{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10179","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10177","results":[{"id":"mp-1518628","created_at":"2022-09-04T14:47:02.154264Z","structure_string":"Ca2 Zr1 Ti1 O6\n1.0\n-0.000000 -4.023693 -4.023693\n4.023693 0.000000 -4.023693\n4.023693 -4.023693 -0.000000\nCa Zr Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757883 0.242117 0.242117 O\n0.242117 0.757883 0.757883 O\n0.757883 0.242117 0.757883 O\n0.242117 0.757883 0.242117 O\n0.757883 0.757883 0.242117 O\n0.242117 0.242117 0.757883 O\n","nsites":10,"nelements":4,"elements":["Ca","Zr","Ti","O"],"chemical_system":"Ca-O-Ti-Zr","density":4.0178210726169095,"density_atomic":0.0767530233976502,"volume":130.28802719849799,"volume_molar":7.846128391320633,"formula_full":"Ca2 Zr1 Ti1 O6","formula_reduced":"Ca2ZrTiO6","formula_anonymous":"ABC2D6","energy":-84.93657134,"energy_per_atom":-8.493657134,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.81457134000001,"band_gap":2.3932999999999995,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.633000Z","spacegroup":225},{"id":"mp-1225253","created_at":"2022-09-04T14:46:57.695761Z","structure_string":"Eu2 Zn1 P3 Pt7\n1.0\n-2.058181 2.058181 13.584432\n2.058181 -2.058181 13.584432\n2.058181 2.058181 -13.584432\nEu Zn P Pt\n2 1 3 7\ndirect\n0.664553 0.664553 0.000000 Eu\n0.335447 0.335447 0.000000 Eu\n0.500000 0.500000 0.000000 Zn\n0.880660 0.880660 0.000000 P\n0.119340 0.119340 0.000000 P\n0.250000 0.750000 0.500000 P\n0.428947 0.928947 0.500000 Pt\n0.928381 0.428381 0.500000 Pt\n0.571619 0.071619 0.500000 Pt\n0.071054 0.571053 0.500000 Pt\n0.793003 0.793003 0.000000 Pt\n0.206997 0.206997 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n","nsites":13,"nelements":4,"elements":["Eu","Zn","P","Pt"],"chemical_system":"Eu-P-Pt-Zn","density":13.186215321362692,"density_atomic":0.05647740677667902,"volume":230.18054018315934,"volume_molar":10.662920101506321,"formula_full":"Eu2 Zn1 P3 Pt7","formula_reduced":"Eu2ZnP3Pt7","formula_anonymous":"AB2C3D7","energy":-91.59222153,"energy_per_atom":-7.045555502307693,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.59222153,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.5094996,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.633000Z","spacegroup":119},{"id":"mp-1147558","created_at":"2022-09-04T14:46:58.517616Z","structure_string":"Ba4 Mg1 Bi3 O12\n1.0\n-4.319004 4.319004 4.319004\n4.319004 -4.319004 4.319004\n4.319004 4.319004 -4.319004\nBa Mg Bi O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.747401 0.747401 0.000000 O\n0.250000 0.500000 0.750000 O\n0.252599 0.000000 0.252599 O\n0.500000 0.750000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.000000 0.747401 0.747401 O\n0.000000 0.252599 0.252599 O\n0.252599 0.252599 0.000000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.747401 0.000000 0.747401 O\n","nsites":20,"nelements":4,"elements":["Ba","Mg","Bi","O"],"chemical_system":"Ba-Bi-Mg-O","density":7.1754335906226965,"density_atomic":0.062061059499887695,"volume":322.26327041735715,"volume_molar":9.703573881156343,"formula_full":"Ba4 Mg1 Bi3 O12","formula_reduced":"Ba4Mg(BiO4)3","formula_anonymous":"AB3C4D12","energy":-126.64883986,"energy_per_atom":-6.332441993,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.40483985999998,"band_gap":0.2362000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0326338,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.639000Z","spacegroup":229},{"id":"mp-1219047","created_at":"2022-09-04T14:46:55.247075Z","structure_string":"Sm1 Y1 Co17\n1.0\n4.706816 -4.171410 0.000000\n4.706816 4.171410 0.000000\n1.009908 0.000000 6.207645\nSm Y Co\n1 1 17\ndirect\n0.344328 0.344328 0.344328 Sm\n0.656706 0.656706 0.656706 Y\n0.345521 0.345521 0.849412 Co\n0.849412 0.345521 0.345521 Co\n0.345521 0.849412 0.345521 Co\n0.655298 0.655298 0.150446 Co\n0.150446 0.655298 0.655298 Co\n0.655298 0.150446 0.655298 Co\n0.712958 0.287215 0.999383 Co\n0.999383 0.712958 0.287215 Co\n0.287215 0.999383 0.712958 Co\n0.999383 0.287215 0.712958 Co\n0.712958 0.999383 0.287215 Co\n0.287215 0.712958 0.999383 Co\n0.999227 0.999227 0.500421 Co\n0.500421 0.999227 0.999227 Co\n0.999227 0.500421 0.999227 Co\n0.903758 0.903758 0.903758 Co\n0.095727 0.095727 0.095727 Co\n","nsites":19,"nelements":3,"elements":["Sm","Y","Co"],"chemical_system":"Co-Sm-Y","density":8.454724510900597,"density_atomic":0.07794470784423778,"volume":243.76254046610828,"volume_molar":7.72617016159,"formula_full":"Sm1 Y1 Co17","formula_reduced":"SmYCo17","formula_anonymous":"ABC17","energy":-133.62188844,"energy_per_atom":-7.032730970526315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-133.62188844,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":25.2675022,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.643000Z","spacegroup":160},{"id":"mp-1101333","created_at":"2022-09-04T14:46:56.991981Z","structure_string":"Sr1 Nd1 O3\n1.0\n4.496464 0.000000 0.000000\n0.000000 4.496464 0.000000\n0.000000 0.000000 4.496464\nSr Nd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n","nsites":5,"nelements":3,"elements":["Sr","Nd","O"],"chemical_system":"Nd-O-Sr","density":5.111835569658964,"density_atomic":0.05499923417674151,"volume":90.91035675028431,"volume_molar":10.949499297840566,"formula_full":"Sr1 Nd1 O3","formula_reduced":"SrNdO3","formula_anonymous":"ABC3","energy":-35.35049071,"energy_per_atom":-7.070098142000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.28949071,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.999959,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.643000Z","spacegroup":221},{"id":"mp-1181229","created_at":"2022-09-04T14:46:59.440732Z","structure_string":"K6 Ag4 P10 O40\n1.0\n-7.354702 0.000000 0.000000\n2.660553 10.181468 0.000000\n-0.592969 -2.860706 -13.669539\nK Ag P O\n6 4 10 40\ndirect\n0.604475 0.953035 0.104095 K\n0.395525 0.046965 0.895905 K\n0.342362 0.371808 0.750422 K\n0.657638 0.628192 0.249578 K\n0.276724 0.806991 0.481219 K\n0.723276 0.193009 0.518781 K\n0.701170 0.538670 0.945503 Ag\n0.298830 0.461330 0.054497 Ag\n0.204834 0.161286 0.153132 Ag\n0.795166 0.838714 0.846868 Ag\n0.680862 0.326222 0.096566 P\n0.319138 0.673778 0.903434 P\n0.061063 0.803553 0.043959 P\n0.938937 0.196447 0.956041 P\n0.800396 0.262962 0.781219 P\n0.199604 0.737038 0.218781 P\n0.812520 0.503917 0.710222 P\n0.187480 0.496083 0.289778 P\n0.164669 0.719862 0.725846 P\n0.835331 0.280138 0.274154 P\n0.357501 0.544817 0.919023 O\n0.642499 0.455183 0.080977 O\n0.133398 0.690075 0.965277 O\n0.866602 0.309925 0.034723 O\n0.754800 0.367274 0.208722 O\n0.245200 0.632726 0.791278 O\n0.470570 0.802083 0.920503 O\n0.529430 0.197917 0.079497 O\n0.863402 0.794468 0.012106 O\n0.136598 0.205532 0.987894 O\n0.793105 0.065056 0.939437 O\n0.206895 0.934944 0.060563 O\n0.962006 0.260971 0.858795 O\n0.037994 0.739029 0.141205 O\n0.621955 0.279451 0.834096 O\n0.378045 0.720549 0.165904 O\n0.204960 0.845816 0.306996 O\n0.795040 0.154184 0.693004 O\n0.084295 0.593082 0.245878 O\n0.915705 0.406918 0.754122 O\n0.728542 0.586917 0.794149 O\n0.271458 0.413083 0.205851 O\n0.685486 0.421879 0.627194 O\n0.314514 0.578121 0.372806 O\n0.096185 0.827577 0.795976 O\n0.903815 0.172423 0.204024 O\n0.698720 0.243190 0.350921 O\n0.301280 0.756810 0.649079 O\n0.992732 0.599572 0.669556 O\n0.007268 0.400428 0.330444 O\n0.277010 0.130563 0.284376 O\n0.722990 0.869437 0.715624 O\n0.747494 0.914244 0.405191 O\n0.252506 0.085756 0.594809 O\n0.825930 0.939260 0.328140 O\n0.174070 0.060740 0.671860 O\n0.707853 0.609288 0.461017 O\n0.292147 0.390712 0.538983 O\n0.773442 0.718698 0.515233 O\n0.226558 0.281302 0.484767 O\n","nsites":60,"nelements":4,"elements":["K","Ag","P","O"],"chemical_system":"Ag-K-O-P","density":2.621204833086977,"density_atomic":0.05861677233161828,"volume":1023.5978136181953,"volume_molar":10.273750192061696,"formula_full":"K6 Ag4 P10 O40","formula_reduced":"K3Ag2(PO4)5","formula_anonymous":"A2B3C5D20","energy":-369.72752047,"energy_per_atom":-6.162125341166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-363.28752047,"band_gap":0.121,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9982584,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.645000Z","spacegroup":2},{"id":"mp-1226280","created_at":"2022-09-04T14:46:55.277410Z","structure_string":"Cr4 Cd1 Ag1 Se8\n1.0\n0.000000 5.411608 5.411608\n5.411608 0.000000 5.411608\n5.411608 5.411608 0.000000\nCr Cd Ag Se\n4 1 1 8\ndirect\n0.629747 0.123418 0.123418 Cr\n0.123418 0.629747 0.123418 Cr\n0.123418 0.123418 0.629747 Cr\n0.123418 0.123418 0.123418 Cr\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.331778 0.889407 0.889407 Se\n0.889407 0.331778 0.889407 Se\n0.889407 0.889407 0.331778 Se\n0.889407 0.889407 0.889407 Se\n0.922129 0.359290 0.359290 Se\n0.359290 0.922129 0.359290 Se\n0.359290 0.359290 0.922129 Se\n0.359290 0.359290 0.359290 Se\n","nsites":14,"nelements":4,"elements":["Cr","Cd","Ag","Se"],"chemical_system":"Ag-Cd-Cr-Se","density":5.552938560483511,"density_atomic":0.044169150807823875,"volume":316.963304567769,"volume_molar":13.634268827584684,"formula_full":"Cr4 Cd1 Ag1 Se8","formula_reduced":"Cr4CdAgSe8","formula_anonymous":"ABC4D8","energy":-81.06545996,"energy_per_atom":-5.790389997142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.28945996,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.0000965,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.647000Z","spacegroup":216},{"id":"mp-1215119","created_at":"2022-09-04T14:46:58.979895Z","structure_string":"Ca6 B10 W16 Cl4 O26\n1.0\n9.033158 0.000000 0.000000\n0.000000 8.663440 0.000000\n0.000000 7.240957 14.621873\nCa B W Cl O\n6 10 16 4 26\ndirect\n0.872980 0.063765 0.989192 Ca\n0.127020 0.063765 0.489192 Ca\n0.956248 0.265213 0.598256 Ca\n0.043752 0.265213 0.098256 Ca\n0.041118 0.779244 0.731055 Ca\n0.958882 0.779244 0.231055 Ca\n0.041064 0.436685 0.912763 B\n0.958936 0.436685 0.412763 B\n0.016758 0.591513 0.623945 B\n0.983242 0.591513 0.123945 B\n0.019969 0.015702 0.334991 B\n0.980031 0.015702 0.834991 B\n0.034722 0.340922 0.784088 B\n0.965278 0.340922 0.284088 B\n0.997444 0.692319 0.948709 B\n0.002556 0.692319 0.448709 B\n0.674029 0.031495 0.752164 W\n0.325971 0.031495 0.252164 W\n0.503663 0.976819 0.620341 W\n0.496337 0.976819 0.120341 W\n0.613617 0.282443 0.503562 W\n0.386383 0.282443 0.003562 W\n0.372276 0.706728 0.611068 W\n0.627724 0.706728 0.111068 W\n0.604222 0.814988 0.305674 W\n0.395778 0.814988 0.805674 W\n0.343139 0.173746 0.683747 W\n0.656861 0.173746 0.183747 W\n0.504594 0.003849 0.937222 W\n0.495406 0.003849 0.437222 W\n0.772151 0.877716 0.585043 W\n0.227849 0.877716 0.085043 W\n0.532457 0.566120 0.916714 Cl\n0.467543 0.566120 0.416714 Cl\n0.436130 0.403197 0.726709 Cl\n0.563870 0.403197 0.226709 Cl\n0.812394 0.392695 0.463276 O\n0.187606 0.392695 0.963276 O\n0.926551 0.326457 0.964587 O\n0.073449 0.326457 0.464587 O\n0.997986 0.577456 0.038160 O\n0.002014 0.577456 0.538160 O\n0.785850 0.973790 0.262632 O\n0.214150 0.973790 0.762632 O\n0.012374 0.632242 0.885484 O\n0.987626 0.632242 0.385484 O\n0.877611 0.654805 0.647676 O\n0.122389 0.654805 0.147676 O\n0.051962 0.001941 0.093797 O\n0.948038 0.001941 0.593797 O\n0.032288 0.396238 0.691390 O\n0.967712 0.396238 0.191390 O\n0.858437 0.694911 0.125553 O\n0.141563 0.694911 0.625553 O\n0.912637 0.016032 0.760668 O\n0.087363 0.016032 0.260668 O\n0.061125 0.454646 0.818128 O\n0.938875 0.454646 0.318128 O\n0.013672 0.165084 0.844576 O\n0.986328 0.165084 0.344576 O\n0.988623 0.871637 0.921731 O\n0.011377 0.871637 0.421731 O\n","nsites":62,"nelements":5,"elements":["Ca","B","W","Cl","O"],"chemical_system":"B-Ca-Cl-O-W","density":5.583804791342109,"density_atomic":0.05418245805643854,"volume":1144.281788312712,"volume_molar":11.11455806181238,"formula_full":"Ca6 B10 W16 Cl4 O26","formula_reduced":"Ca3B5W8Cl2O13","formula_anonymous":"A2B3C5D8E13","energy":-497.6458949200001,"energy_per_atom":-8.026546692258066,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-406.31989492,"band_gap":0.5954000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":41.9991021,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.650000Z","spacegroup":7},{"id":"mp-1211704","created_at":"2022-09-04T14:47:02.874723Z","structure_string":"K3 V1 O8\n1.0\n-3.405166 3.405166 3.897335\n3.405166 -3.405166 3.897335\n3.405166 3.405166 -3.897335\nK V O\n3 1 8\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.220431 0.220431 0.409780 O\n0.810651 0.810651 0.590220 O\n0.779569 0.189349 0.000000 O\n0.189349 0.779569 0.000000 O\n0.318356 0.318356 0.269944 O\n0.048412 0.048412 0.730056 O\n0.681644 0.951588 0.000000 O\n0.951588 0.681644 0.000000 O\n","nsites":12,"nelements":3,"elements":["K","V","O"],"chemical_system":"K-O-V","density":2.7212984603866044,"density_atomic":0.06638606705327631,"volume":180.76082124837626,"volume_molar":9.071392578757672,"formula_full":"K3 V1 O8","formula_reduced":"K3VO8","formula_anonymous":"AB3C8","energy":-67.48887347,"energy_per_atom":-5.624072789166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.50087347,"band_gap":1.4953,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.52e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.651000Z","spacegroup":121},{"id":"mp-1181180","created_at":"2022-09-04T14:46:55.260733Z","structure_string":"Li2 U2 O6\n1.0\n6.151470 5.284694 13.896874\n-0.768945 3.572620 5.892910\n-4.029238 -5.060673 -5.606729\nLi U O\n2 2 6\ndirect\n0.814832 0.950713 0.999281 Li\n0.815550 0.450713 0.000719 Li\n0.456310 0.916270 0.999347 U\n0.456963 0.416270 0.000653 U\n0.225890 0.690920 0.563406 O\n0.662484 0.190920 0.436594 O\n0.228701 0.185603 0.563159 O\n0.691593 0.936495 0.989457 O\n0.702136 0.436495 0.010543 O\n0.665542 0.685603 0.436841 O\n","nsites":10,"nelements":3,"elements":["Li","U","O"],"chemical_system":"Li-O-U","density":5.858059667529093,"density_atomic":0.06020802044039938,"volume":166.0908285449962,"volume_molar":10.002223484429932,"formula_full":"Li2 U2 O6","formula_reduced":"LiUO3","formula_anonymous":"ABC3","energy":-87.49329151,"energy_per_atom":-8.749329151000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.37129151,"band_gap":0.3913999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000268,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.652000Z","spacegroup":38},{"id":"mp-644244","created_at":"2022-09-04T14:46:40.402712Z","structure_string":"Rb8 Mg4 H16\n1.0\n7.316331 0.000000 0.000000\n0.000000 10.832398 0.000000\n0.000000 0.000000 13.222050\nRb Mg H\n8 4 16\ndirect\n0.250000 0.117823 0.059227 Rb\n0.250000 0.617823 0.440773 Rb\n0.750000 0.882177 0.940773 Rb\n0.750000 0.382177 0.559227 Rb\n0.250000 0.431741 0.816120 Rb\n0.250000 0.931741 0.683880 Rb\n0.750000 0.568259 0.183880 Rb\n0.750000 0.068259 0.316120 Rb\n0.250000 0.772874 0.927481 Mg\n0.250000 0.272874 0.572519 Mg\n0.750000 0.227126 0.072519 Mg\n0.750000 0.727126 0.427481 Mg\n0.250000 0.606710 0.955871 H\n0.250000 0.106710 0.544129 H\n0.750000 0.393290 0.044129 H\n0.750000 0.893290 0.455871 H\n0.250000 0.871067 0.042287 H\n0.250000 0.371067 0.457713 H\n0.750000 0.128933 0.957713 H\n0.750000 0.628933 0.542287 H\n0.056314 0.821019 0.842880 H\n0.443686 0.321019 0.657120 H\n0.556314 0.178981 0.157120 H\n0.943686 0.678981 0.342880 H\n0.943686 0.178981 0.157120 H\n0.556314 0.678981 0.342880 H\n0.443686 0.821019 0.842880 H\n0.056314 0.321019 0.657120 H\n","nsites":28,"nelements":3,"elements":["Rb","Mg","H"],"chemical_system":"H-Mg-Rb","density":1.2631048545137713,"density_atomic":0.026720297093911823,"volume":1047.8925403258243,"volume_molar":22.53770135427175,"formula_full":"Rb8 Mg4 H16","formula_reduced":"Rb2MgH4","formula_anonymous":"AB2C4","energy":-73.26420198000001,"energy_per_atom":-2.6165786421428576,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.40020198,"band_gap":3.2777,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007504,"is_theoretical":false,"updated_at":"2021-11-28T01:37:48.652000Z","spacegroup":62},{"id":"mp-1261252","created_at":"2022-09-04T14:47:01.224112Z","structure_string":"Ti4 Al4 O14\n1.0\n0.000000 4.793391 4.793391\n4.793391 0.000000 4.793391\n4.793391 4.793391 0.000000\nTi Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.276562 0.276562 0.723438 O\n0.526562 0.526562 0.973438 O\n0.723438 0.276562 0.723438 O\n0.723438 0.276562 0.276562 O\n0.276562 0.723438 0.723438 O\n0.276562 0.723438 0.276562 O\n0.723438 0.723438 0.276562 O\n0.973438 0.526562 0.526562 O\n0.526562 0.973438 0.973438 O\n0.973438 0.973438 0.526562 O\n0.973438 0.526562 0.973438 O\n0.526562 0.973438 0.526562 O\n","nsites":22,"nelements":3,"elements":["Ti","Al","O"],"chemical_system":"Al-O-Ti","density":3.9455943336083346,"density_atomic":0.09987668443031267,"volume":220.27162921442533,"volume_molar":6.02957616619908,"formula_full":"Ti4 Al4 O14","formula_reduced":"Ti2Al2O7","formula_anonymous":"A2B2C7","energy":-180.62568806,"energy_per_atom":-8.210258548181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-171.00768806,"band_gap":0.6019999999999994,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002171,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.653000Z","spacegroup":227}]}