{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=total_magnetization&page=45","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=total_magnetization&page=43","results":[{"id":"mp-752639","created_at":"2022-09-04T14:40:09.034821Z","structure_string":"Li4 V4 O8 F8\n1.0\n5.016403 0.000000 0.000000\n0.000000 7.470565 0.000000\n0.000000 1.649133 7.370230\nLi V O F\n4 4 8 8\ndirect\n0.255112 0.365346 0.371769 Li\n0.244888 0.865346 0.371769 Li\n0.755112 0.134654 0.628231 Li\n0.744888 0.634654 0.628231 Li\n0.739855 0.183829 0.207309 V\n0.760145 0.683829 0.207309 V\n0.239855 0.316171 0.792691 V\n0.260145 0.816171 0.792691 V\n0.465472 0.094654 0.310108 O\n0.935431 0.202603 0.383895 O\n0.034528 0.594654 0.310108 O\n0.564569 0.702603 0.383895 O\n0.435431 0.297397 0.616105 O\n0.965472 0.405346 0.689892 O\n0.064569 0.797397 0.616105 O\n0.534528 0.905346 0.689892 O\n0.072447 0.284008 0.039203 F\n0.427553 0.784008 0.039203 F\n0.611099 0.444965 0.183502 F\n0.888901 0.944965 0.183502 F\n0.111099 0.055035 0.816498 F\n0.388901 0.555035 0.816498 F\n0.572447 0.215992 0.960797 F\n0.927553 0.715992 0.960797 F\n","nsites":24,"nelements":4,"elements":["Li","V","O","F"],"chemical_system":"F-Li-O-V","density":3.0752354814432947,"density_atomic":0.08689290825687969,"volume":276.202057008488,"volume_molar":6.93053193961108,"formula_full":"Li4 V4 O8 F8","formula_reduced":"LiV(OF)2","formula_anonymous":"ABC2D2","energy":-161.62429096,"energy_per_atom":-6.7343454566666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.63229096,"band_gap":2.4689,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.661000Z","spacegroup":14},{"id":"mp-18793","created_at":"2022-09-04T14:40:12.840580Z","structure_string":"Li4 Cr4 O8\n1.0\n2.823626 -0.002612 4.325178\n-4.379593 2.526471 0.848675\n-2.573372 -5.024300 1.677027\nLi Cr O\n4 4 8\ndirect\n0.000000 0.500000 0.749867 Li\n0.000000 0.499999 0.249883 Li\n0.000000 0.000001 0.500133 Li\n0.000000 0.000001 0.000117 Li\n0.499999 0.999999 0.751924 Cr\n0.500002 0.500001 0.498074 Cr\n0.499998 0.999999 0.251891 Cr\n0.500001 0.500000 0.998108 Cr\n0.726903 0.742791 0.748703 O\n0.726916 0.742799 0.248698 O\n0.726901 0.242790 0.501295 O\n0.726914 0.242797 0.001299 O\n0.273099 0.257211 0.748705 O\n0.273085 0.257202 0.248701 O\n0.273097 0.757209 0.501298 O\n0.273084 0.757201 0.001302 O\n","nsites":16,"nelements":3,"elements":["Li","Cr","O"],"chemical_system":"Cr-Li-O","density":4.101011016826465,"density_atomic":0.10863417246730679,"volume":147.28330539651475,"volume_molar":5.543504979349246,"formula_full":"Li4 Cr4 O8","formula_reduced":"LiCrO2","formula_anonymous":"ABC2","energy":-124.36951904,"energy_per_atom":-7.77309494,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.87751904,"band_gap":3.1156,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:50.092000Z","spacegroup":166},{"id":"mp-760250","created_at":"2022-09-04T14:41:08.086998Z","structure_string":"V8 F40\n1.0\n7.805847 0.000000 0.000000\n0.000000 9.306406 0.000000\n0.000000 8.478025 10.619370\nV F\n8 40\ndirect\n0.206955 0.202438 0.817169 V\n0.224548 0.782199 0.336978 V\n0.724548 0.217801 0.163022 V\n0.706955 0.797562 0.682831 V\n0.293045 0.202438 0.317169 V\n0.275452 0.782199 0.836978 V\n0.775452 0.217801 0.663022 V\n0.793045 0.797562 0.182831 V\n0.237710 0.379773 0.653567 F\n0.776786 0.436289 0.621717 F\n0.404324 0.241042 0.856244 F\n0.827482 0.010775 0.032332 F\n0.016764 0.844286 0.234252 F\n0.330169 0.898566 0.190730 F\n0.083727 0.330253 0.844816 F\n0.410744 0.748747 0.419908 F\n0.080869 0.736592 0.453770 F\n0.704840 0.955301 0.221504 F\n0.583727 0.669747 0.655184 F\n0.204840 0.044699 0.278496 F\n0.580869 0.263408 0.046230 F\n0.910744 0.251253 0.080092 F\n0.904324 0.758958 0.643756 F\n0.276786 0.563711 0.878283 F\n0.737710 0.620227 0.846433 F\n0.830169 0.101434 0.309270 F\n0.516764 0.155714 0.265748 F\n0.327482 0.989225 0.467668 F\n0.672518 0.010775 0.532332 F\n0.483236 0.844286 0.734252 F\n0.169831 0.898566 0.690730 F\n0.262290 0.379773 0.153567 F\n0.723214 0.436289 0.121717 F\n0.095676 0.241042 0.356244 F\n0.089256 0.748747 0.919908 F\n0.419131 0.736592 0.953770 F\n0.795160 0.955301 0.721504 F\n0.416273 0.330253 0.344816 F\n0.295160 0.044699 0.778496 F\n0.919131 0.263408 0.546230 F\n0.589256 0.251253 0.580092 F\n0.916273 0.669747 0.155184 F\n0.669831 0.101434 0.809270 F\n0.983236 0.155714 0.765748 F\n0.172518 0.989225 0.967668 F\n0.595676 0.758958 0.143756 F\n0.223214 0.563711 0.378283 F\n0.762290 0.620227 0.346433 F\n","nsites":48,"nelements":2,"elements":["V","F"],"chemical_system":"F-V","density":2.5130049739914235,"density_atomic":0.062221496900765554,"volume":771.4375640392127,"volume_molar":9.678553329574276,"formula_full":"V8 F40","formula_reduced":"VF5","formula_anonymous":"AB5","energy":-283.51831469,"energy_per_atom":-5.906631556041667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-251.43831469,"band_gap":2.8251,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:16.783000Z","spacegroup":14},{"id":"mp-696403","created_at":"2022-09-04T14:40:11.617744Z","structure_string":"B12 H12 O24\n1.0\n6.466268 0.000000 0.000000\n0.000000 8.122985 0.000000\n0.000000 0.000000 9.816776\nB H O\n12 12 24\ndirect\n0.750000 0.999899 0.673815 B\n0.750000 0.500101 0.173815 B\n0.250000 0.000101 0.326185 B\n0.250000 0.499899 0.826185 B\n0.750000 0.998617 0.917865 B\n0.750000 0.501383 0.417865 B\n0.250000 0.001383 0.082135 B\n0.250000 0.498617 0.582135 B\n0.750000 0.744291 0.794642 B\n0.750000 0.755709 0.294642 B\n0.250000 0.255709 0.205358 B\n0.250000 0.244291 0.705358 B\n0.750000 0.024100 0.470257 H\n0.750000 0.475900 0.970257 H\n0.250000 0.975900 0.529743 H\n0.250000 0.524100 0.029743 H\n0.750000 0.198304 0.040019 H\n0.750000 0.301696 0.540019 H\n0.250000 0.801696 0.959981 H\n0.250000 0.698304 0.459981 H\n0.750000 0.523339 0.707120 H\n0.750000 0.976661 0.207120 H\n0.250000 0.476661 0.292880 H\n0.250000 0.023339 0.792880 H\n0.750000 0.089117 0.555632 O\n0.750000 0.410883 0.055632 O\n0.250000 0.910883 0.444368 O\n0.250000 0.589117 0.944368 O\n0.750000 0.086449 0.796150 O\n0.750000 0.413551 0.296150 O\n0.250000 0.913551 0.203850 O\n0.250000 0.586449 0.703850 O\n0.750000 0.075563 0.041897 O\n0.750000 0.424437 0.541897 O\n0.250000 0.924437 0.958103 O\n0.250000 0.575563 0.458103 O\n0.750000 0.830034 0.672790 O\n0.750000 0.669966 0.172790 O\n0.250000 0.169966 0.327210 O\n0.250000 0.330034 0.827210 O\n0.750000 0.828894 0.916291 O\n0.750000 0.671106 0.416291 O\n0.250000 0.171106 0.083709 O\n0.250000 0.328894 0.583709 O\n0.750000 0.575616 0.798602 O\n0.750000 0.924384 0.298602 O\n0.250000 0.424384 0.201398 O\n0.250000 0.075616 0.701398 O\n","nsites":48,"nelements":3,"elements":["B","H","O"],"chemical_system":"B-H-O","density":1.6933318792411531,"density_atomic":0.09308999445164975,"volume":515.6300661821485,"volume_molar":6.46916008049378,"formula_full":"B12 H12 O24","formula_reduced":"BHO2","formula_anonymous":"ABC2","energy":-347.90549134,"energy_per_atom":-7.248031069583334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-331.41749134,"band_gap":6.3043,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:53.986000Z","spacegroup":62},{"id":"mp-1244934","created_at":"2022-09-04T14:40:19.153762Z","structure_string":"Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n","nsites":100,"nelements":2,"elements":["Ga","N"],"chemical_system":"Ga-N","density":4.387677692162994,"density_atomic":0.06311550783258221,"volume":1584.396663103087,"volume_molar":9.541459724881088,"formula_full":"Ga50 N50","formula_reduced":"GaN","formula_anonymous":"AB","energy":-565.28643444,"energy_per_atom":-5.6528643444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-547.23643444,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.549000Z","spacegroup":1},{"id":"mp-1198235","created_at":"2022-09-04T14:40:10.495187Z","structure_string":"Tl4 H24 C12 S12 O48 F36\n1.0\n6.885688 10.396413 0.000000\n-6.885688 10.396413 0.000000\n0.000000 6.149729 13.102946\nTl H C S O F\n4 24 12 12 48 36\ndirect\n0.786833 0.843048 0.329261 Tl\n0.156952 0.213167 0.170739 Tl\n0.213167 0.156952 0.670739 Tl\n0.843048 0.786833 0.829261 Tl\n0.952981 0.847773 0.129159 H\n0.152227 0.047019 0.370841 H\n0.047019 0.152227 0.870841 H\n0.847773 0.952981 0.629159 H\n0.002496 0.902662 0.184750 H\n0.097338 0.997504 0.315250 H\n0.997504 0.097338 0.815250 H\n0.902662 0.002496 0.684750 H\n0.668872 0.770448 0.537738 H\n0.229552 0.331128 0.962262 H\n0.331128 0.229552 0.462262 H\n0.770448 0.668872 0.037738 H\n0.561986 0.847335 0.479644 H\n0.152665 0.438014 0.020356 H\n0.438014 0.152665 0.520356 H\n0.847335 0.561986 0.979644 H\n0.591636 0.028057 0.260836 H\n0.971943 0.408364 0.239164 H\n0.408364 0.971943 0.739164 H\n0.028057 0.591636 0.760836 H\n0.676483 0.972111 0.166889 H\n0.027889 0.323517 0.333111 H\n0.323517 0.027889 0.833111 H\n0.972111 0.676483 0.666889 H\n0.617049 0.607436 0.328785 C\n0.392564 0.382951 0.171215 C\n0.382951 0.392564 0.671215 C\n0.607436 0.617049 0.828785 C\n0.712916 0.213682 0.419290 C\n0.786318 0.287084 0.080710 C\n0.287084 0.786318 0.580710 C\n0.213682 0.712916 0.919290 C\n0.145869 0.620466 0.382544 C\n0.379534 0.854131 0.117456 C\n0.854131 0.379534 0.617456 C\n0.620466 0.145869 0.882544 C\n0.764207 0.624003 0.238181 S\n0.375997 0.235793 0.261819 S\n0.235793 0.375997 0.761819 S\n0.624003 0.764207 0.738181 S\n0.710685 0.053644 0.466306 S\n0.946356 0.289315 0.033694 S\n0.289315 0.946356 0.533694 S\n0.053644 0.710685 0.966306 S\n0.024165 0.748004 0.433250 S\n0.251996 0.975835 0.066750 S\n0.975835 0.251996 0.566750 S\n0.748004 0.024165 0.933250 S\n0.929785 0.889195 0.184229 O\n0.110805 0.070215 0.315771 O\n0.070215 0.110805 0.815771 O\n0.889195 0.929785 0.684229 O\n0.644818 0.790023 0.473099 O\n0.209977 0.355182 0.026901 O\n0.355182 0.209977 0.526901 O\n0.790023 0.644818 0.973099 O\n0.643584 0.950203 0.242302 O\n0.049797 0.356416 0.257698 O\n0.356416 0.049797 0.757698 O\n0.950203 0.643584 0.742302 O\n0.834785 0.502934 0.226781 O\n0.497066 0.165215 0.273219 O\n0.165215 0.497066 0.773219 O\n0.502934 0.834785 0.726781 O\n0.732275 0.712553 0.147016 O\n0.287447 0.267725 0.352984 O\n0.267725 0.287447 0.852984 O\n0.712553 0.732275 0.647016 O\n0.814529 0.665796 0.293787 O\n0.334204 0.185471 0.206213 O\n0.185471 0.334204 0.706213 O\n0.665796 0.814529 0.793787 O\n0.745858 0.021848 0.367271 O\n0.978152 0.254143 0.132729 O\n0.254143 0.978152 0.632729 O\n0.021848 0.745857 0.867271 O\n0.802282 0.988662 0.523352 O\n0.011338 0.197718 0.976648 O\n0.197718 0.011338 0.476648 O\n0.988662 0.802282 0.023352 O\n0.587865 0.057922 0.524206 O\n0.942078 0.412135 0.975794 O\n0.412135 0.942078 0.475794 O\n0.057922 0.587865 0.024206 O\n0.913431 0.728676 0.430673 O\n0.271324 0.086569 0.069327 O\n0.086569 0.271324 0.569327 O\n0.728676 0.913431 0.930673 O\n0.046890 0.856819 0.360863 O\n0.143181 0.953110 0.139137 O\n0.953110 0.143181 0.639137 O\n0.856819 0.046890 0.860863 O\n0.030653 0.724393 0.536665 O\n0.275607 0.969347 0.963335 O\n0.969347 0.275607 0.463335 O\n0.724393 0.030653 0.036665 O\n0.543370 0.714867 0.346606 F\n0.285133 0.456630 0.153394 F\n0.456630 0.285133 0.653394 F\n0.714867 0.543370 0.846606 F\n0.563760 0.566619 0.287382 F\n0.433381 0.436240 0.212618 F\n0.436240 0.433381 0.712618 F\n0.566619 0.563760 0.787382 F\n0.635771 0.528587 0.417895 F\n0.471413 0.364229 0.082105 F\n0.364229 0.471413 0.582105 F\n0.528587 0.635771 0.917895 F\n0.818457 0.222024 0.352562 F\n0.777976 0.181543 0.147438 F\n0.181543 0.777976 0.647438 F\n0.222024 0.818457 0.852562 F\n0.697333 0.253196 0.500129 F\n0.746804 0.302667 0.999871 F\n0.302667 0.746804 0.499871 F\n0.253196 0.697333 0.000129 F\n0.622430 0.282503 0.373443 F\n0.717497 0.377570 0.126557 F\n0.377570 0.717497 0.626557 F\n0.282503 0.622430 0.873443 F\n0.139555 0.628968 0.288678 F\n0.371032 0.860445 0.211322 F\n0.860445 0.371032 0.711322 F\n0.628968 0.139555 0.788678 F\n0.254505 0.626072 0.375192 F\n0.373928 0.745495 0.124808 F\n0.745495 0.373928 0.624808 F\n0.626072 0.254505 0.875192 F\n0.133413 0.514009 0.444763 F\n0.485991 0.866587 0.055237 F\n0.866587 0.485991 0.555237 F\n0.514009 0.133413 0.944763 F\n","nsites":136,"nelements":6,"elements":["Tl","H","C","S","O","F"],"chemical_system":"C-F-H-O-S-Tl","density":2.4983903624661115,"density_atomic":0.07249517416205364,"volume":1875.986940813322,"volume_molar":8.306953986396776,"formula_full":"Tl4 H24 C12 S12 O48 F36","formula_reduced":"TlH6C3S3(O4F3)3","formula_anonymous":"AB3C3D6E9F12","energy":-777.11839844,"energy_per_atom":-5.714105870882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-727.51039844,"band_gap":2.7202,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:48.410000Z","spacegroup":15},{"id":"mp-24066","created_at":"2022-09-04T14:41:07.648559Z","structure_string":"Sr2 H2 Cl2 O2\n1.0\n2.091293 -3.622225 0.000000\n2.091293 3.622225 0.000000\n0.000000 0.000000 10.079665\nSr H Cl O\n2 2 2 2\ndirect\n0.666667 0.333333 0.197224 Sr\n0.333333 0.666667 0.697224 Sr\n0.000000 0.000000 0.860250 H\n0.000000 0.000000 0.360250 H\n0.333333 0.666667 0.010616 Cl\n0.666667 0.333333 0.510616 Cl\n0.000000 0.000000 0.263410 O\n0.000000 0.000000 0.763410 O\n","nsites":8,"nelements":4,"elements":["Sr","H","Cl","O"],"chemical_system":"Cl-H-O-Sr","density":3.0464207072686733,"density_atomic":0.05238700682677007,"volume":152.70962180477073,"volume_molar":11.495485473933684,"formula_full":"Sr2 H2 Cl2 O2","formula_reduced":"SrHClO","formula_anonymous":"ABCD","energy":-43.43648336,"energy_per_atom":-5.42956042,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.83448336,"band_gap":4.9798,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:17.722000Z","spacegroup":186},{"id":"mp-1522797","created_at":"2022-09-04T14:40:19.538751Z","structure_string":"Ba1 Ti1 Nb1 Ga1 O6\n1.0\n-0.000000 -4.042636 -4.042636\n4.042636 -0.000000 -4.042636\n4.042636 -4.042636 0.000000\nBa Ti Nb Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Ga\n0.748240 0.251760 0.251760 O\n0.251760 0.748240 0.748240 O\n0.748240 0.251760 0.748240 O\n0.251760 0.748240 0.251760 O\n0.748240 0.748240 0.251760 O\n0.251760 0.251760 0.748240 O\n","nsites":10,"nelements":5,"elements":["Ba","Ti","Nb","Ga","O"],"chemical_system":"Ba-Ga-Nb-O-Ti","density":5.577400590097919,"density_atomic":0.07567912236828199,"volume":132.13683889377552,"volume_molar":7.957466433997589,"formula_full":"Ba1 Ti1 Nb1 Ga1 O6","formula_reduced":"BaTiNbGaO6","formula_anonymous":"ABCDE6","energy":-81.66716065,"energy_per_atom":-8.166716065,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.54516065,"band_gap":0.6275000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:55.169000Z","spacegroup":216},{"id":"mp-1234154","created_at":"2022-09-04T14:40:43.267916Z","structure_string":"Mg1 Au4 Se4 Cl4 O12\n1.0\n5.255013 0.212361 0.404760\n0.966892 9.933195 1.594917\n0.724760 -0.084663 11.396044\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.528712 0.524489 0.933528 Mg\n0.017129 0.593832 0.159012 Au\n0.959794 0.016979 0.004622 Au\n0.185745 0.373856 0.733252 Au\n0.016538 0.969242 0.501560 Au\n0.777095 0.883884 0.275339 Se\n0.023387 0.742132 0.882386 Se\n0.866532 0.293149 0.124608 Se\n0.223450 0.084249 0.717672 Se\n0.431246 0.542001 0.729655 Cl\n0.769861 0.520270 0.329981 Cl\n0.273630 0.141596 0.447733 Cl\n0.767808 0.794903 0.552539 Cl\n0.697394 0.004056 0.153521 O\n0.642764 0.360635 0.032927 O\n0.033736 0.775268 0.212460 O\n0.085891 0.186181 0.038263 O\n0.090011 0.414202 0.096665 O\n0.821772 0.853340 0.968461 O\n0.228140 0.656271 -0.003721 O\n0.978687 0.216596 0.731025 O\n0.981127 0.979627 0.325328 O\n0.810733 0.634439 0.885909 O\n0.242613 0.005663 0.865173 O\n0.046206 0.964393 0.677103 O\n","nsites":25,"nelements":5,"elements":["Mg","Au","Se","Cl","O"],"chemical_system":"Au-Cl-Mg-O-Se","density":4.11054293032483,"density_atomic":0.04233478571861312,"volume":590.5309209822781,"volume_molar":14.225041317150863,"formula_full":"Mg1 Au4 Se4 Cl4 O12","formula_reduced":"MgAu4Se4(ClO3)4","formula_anonymous":"AB4C4D4E12","energy":-122.04055462,"energy_per_atom":-4.881622184799999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.34055462,"band_gap":1.2076,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.174000Z","spacegroup":1},{"id":"mp-1233908","created_at":"2022-09-04T14:40:16.919893Z","structure_string":"Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.244805 0.027275 -1.113131\n-1.301053 6.900996 -2.191959\n0.235020 0.931896 10.728448\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.218850 0.780719 0.016094 Sr\n0.773680 0.191631 0.946759 Sr\n0.428877 0.025638 0.330165 Mg\n0.026137 0.431746 0.694009 Zn\n0.966483 0.567868 0.259308 Zn\n0.667989 0.892078 0.608509 Sn\n0.256741 0.299918 0.506233 Sn\n0.350547 0.373282 0.209854 P\n0.619173 0.606684 0.783145 P\n0.819388 0.941321 0.221611 P\n0.199442 0.029579 0.754856 P\n0.855394 0.535596 0.856111 O\n0.624863 0.436339 0.194984 O\n0.679122 0.824576 0.796701 O\n0.965639 0.146260 0.733858 O\n0.379578 0.560358 0.836551 O\n0.090819 0.833101 0.661264 O\n0.834041 0.122289 0.329460 O\n0.266784 0.036735 0.901466 O\n0.311231 0.159746 0.193599 O\n0.817032 0.958360 0.081707 O\n0.145882 0.435017 0.108761 O\n0.285138 0.475876 0.345993 O\n0.595829 0.512447 0.634764 O\n0.563450 0.817892 0.220655 O\n0.056926 0.836171 0.263055 O\n0.439062 0.122473 0.716777 O\n","nsites":27,"nelements":6,"elements":["Sr","Mg","Zn","Sn","P","O"],"chemical_system":"Mg-O-P-Sn-Sr-Zn","density":3.909232798697513,"density_atomic":0.0670733162373388,"volume":402.5445812826751,"volume_molar":8.978444928368633,"formula_full":"Sr2 Mg1 Zn2 Sn2 P4 O16","formula_reduced":"Sr2MgZn2Sn2(PO4)4","formula_anonymous":"AB2C2D2E4F16","energy":-185.88588613,"energy_per_atom":-6.884662449259259,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.89388613,"band_gap":2.2433,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.230000Z","spacegroup":1},{"id":"mp-1522073","created_at":"2022-09-04T14:40:54.178481Z","structure_string":"Ba4 Sr4 Sm4 Nb4 O24\n1.0\n8.530866 0.000000 0.000000\n0.000000 8.537057 0.000000\n0.000000 0.000000 8.539439\nBa Sr Sm Nb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.251650 0.250444 0.251993 Sm\n0.748350 0.749556 0.251993 Sm\n0.748350 0.250444 0.748007 Sm\n0.251650 0.749556 0.748007 Sm\n0.746501 0.749107 0.750098 Nb\n0.253499 0.250893 0.750098 Nb\n0.253499 0.749107 0.249902 Nb\n0.746501 0.250893 0.249902 Nb\n0.982201 0.221638 0.273580 O\n0.017799 0.778362 0.273580 O\n0.017799 0.221638 0.726420 O\n0.982201 0.778362 0.726420 O\n0.285179 0.983149 0.217650 O\n0.285179 0.016851 0.782350 O\n0.714821 0.016851 0.217650 O\n0.714821 0.983149 0.782350 O\n0.225321 0.277815 0.984236 O\n0.774679 0.277815 0.015764 O\n0.225321 0.722185 0.015764 O\n0.774679 0.722185 0.984236 O\n0.516543 0.293881 0.217376 O\n0.483457 0.706119 0.217376 O\n0.483457 0.293881 0.782624 O\n0.516543 0.706119 0.782624 O\n0.219509 0.517342 0.291035 O\n0.219509 0.482658 0.708965 O\n0.780491 0.482658 0.291035 O\n0.780491 0.517342 0.708965 O\n0.289617 0.213518 0.518871 O\n0.710383 0.213518 0.481129 O\n0.289617 0.786482 0.481129 O\n0.710383 0.786482 0.518871 O\n","nsites":40,"nelements":5,"elements":["Ba","Sr","Sm","Nb","O"],"chemical_system":"Ba-Nb-O-Sm-Sr","density":6.025860268876366,"density_atomic":0.06431752875996846,"volume":621.9144418511333,"volume_molar":9.3631407737609,"formula_full":"Ba4 Sr4 Sm4 Nb4 O24","formula_reduced":"BaSrSmNbO6","formula_anonymous":"ABCDE6","energy":-328.2874346,"energy_per_atom":-8.207185865,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-311.7994346,"band_gap":2.9738,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:01.718000Z","spacegroup":16},{"id":"mp-626553","created_at":"2022-09-04T14:42:21.133759Z","structure_string":"Ca2 H32 O20\n1.0\n6.247350 0.000000 0.000000\n0.422729 6.487845 0.000000\n0.148171 0.330655 10.864573\nCa H O\n2 32 20\ndirect\n0.981924 0.979318 0.761081 Ca\n0.029870 0.999635 0.232782 Ca\n0.286237 0.230394 0.653378 H\n0.424582 0.023070 0.627635 H\n0.614734 0.751581 0.661219 H\n0.681652 0.868353 0.535502 H\n0.025267 0.535492 0.636868 H\n0.146665 0.690847 0.549537 H\n0.729277 0.365793 0.656455 H\n0.862440 0.291521 0.537609 H\n0.383449 0.719993 0.138647 H\n0.310653 0.874807 0.022893 H\n0.644352 0.280640 0.157582 H\n0.705614 0.123519 0.049935 H\n0.294239 0.383464 0.143693 H\n0.049011 0.452471 0.126517 H\n0.733760 0.624461 0.151435 H\n0.893928 0.695605 0.043573 H\n0.619493 0.719538 0.357360 H\n0.578282 0.960932 0.352225 H\n0.376053 0.287535 0.349466 H\n0.284784 0.138073 0.454570 H\n0.714413 0.378924 0.357252 H\n0.976657 0.352541 0.344147 H\n0.033594 0.642240 0.372984 H\n0.294154 0.631623 0.359609 H\n0.548284 0.038239 0.884153 H\n0.634243 0.270602 0.876610 H\n0.266482 0.150005 0.856925 H\n0.406879 0.774449 0.865040 H\n0.025991 0.574287 0.864048 H\n0.762389 0.605249 0.866733 H\n0.154934 0.303822 0.945232 H\n0.364326 0.554023 0.710862 H\n0.279874 0.098011 0.613515 O\n0.662447 0.886191 0.627028 O\n0.121820 0.652338 0.638035 O\n0.872382 0.308708 0.628769 O\n0.302317 0.853774 0.116237 O\n0.725098 0.145125 0.138914 O\n0.152226 0.329125 0.120802 O\n0.880498 0.679087 0.135065 O\n0.685669 0.852198 0.379764 O\n0.302696 0.154508 0.363940 O\n0.852659 0.290784 0.382355 O\n0.158666 0.720276 0.388555 O\n0.682941 0.118441 0.887552 O\n0.324770 0.907297 0.875174 O\n0.909578 0.677404 0.882067 O\n0.161248 0.274473 0.856209 O\n0.522790 0.523703 0.719077 O\n0.514221 0.500721 0.188233 O\n0.503585 0.504999 0.325861 O\n0.561856 0.517164 0.853458 O\n","nsites":54,"nelements":3,"elements":["Ca","H","O"],"chemical_system":"Ca-H-O","density":1.6305115850847476,"density_atomic":0.12262663032582281,"volume":440.36111778102605,"volume_molar":4.9109567342745875,"formula_full":"Ca2 H32 O20","formula_reduced":"Ca(H8O5)2","formula_anonymous":"AB10C16","energy":-284.72573935,"energy_per_atom":-5.272698876851853,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.98573935,"band_gap":3.3637,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:50.511000Z","spacegroup":1}]}