{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=43","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=41","results":[{"id":"mp-1228536","created_at":"2022-09-04T14:39:07.159609Z","structure_string":"Ba6 Ti3 Fe3 O18\n1.0\n2.881170 -4.990332 0.000000\n2.881170 4.990332 0.000000\n0.000000 0.000000 14.197837\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333333 0.591114 Ba\n0.333333 0.666667 0.408106 Ba\n0.333333 0.666667 0.090510 Ba\n0.666667 0.333333 0.906040 Ba\n0.000000 0.000000 0.746761 Ba\n0.000000 0.000000 0.251739 Ba\n0.666667 0.333333 0.149645 Ti\n0.000000 0.000000 0.499727 Ti\n0.000000 0.000000 0.994060 Ti\n0.666667 0.333333 0.344740 Fe\n0.333333 0.666667 0.655161 Fe\n0.333333 0.666667 0.846227 Fe\n0.163881 0.327761 0.580152 O\n0.163881 0.836119 0.580152 O\n0.672239 0.836119 0.580152 O\n0.834547 0.669095 0.419879 O\n0.834547 0.165453 0.419879 O\n0.330905 0.165453 0.419879 O\n0.832563 0.665126 0.082948 O\n0.832563 0.167437 0.082948 O\n0.334874 0.167437 0.082948 O\n0.162660 0.325321 0.922541 O\n0.162660 0.837340 0.922541 O\n0.674679 0.837340 0.922541 O\n0.484305 0.968609 0.747751 O\n0.484305 0.515695 0.747751 O\n0.031391 0.515695 0.747751 O\n0.517849 0.035699 0.252503 O\n0.517849 0.482151 0.252503 O\n0.964301 0.482151 0.252503 O\n","nsites":30,"nelements":4,"elements":["Ba","Ti","Fe","O"],"chemical_system":"Ba-Fe-O-Ti","density":5.788021086364911,"density_atomic":0.07348027102481816,"volume":408.2728544899817,"volume_molar":8.195588660752225,"formula_full":"Ba6 Ti3 Fe3 O18","formula_reduced":"Ba2TiFeO6","formula_anonymous":"ABC2D6","energy":-234.18156326,"energy_per_atom":-7.806052108666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-215.04756326,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0139767,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.919000Z","spacegroup":156},{"id":"mp-1233722","created_at":"2022-09-04T14:39:05.990638Z","structure_string":"Y14 Mg1 Re2 O28\n1.0\n7.658557 0.005892 -0.025356\n7.668786 13.177088 -0.088059\n7.644590 8.756843 6.169277\nY Mg Re O\n14 1 2 28\ndirect\n0.043367 0.041779 0.952969 Y\n0.996926 0.490649 0.005933 Y\n0.508802 0.041392 0.949221 Y\n0.504629 0.262943 0.968022 Y\n0.507490 0.499006 0.998186 Y\n0.497898 0.274843 0.466428 Y\n0.018635 0.236750 0.017662 Y\n0.497368 0.736399 0.031769 Y\n0.998271 0.003736 0.498355 Y\n0.492966 0.750501 0.524947 Y\n0.022654 0.769630 0.958346 Y\n0.036221 0.236819 0.492793 Y\n0.037841 0.500545 0.508770 Y\n0.966005 0.763894 0.504401 Y\n0.776926 0.778690 0.224767 Mg\n0.499914 0.499561 0.500569 Re\n0.499683 0.998486 0.501172 Re\n0.146602 0.233500 0.136556 O\n0.135819 0.508513 0.123430 O\n0.125947 0.279936 0.586873 O\n0.436358 0.219881 0.368387 O\n0.090585 0.709736 0.165980 O\n0.608168 0.519217 0.108167 O\n0.147081 0.989288 0.140158 O\n0.405821 0.018006 0.842229 O\n0.223623 0.580363 0.529010 O\n0.398070 0.484893 0.401537 O\n0.629152 0.719297 0.194330 O\n0.852299 0.234970 0.400094 O\n0.135461 0.763865 0.606361 O\n0.375000 0.281495 0.828607 O\n0.698741 0.340721 0.548758 O\n0.621219 0.544189 0.548053 O\n0.575436 0.963534 0.165051 O\n0.880826 0.999614 0.871927 O\n0.419855 0.481966 0.877304 O\n0.174463 0.992378 0.600824 O\n0.492808 0.067784 0.300784 O\n0.878164 0.265041 0.871122 O\n0.862508 0.745483 0.387533 O\n0.586230 0.765588 0.642957 O\n0.809051 0.025620 0.383277 O\n0.442211 0.868003 0.763986 O\n0.871065 0.484053 0.878515 O\n0.839697 0.785775 0.858574 O\n","nsites":45,"nelements":4,"elements":["Y","Mg","Re","O"],"chemical_system":"Mg-O-Re-Y","density":5.515358632696043,"density_atomic":0.07153505053357437,"volume":629.0622522015223,"volume_molar":8.41844762124486,"formula_full":"Y14 Mg1 Re2 O28","formula_reduced":"Y14Mg(ReO14)2","formula_anonymous":"AB2C14D28","energy":-414.83280249000006,"energy_per_atom":-9.218506722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-395.59680249,"band_gap":0.4382000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.576000Z","spacegroup":1},{"id":"mp-1213240","created_at":"2022-09-04T14:39:07.177521Z","structure_string":"Mg8 Al16 Si8 O40\n1.0\n0.000000 0.000000 -5.447895\n-7.995336 -12.290773 0.000000\n-7.995336 12.290773 0.000000\nMg Al Si O\n8 16 8 40\ndirect\n0.780773 0.739399 0.040878 Mg\n0.780773 0.260601 0.959122 Mg\n0.219227 0.959122 0.260601 Mg\n0.719227 0.760601 0.459122 Mg\n0.219227 0.040878 0.739399 Mg\n0.719227 0.239399 0.540878 Mg\n0.280773 0.540878 0.239399 Mg\n0.280773 0.459122 0.760601 Mg\n0.699738 0.482980 0.581200 Al\n0.699738 0.517020 0.418800 Al\n0.300262 0.418800 0.517020 Al\n0.800262 0.017020 0.918800 Al\n0.300262 0.581200 0.482980 Al\n0.800262 0.982980 0.081200 Al\n0.199738 0.081200 0.982980 Al\n0.199738 0.918800 0.017020 Al\n0.743862 0.559949 0.097770 Al\n0.743862 0.440051 0.902230 Al\n0.256138 0.902230 0.440051 Al\n0.756138 0.940051 0.402230 Al\n0.256138 0.097770 0.559949 Al\n0.756138 0.059949 0.597770 Al\n0.243862 0.597770 0.059949 Al\n0.243862 0.402230 0.940051 Al\n0.879503 0.583238 0.799736 Si\n0.879503 0.416762 0.200264 Si\n0.120497 0.200264 0.416762 Si\n0.620497 0.916762 0.700264 Si\n0.120497 0.799736 0.583238 Si\n0.620497 0.083238 0.299736 Si\n0.379503 0.299736 0.083238 Si\n0.379503 0.700264 0.916762 Si\n0.877413 0.560233 0.684134 O\n0.877413 0.439767 0.315866 O\n0.122587 0.315866 0.439767 O\n0.622587 0.939767 0.815866 O\n0.122587 0.684134 0.560233 O\n0.622587 0.060233 0.184134 O\n0.377413 0.184134 0.060233 O\n0.377413 0.815866 0.939767 O\n0.648285 0.648652 0.866196 O\n0.648285 0.351348 0.133804 O\n0.351715 0.133804 0.351348 O\n0.851715 0.851348 0.633804 O\n0.351715 0.866196 0.648652 O\n0.851715 0.148652 0.366196 O\n0.148285 0.366196 0.148652 O\n0.148285 0.633804 0.851348 O\n0.947736 0.659112 0.099844 O\n0.947736 0.340888 0.900156 O\n0.052264 0.900156 0.340888 O\n0.552264 0.840888 0.400156 O\n0.052264 0.099844 0.659112 O\n0.552264 0.159112 0.599844 O\n0.447736 0.599844 0.159112 O\n0.447736 0.400156 0.840888 O\n0.890868 0.850519 0.016548 O\n0.890868 0.149481 0.983452 O\n0.109132 0.983452 0.149481 O\n0.609132 0.649481 0.483452 O\n0.109132 0.016548 0.850519 O\n0.609132 0.350519 0.516548 O\n0.390868 0.516548 0.350519 O\n0.390868 0.483452 0.649481 O\n0.909468 0.475515 0.811042 O\n0.909468 0.524485 0.188958 O\n0.090532 0.188958 0.524485 O\n0.590532 0.024485 0.688958 O\n0.090532 0.811042 0.475515 O\n0.590532 0.975515 0.311042 O\n0.409468 0.311042 0.975515 O\n0.409468 0.688958 0.024485 O\n","nsites":72,"nelements":4,"elements":["Mg","Al","Si","O"],"chemical_system":"Al-Mg-O-Si","density":2.3120391580478397,"density_atomic":0.06724466819353032,"volume":1070.716860298631,"volume_molar":8.955566176143906,"formula_full":"Mg8 Al16 Si8 O40","formula_reduced":"MgAl2SiO5","formula_anonymous":"ABC2D5","energy":-508.33618796,"energy_per_atom":-7.060224832777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-480.85618796,"band_gap":0.0042999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004036,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.254000Z","spacegroup":68},{"id":"mp-758019","created_at":"2022-09-04T14:39:07.277999Z","structure_string":"Li4 P8 W4 O28\n1.0\n8.298821 0.000000 0.000000\n0.000000 7.374563 0.000000\n0.000000 3.525058 9.230458\nLi P W O\n4 8 4 28\ndirect\n0.521840 0.701393 0.773187 Li\n0.978160 0.701393 0.273187 Li\n0.021840 0.298607 0.726813 Li\n0.478160 0.298607 0.226813 Li\n0.742823 0.917428 0.958215 P\n0.757177 0.917428 0.458215 P\n0.283653 0.666261 0.549666 P\n0.783653 0.333739 0.950334 P\n0.216347 0.666261 0.049666 P\n0.716347 0.333739 0.450334 P\n0.242823 0.082572 0.541785 P\n0.257177 0.082572 0.041785 P\n0.998759 0.744078 0.748542 W\n0.501241 0.744078 0.248542 W\n0.498759 0.255922 0.751458 W\n0.001241 0.255922 0.251458 W\n0.587362 0.955343 0.866107 O\n0.872270 0.814586 0.906338 O\n0.912638 0.955343 0.366107 O\n0.325028 0.873102 0.566282 O\n0.209129 0.683881 0.891398 O\n0.781518 0.814444 0.620911 O\n0.627730 0.814586 0.406338 O\n0.112216 0.605783 0.608618 O\n0.174972 0.873102 0.066282 O\n0.290871 0.683881 0.391398 O\n0.916669 0.451633 0.849753 O\n0.718482 0.814444 0.120911 O\n0.416669 0.548367 0.650247 O\n0.612216 0.394217 0.891382 O\n0.387784 0.605783 0.108618 O\n0.583331 0.451633 0.349753 O\n0.281518 0.185556 0.879089 O\n0.083331 0.548367 0.150247 O\n0.709129 0.316119 0.608602 O\n0.825028 0.126898 0.933718 O\n0.887784 0.394217 0.391382 O\n0.372270 0.185414 0.593662 O\n0.218482 0.185556 0.379089 O\n0.790871 0.316119 0.108602 O\n0.674972 0.126898 0.433718 O\n0.087362 0.044657 0.633893 O\n0.127730 0.185414 0.093662 O\n0.412638 0.044657 0.133893 O\n","nsites":44,"nelements":4,"elements":["Li","P","W","O"],"chemical_system":"Li-O-P-W","density":4.288425590478969,"density_atomic":0.07788910949885734,"volume":564.9056753004153,"volume_molar":7.731685210868082,"formula_full":"Li4 P8 W4 O28","formula_reduced":"LiP2WO7","formula_anonymous":"ABC2D7","energy":-350.53349048,"energy_per_atom":-7.966670238181819,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.54549048,"band_gap":3.504,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.0016239,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.873000Z","spacegroup":14},{"id":"mp-1223652","created_at":"2022-09-04T14:39:06.479586Z","structure_string":"In1 Hg1 Te2\n1.0\n7.808815 -2.452298 0.000000\n7.808815 2.452298 0.000000\n7.038689 0.000000 4.177105\nIn Hg Te\n1 1 2\ndirect\n0.499670 0.499670 0.499670 In\n0.004492 0.004492 0.004492 Hg\n0.873935 0.873935 0.873935 Te\n0.371903 0.371903 0.371903 Te\n","nsites":4,"nelements":3,"elements":["In","Hg","Te"],"chemical_system":"Hg-In-Te","density":5.92274708706879,"density_atomic":0.025003236306910658,"volume":159.97929031668744,"volume_molar":24.08544512429992,"formula_full":"In1 Hg1 Te2","formula_reduced":"InHgTe2","formula_anonymous":"ABC2","energy":-10.79209983,"energy_per_atom":-2.6980249575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.94809983,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001278,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.071000Z","spacegroup":160},{"id":"mp-849954","created_at":"2022-09-04T14:40:23.790061Z","structure_string":"Li40 Cr10 P20 O90\n1.0\n12.623856 0.000000 -0.277879\n0.000000 7.160877 0.000000\n-2.339878 0.000000 19.283124\nLi Cr P O\n40 10 20 90\ndirect\n0.094668 0.518099 0.949559 Li\n0.083678 0.266884 0.832035 Li\n0.104469 0.012072 0.701398 Li\n0.109542 0.793839 0.559631 Li\n0.094668 0.481901 0.449559 Li\n0.083678 0.733116 0.332035 Li\n0.104469 0.987928 0.201398 Li\n0.109542 0.206161 0.059631 Li\n0.289868 0.796378 0.975112 Li\n0.299073 0.953444 0.837184 Li\n0.303816 0.542548 0.846140 Li\n0.296220 0.972191 0.640392 Li\n0.289868 0.203622 0.475112 Li\n0.299073 0.046556 0.337184 Li\n0.303816 0.457452 0.346140 Li\n0.296220 0.027809 0.140392 Li\n0.518267 0.255087 0.865074 Li\n0.500000 0.580600 0.750000 Li\n0.481733 0.255087 0.634926 Li\n0.500000 0.000000 0.500000 Li\n0.518267 0.744913 0.365074 Li\n0.500000 0.419400 0.250000 Li\n0.481733 0.744913 0.134926 Li\n0.500000 0.000000 0.000000 Li\n0.703780 0.972191 0.859608 Li\n0.696184 0.542548 0.653860 Li\n0.700927 0.953444 0.662816 Li\n0.710132 0.796378 0.524888 Li\n0.703780 0.027809 0.359608 Li\n0.696184 0.457452 0.153860 Li\n0.700927 0.046556 0.162816 Li\n0.710132 0.203622 0.024888 Li\n0.890458 0.793839 0.940369 Li\n0.895531 0.012072 0.798602 Li\n0.916322 0.266884 0.667965 Li\n0.905332 0.518099 0.550441 Li\n0.890458 0.206161 0.440369 Li\n0.895531 0.987928 0.298602 Li\n0.916322 0.733116 0.167965 Li\n0.905332 0.481901 0.050441 Li\n0.100938 0.536909 0.699150 Cr\n0.100938 0.463091 0.199150 Cr\n0.298265 0.519971 0.598250 Cr\n0.298265 0.480029 0.098250 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.701735 0.519971 0.901750 Cr\n0.701735 0.480029 0.401750 Cr\n0.899062 0.536909 0.800850 Cr\n0.899062 0.463091 0.300850 Cr\n0.100128 0.801552 0.833804 P\n0.098455 0.241832 0.568392 P\n0.100128 0.198448 0.333804 P\n0.098455 0.758168 0.068392 P\n0.291584 0.256343 0.953356 P\n0.306086 0.277703 0.740900 P\n0.291584 0.743657 0.453356 P\n0.306086 0.722297 0.240900 P\n0.504160 0.796011 0.873517 P\n0.495840 0.796011 0.626483 P\n0.504160 0.203989 0.373517 P\n0.495840 0.203989 0.126483 P\n0.693914 0.277703 0.759100 P\n0.708416 0.256343 0.546644 P\n0.693914 0.722297 0.259100 P\n0.708416 0.743657 0.046644 P\n0.901545 0.241832 0.931608 P\n0.899872 0.801552 0.666196 P\n0.901545 0.758168 0.431608 P\n0.899872 0.198448 0.166196 P\n0.016760 0.665661 0.860868 O\n0.000000 0.428015 0.750000 O\n0.000302 0.271194 0.513429 O\n0.059406 0.002426 0.830382 O\n0.016760 0.334339 0.360868 O\n0.000000 0.571985 0.250000 O\n0.071388 0.316318 0.639878 O\n0.117995 0.757892 0.756940 O\n0.000302 0.728806 0.013429 O\n0.059406 0.997574 0.330382 O\n0.142448 0.044530 0.584406 O\n0.206046 0.763496 0.881370 O\n0.071388 0.683682 0.139878 O\n0.192766 0.331450 0.906550 O\n0.117995 0.242108 0.256940 O\n0.215464 0.415909 0.758911 O\n0.192602 0.637217 0.640434 O\n0.188044 0.364717 0.539832 O\n0.142448 0.955470 0.084406 O\n0.206046 0.236504 0.381370 O\n0.192766 0.668550 0.406550 O\n0.265153 0.075420 0.743114 O\n0.215464 0.584091 0.258911 O\n0.192602 0.362783 0.140434 O\n0.326448 0.055816 0.940261 O\n0.188044 0.635283 0.039832 O\n0.273274 0.728791 0.531156 O\n0.328430 0.311458 0.664985 O\n0.265153 0.924580 0.243114 O\n0.384575 0.392554 0.936765 O\n0.326448 0.944184 0.440261 O\n0.403730 0.328444 0.793303 O\n0.273274 0.271209 0.031156 O\n0.402935 0.766303 0.821151 O\n0.328430 0.688542 0.164985 O\n0.410229 0.664572 0.653868 O\n0.398942 0.399510 0.551830 O\n0.384575 0.607446 0.436765 O\n0.481919 0.739803 0.948543 O\n0.403730 0.671556 0.293303 O\n0.402935 0.233697 0.321151 O\n0.450904 0.994844 0.618738 O\n0.410229 0.335428 0.153868 O\n0.398942 0.600490 0.051830 O\n0.549096 0.994844 0.881262 O\n0.481919 0.260197 0.448543 O\n0.518081 0.739803 0.551457 O\n0.450904 0.005156 0.118738 O\n0.601058 0.399510 0.948170 O\n0.589771 0.664572 0.846132 O\n0.549096 0.005156 0.381262 O\n0.597065 0.766303 0.678849 O\n0.596270 0.328444 0.706697 O\n0.518081 0.260197 0.051457 O\n0.615425 0.392554 0.563235 O\n0.601058 0.600490 0.448170 O\n0.589771 0.335428 0.346132 O\n0.671570 0.311458 0.835015 O\n0.597065 0.233697 0.178849 O\n0.726726 0.728791 0.968844 O\n0.596270 0.671556 0.206697 O\n0.673552 0.055816 0.559739 O\n0.615425 0.607446 0.063235 O\n0.734847 0.075420 0.756886 O\n0.671570 0.688542 0.335015 O\n0.726726 0.271209 0.468844 O\n0.811956 0.364717 0.960168 O\n0.673552 0.944184 0.059739 O\n0.807398 0.637217 0.859566 O\n0.784536 0.415909 0.741089 O\n0.734847 0.924580 0.256886 O\n0.807234 0.331450 0.593450 O\n0.793954 0.763496 0.618630 O\n0.857552 0.044530 0.915594 O\n0.811956 0.635283 0.460168 O\n0.807398 0.362783 0.359566 O\n0.784536 0.584091 0.241089 O\n0.882005 0.757892 0.743060 O\n0.807234 0.668550 0.093450 O\n0.928612 0.316318 0.860122 O\n0.793954 0.236504 0.118630 O\n0.857552 0.955470 0.415594 O\n0.940594 0.002426 0.669618 O\n0.999698 0.271194 0.986571 O\n0.882005 0.242108 0.243060 O\n0.928612 0.683682 0.360122 O\n0.983240 0.665661 0.639132 O\n0.940594 0.997574 0.169618 O\n0.999698 0.728806 0.486571 O\n0.983240 0.334339 0.139132 O\n","nsites":160,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.728906439663527,"density_atomic":0.09203349404072347,"volume":1738.497507540052,"volume_molar":6.543422938322097,"formula_full":"Li40 Cr10 P20 O90","formula_reduced":"Li4CrP2O9","formula_anonymous":"AB2C4D9","energy":-1137.02081087,"energy_per_atom":-7.106380067937501,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1055.20081087,"band_gap":0.5763,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0000017,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.200000Z","spacegroup":13},{"id":"mp-1184644","created_at":"2022-09-04T14:39:07.295768Z","structure_string":"Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n","nsites":4,"nelements":3,"elements":["Ho","Tl","In"],"chemical_system":"Ho-In-Tl","density":10.041209960417506,"density_atomic":0.03726583000891733,"volume":107.33693571410703,"volume_molar":16.159953390435593,"formula_full":"Ho2 Tl1 In1","formula_reduced":"Ho2TlIn","formula_anonymous":"ABC2","energy":-15.80827252,"energy_per_atom":-3.95206813,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.80827252,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.111000Z","spacegroup":225},{"id":"mp-1008224","created_at":"2022-09-04T14:39:08.010783Z","structure_string":"Cr1 Co2 Si1\n1.0\n0.000000 2.817766 2.817766\n2.817766 0.000000 2.817766\n2.817766 2.817766 0.000000\nCr Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n","nsites":4,"nelements":3,"elements":["Cr","Co","Si"],"chemical_system":"Co-Cr-Si","density":7.346076125461993,"density_atomic":0.08939541033277607,"volume":44.74502645169284,"volume_molar":6.73652119005044,"formula_full":"Cr1 Co2 Si1","formula_reduced":"CrCo2Si","formula_anonymous":"ABC2","energy":-30.52178529,"energy_per_atom":-7.6304463225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.59278529,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0004652,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.047000Z","spacegroup":225},{"id":"mp-720328","created_at":"2022-09-04T14:39:06.205273Z","structure_string":"K1 Mg8 Al17 Si19 O72\n1.0\n9.980098 0.000000 0.000000\n-4.978517 8.680804 0.000000\n-0.019034 -0.015042 18.857079\nK Mg Al Si O\n1 8 17 19 72\ndirect\n0.007181 0.024041 0.919715 K\n0.333315 0.666514 0.126141 Mg\n0.333206 0.666206 0.625618 Mg\n0.338080 0.661449 0.376190 Mg\n0.329502 0.659614 0.872664 Mg\n0.657834 0.321831 0.127554 Mg\n0.658210 0.320555 0.625780 Mg\n0.659002 0.325165 0.373409 Mg\n0.665433 0.331854 0.872384 Mg\n0.000810 0.500988 0.874937 Al\n0.106657 0.375157 0.999055 Al\n0.103671 0.372380 0.499474 Al\n0.729580 0.633882 0.251783 Al\n0.732392 0.633781 0.750812 Al\n0.898753 0.269132 0.250190 Al\n0.894451 0.269871 0.748772 Al\n0.500186 0.488712 0.376016 Al\n0.500490 0.490244 0.874756 Al\n0.731777 0.096900 0.000997 Al\n0.731740 0.094861 0.500836 Al\n0.373105 0.261187 0.000020 Al\n0.370749 0.261440 0.500096 Al\n0.496177 0.001090 0.125494 Al\n0.496446 0.000361 0.625315 Al\n0.362460 0.101296 0.250276 Al\n0.364172 0.102944 0.749494 Al\n0.622770 0.899293 0.250258 Si\n0.623581 0.898260 0.749771 Si\n0.630311 0.723609 0.000464 Si\n0.630356 0.723512 0.500302 Si\n0.269276 0.891531 0.999475 Si\n0.272004 0.894580 0.500177 Si\n0.502697 0.493286 0.624502 Si\n0.096020 0.731640 0.250063 Si\n0.100535 0.732564 0.749550 Si\n0.272391 0.377404 0.250301 Si\n0.270080 0.376642 0.749925 Si\n0.903362 0.632480 0.000075 Si\n0.907586 0.638498 0.499002 Si\n0.001397 0.504442 0.126812 Si\n0.001863 0.505758 0.624170 Si\n0.001703 0.504234 0.375581 Si\n0.503165 0.495013 0.124954 Si\n0.495389 0.998174 0.374795 Si\n0.495706 0.998749 0.874756 Si\n0.693376 0.904315 0.003132 O\n0.686443 0.901271 0.504892 O\n0.680306 0.777100 0.254554 O\n0.681985 0.776532 0.755798 O\n0.505090 0.859402 0.180871 O\n0.504645 0.857989 0.680999 O\n0.511695 0.869866 0.324078 O\n0.513953 0.871738 0.824204 O\n0.345402 0.854372 0.069215 O\n0.347243 0.853157 0.568765 O\n0.349209 0.866390 0.424905 O\n0.349211 0.867478 0.925250 O\n0.522868 0.640574 0.073947 O\n0.523897 0.639414 0.573754 O\n0.517528 0.644210 0.430779 O\n0.519710 0.644053 0.931313 O\n0.227153 0.906955 0.249367 O\n0.223115 0.911766 0.746290 O\n0.081015 0.775921 0.995330 O\n0.085340 0.775021 0.496103 O\n0.358874 0.482764 0.175062 O\n0.357156 0.480307 0.674428 O\n0.355333 0.493648 0.818183 O\n0.355891 0.493948 0.318870 O\n0.121262 0.647208 0.322078 O\n0.135919 0.651832 0.817795 O\n0.126599 0.646601 0.179122 O\n0.125400 0.649510 0.675791 O\n0.924095 0.698004 0.246537 O\n0.927536 0.699913 0.749263 O\n0.129154 0.489640 0.078821 O\n0.135273 0.500723 0.424027 O\n0.132038 0.495582 0.575849 O\n0.146890 0.507863 0.929274 O\n0.227255 0.301413 0.997828 O\n0.244133 0.326934 0.498643 O\n0.780434 0.695134 0.002348 O\n0.774633 0.685954 0.498968 O\n0.886212 0.540129 0.075908 O\n0.882038 0.532685 0.427091 O\n0.885054 0.538054 0.572075 O\n0.868290 0.522601 0.931919 O\n0.093074 0.327212 0.245807 O\n0.089918 0.323526 0.746941 O\n0.870264 0.363225 0.174220 O\n0.873730 0.360191 0.327973 O\n0.859178 0.352077 0.823555 O\n0.871520 0.362842 0.670614 O\n0.650200 0.523688 0.172597 O\n0.651338 0.524286 0.671853 O\n0.651128 0.506067 0.322355 O\n0.651682 0.508786 0.821960 O\n0.922788 0.223189 0.991045 O\n0.916518 0.237410 0.494416 O\n0.756758 0.077333 0.249162 O\n0.761363 0.073912 0.747332 O\n0.484849 0.351161 0.077861 O\n0.485105 0.349437 0.577990 O\n0.497950 0.344480 0.428815 O\n0.495803 0.344642 0.928061 O\n0.644057 0.135879 0.072049 O\n0.641195 0.133742 0.570840 O\n0.640815 0.115029 0.422165 O\n0.639765 0.114228 0.923330 O\n0.485288 0.137929 0.178574 O\n0.488096 0.138802 0.678659 O\n0.472935 0.120746 0.327544 O\n0.470536 0.119935 0.828136 O\n0.305580 0.237868 0.253719 O\n0.303085 0.236541 0.755248 O\n0.296524 0.061721 0.000718 O\n0.304735 0.065023 0.502827 O\n","nsites":117,"nelements":5,"elements":["K","Mg","Al","Si","O"],"chemical_system":"Al-K-Mg-O-Si","density":2.4168867151826707,"density_atomic":0.07161709236026988,"volume":1633.6882180503972,"volume_molar":8.408803766712019,"formula_full":"K1 Mg8 Al17 Si19 O72","formula_reduced":"KMg8Al17Si19O72","formula_anonymous":"AB8C17D19E72","energy":-919.58194993,"energy_per_atom":-7.8596747857264955,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-870.11794993,"band_gap":3.7898,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.011134,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.972000Z","spacegroup":1},{"id":"mp-1025280","created_at":"2022-09-04T14:39:07.231418Z","structure_string":"Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n","nsites":7,"nelements":4,"elements":["Sr","Cu","O","F"],"chemical_system":"Cu-F-O-Sr","density":4.931293309587092,"density_atomic":0.06732220858933147,"volume":103.97757510750009,"volume_molar":8.945251331154823,"formula_full":"Sr2 Cu1 O2 F2","formula_reduced":"Sr2Cu(OF)2","formula_anonymous":"AB2C2D2","energy":-42.01614041,"energy_per_atom":-6.0023057728571425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.71814041,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007221,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.848000Z","spacegroup":139},{"id":"mp-1176022","created_at":"2022-09-04T14:39:07.232802Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.182079231246065,"density_atomic":0.11146896277446326,"volume":287.07542623094156,"volume_molar":5.402526954686645,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-208.41942898,"energy_per_atom":-6.513107155625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.90142898,"band_gap":0.1203999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9997688,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.365000Z","spacegroup":1},{"id":"mp-1183637","created_at":"2022-09-04T14:39:08.049860Z","structure_string":"Ca1 Eu1 Mg2\n1.0\n0.000000 4.135779 4.135779\n4.135779 0.000000 4.135779\n4.135779 4.135779 0.000000\nCa Eu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n","nsites":4,"nelements":3,"elements":["Ca","Eu","Mg"],"chemical_system":"Ca-Eu-Mg","density":2.8244676574999086,"density_atomic":0.02827209715507868,"volume":141.4822529103207,"volume_molar":21.300651051696775,"formula_full":"Ca1 Eu1 Mg2","formula_reduced":"CaEuMg2","formula_anonymous":"ABC2","energy":-15.70203779,"energy_per_atom":-3.9255094475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.70203779,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.469881,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.870000Z","spacegroup":225}]}