426 O\n0.977779 0.893551 0.128966 O\n","nsites":42,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.2024154013099504,"density_atomic":0.08699098647520151,"volume":482.80864146738844,"volume_molar":6.922718093002348,"formula_full":"Li2 Fe8 B8 O24","formula_reduced":"LiFe4(BO3)4","formula_anonymous":"AB4C4D12","energy":-337.33385694,"energy_per_atom":-8.031758498571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-302.79785694,"band_gap":1.1165999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":37.9995738,"is_theoretical":true,"updated_at":"2021-11-28T01:34:50.321000Z","spacegroup":1},{"id":"mp-1235966","created_at":"2022-09-04T14:40:10.678856Z","structure_string":"Li1 Pr2 Ta2 Cl2 O7\n1.0\n3.930359 0.000263 -1.008910\n-0.718140 6.416837 -2.797710\n-0.023008 -0.034509 8.070309\nLi Pr Ta Cl O\n1 2 2 2 7\ndirect\n0.477523 0.470416 0.955728 Li\n0.296774 0.819717 0.594195 Pr\n0.678108 0.128550 0.356943 Pr\n0.952884 0.166616 0.906314 Ta\n0.022965 0.781743 0.046552 Ta\n0.667431 0.538054 0.335301 Cl\n0.308223 0.412829 0.616612 Cl\n0.446490 0.160394 0.893563 O\n0.528700 0.788011 0.058036 O\n0.906468 0.825605 0.813865 O\n0.986070 0.473350 0.972611 O\n0.811490 0.042896 0.623700 O\n0.069532 0.123876 0.139445 O\n0.164008 0.906833 0.328801 O\n","nsites":14,"nelements":5,"elements":["Li","Pr","Ta","Cl","O"],"chemical_system":"Cl-Li-O-Pr-Ta","density":6.818966119621031,"density_atomic":0.06897056820528423,"volume":202.9851335765475,"volume_molar":8.731464618466937,"formula_full":"Li1 Pr2 Ta2 Cl2 O7","formula_reduced":"LiPr2Ta2Cl2O7","formula_anonymous":"AB2C2D2E7","energy":-119.08705273,"energy_per_atom":-8.506218052142858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-113.05005273,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.65e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.558000Z","spacegroup":8},{"id":"mp-1214298","created_at":"2022-09-04T14:40:10.689511Z","structure_string":"Ba4 V4 Cd4 F28\n1.0\n2.763500 7.080179 0.000000\n-2.763500 7.080179 0.000000\n0.000000 0.494405 15.370276\nBa V Cd F\n4 4 4 28\ndirect\n0.647889 0.731443 0.875691 Ba\n0.352111 0.268557 0.124309 Ba\n0.268557 0.352111 0.624309 Ba\n0.731443 0.647889 0.375691 Ba\n0.384969 0.370675 0.875176 V\n0.615031 0.629325 0.124824 V\n0.629325 0.615031 0.624824 V\n0.370675 0.384969 0.375176 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.954525 0.045475 0.750000 Cd\n0.045475 0.954525 0.250000 Cd\n0.423523 0.747330 0.516578 F\n0.576477 0.252670 0.483422 F\n0.252670 0.576477 0.983422 F\n0.747330 0.423523 0.016578 F\n0.685644 0.816864 0.590677 F\n0.314356 0.183136 0.409323 F\n0.183136 0.314356 0.909323 F\n0.816864 0.685644 0.090677 F\n0.546200 0.121631 0.776934 F\n0.453800 0.878369 0.223066 F\n0.878369 0.453800 0.723066 F\n0.121631 0.546200 0.276934 F\n0.603054 0.383163 0.657262 F\n0.396946 0.616837 0.342738 F\n0.616837 0.396946 0.842738 F\n0.383163 0.603054 0.157262 F\n0.345549 0.898724 0.702480 F\n0.654451 0.101276 0.297520 F\n0.101276 0.654451 0.797520 F\n0.898724 0.345549 0.202480 F\n0.663748 0.064807 0.952063 F\n0.336252 0.935193 0.047937 F\n0.935193 0.336252 0.547937 F\n0.064807 0.663748 0.452063 F\n0.842456 0.034097 0.128832 F\n0.157544 0.965903 0.871168 F\n0.965903 0.157544 0.371168 F\n0.034097 0.842456 0.628832 F\n","nsites":40,"nelements":4,"elements":["Ba","V","Cd","F"],"chemical_system":"Ba-Cd-F-V","density":4.789072596900758,"density_atomic":0.06650351849255051,"volume":601.4719357214259,"volume_molar":9.055371650260248,"formula_full":"Ba4 V4 Cd4 F28","formula_reduced":"BaVCdF7","formula_anonymous":"ABCD7","energy":-233.36184979,"energy_per_atom":-5.8340462447500006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-213.62584979,"band_gap":2.5315,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000847,"is_theoretical":true,"updated_at":"2021-11-28T01:34:50.427000Z","spacegroup":15},{"id":"mp-1073638","created_at":"2022-09-04T14:40:10.695254Z","structure_string":"Mg4 Si8\n1.0\n1.875963 5.150437 0.000000\n-1.875963 5.150437 0.000000\n0.000000 2.799616 11.834124\nMg Si\n4 8\ndirect\n0.111790 0.111790 0.130894 Mg\n0.438483 0.438483 0.843272 Mg\n0.587594 0.587594 0.603395 Mg\n0.190304 0.190304 0.379574 Mg\n0.729264 0.729264 0.896671 Si\n0.366441 0.366441 0.164198 Si\n0.915343 0.915343 0.319662 Si\n0.294552 0.294552 0.594002 Si\n0.869491 0.869491 0.035255 Si\n0.089679 0.089679 0.913277 Si\n0.858922 0.858922 0.695483 Si\n0.468908 0.468908 0.424097 Si\n","nsites":12,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.337442906726509,"density_atomic":0.0524743160978494,"volume":228.68330437358108,"volume_molar":11.476358736663574,"formula_full":"Mg4 Si8","formula_reduced":"MgSi2","formula_anonymous":"AB2","energy":-47.51845874,"energy_per_atom":-3.9598715616666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.08645874,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012704,"is_theoretical":true,"updated_at":"2021-11-28T01:34:56.117000Z","spacegroup":8}]}