{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10167","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10165","results":[{"id":"mp-1046989","created_at":"2022-09-04T14:40:42.319876Z","structure_string":"Ca4 Al2 Mo2 O10\n1.0\n2.967028 7.707604 0.000000\n-2.967028 7.707604 0.000000\n0.000000 1.924344 5.316070\nCa Al Mo O\n4 2 2 10\ndirect\n0.656103 0.074553 0.921722 Ca\n0.921173 0.348270 0.582313 Ca\n0.348270 0.921173 0.082313 Ca\n0.074553 0.656103 0.421722 Ca\n0.333590 0.671032 0.707490 Al\n0.671032 0.333590 0.207490 Al\n0.499768 0.001742 0.503732 Mo\n0.001742 0.499768 0.003732 Mo\n0.423080 0.584305 0.394503 O\n0.584305 0.423080 0.894503 O\n0.724957 0.074125 0.327614 O\n0.273028 0.929701 0.686299 O\n0.074125 0.724957 0.827614 O\n0.929701 0.273028 0.186299 O\n0.794632 0.669782 0.703125 O\n0.332460 0.207008 0.804331 O\n0.207008 0.332460 0.304331 O\n0.669782 0.794632 0.203125 O\n","nsites":18,"nelements":4,"elements":["Ca","Al","Mo","O"],"chemical_system":"Al-Ca-Mo-O","density":3.8665014411974936,"density_atomic":0.0740305166468008,"volume":243.1429742126197,"volume_molar":8.134673419519146,"formula_full":"Ca4 Al2 Mo2 O10","formula_reduced":"Ca2AlMoO5","formula_anonymous":"ABC2D5","energy":-139.80339862,"energy_per_atom":-7.766855478888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-126.52939862,"band_gap":1.6287000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9995554,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.613000Z","spacegroup":9},{"id":"mp-1266342","created_at":"2022-09-04T14:40:42.337504Z","structure_string":"Na11 Zr8 Si7 P5 O48\n1.0\n7.982671 -0.019137 4.467756\n2.761166 7.505062 4.460826\n0.016862 -0.005682 18.555497\nNa Zr Si P O\n11 8 7 5 48\ndirect\n0.242755 0.099430 0.157673 Na\n0.533804 0.009884 0.258231 Na\n0.621346 0.410470 0.112678 Na\n0.251693 0.082802 0.659174 Na\n0.376940 0.611820 0.380099 Na\n0.519848 0.006750 0.758164 Na\n0.953913 0.677949 0.034441 Na\n0.594329 0.402758 0.626250 Na\n0.380977 0.609118 0.880606 Na\n0.996835 0.471584 0.489957 Na\n0.919689 0.751587 0.585285 Na\n0.144093 0.649477 0.282212 Zr\n0.653372 0.145076 0.028032 Zr\n0.145160 0.646907 0.784744 Zr\n0.349512 0.856828 0.468839 Zr\n0.645302 0.150311 0.526269 Zr\n0.846866 0.348751 0.225830 Zr\n0.343988 0.854314 0.973073 Zr\n0.852193 0.352355 0.722514 Zr\n0.248815 0.467278 0.122045 Si\n0.046073 0.951147 0.375994 Si\n0.458917 0.252273 0.369033 Si\n0.529582 0.753519 0.130502 Si\n0.251680 0.462945 0.622931 Si\n0.054470 0.959291 0.872397 Si\n0.536887 0.748776 0.629147 Si\n0.953300 0.042311 0.128487 P\n0.745575 0.532180 0.385196 P\n0.468859 0.248776 0.868034 P\n0.955870 0.041112 0.627960 P\n0.744870 0.542087 0.878534 P\n0.112212 0.999453 0.047361 O\n0.005078 0.115021 0.289010 O\n0.069454 0.432378 0.145298 O\n0.268866 0.632464 0.028136 O\n0.109050 0.998588 0.546046 O\n0.421667 0.283646 0.112402 O\n0.242791 0.519538 0.196018 O\n0.056979 0.763002 0.379669 O\n0.009685 0.121091 0.785368 O\n0.275210 0.426566 0.368338 O\n0.429396 0.074291 0.388241 O\n0.068122 0.436639 0.642545 O\n0.486198 0.759647 0.052785 O\n0.773220 0.083039 0.120748 O\n0.355104 0.746026 0.219425 O\n0.618658 0.287386 0.276256 O\n0.238988 0.921607 0.375799 O\n0.511914 0.233369 0.447657 O\n0.274483 0.625487 0.530309 O\n0.559367 0.937960 0.105293 O\n0.712158 0.584389 0.140522 O\n0.417299 0.272209 0.621430 O\n0.945654 0.211220 0.132357 O\n0.237278 0.518665 0.698129 O\n0.759270 0.469033 0.317644 O\n0.074662 0.767163 0.875553 O\n0.586113 0.710080 0.383347 O\n0.297643 0.414159 0.863339 O\n0.438686 0.079800 0.889144 O\n0.707016 0.390497 0.477280 O\n0.484407 0.766263 0.552434 O\n0.776153 0.062842 0.628214 O\n0.368912 0.729247 0.720637 O\n0.619214 0.277982 0.778151 O\n0.244538 0.937539 0.871598 O\n0.524574 0.236010 0.938299 O\n0.917492 0.556280 0.364764 O\n0.572052 0.924803 0.611752 O\n0.722821 0.576546 0.633480 O\n0.977540 0.882679 0.211026 O\n0.942808 0.220106 0.626090 O\n0.754876 0.489879 0.806841 O\n0.582656 0.717366 0.881386 O\n0.884724 0.000501 0.463570 O\n0.710697 0.392699 0.966512 O\n0.916550 0.569244 0.854850 O\n0.996692 0.889940 0.710297 O\n0.889561 0.999799 0.960319 O\n","nsites":79,"nelements":5,"elements":["Na","Zr","Si","P","O"],"chemical_system":"Na-O-P-Si-Zr","density":3.1384691888984997,"density_atomic":0.07102950335036105,"volume":1112.2138868171944,"volume_molar":8.478365293215003,"formula_full":"Na11 Zr8 Si7 P5 O48","formula_reduced":"Na11Zr8Si7P5O48","formula_anonymous":"A5B7C8D11E48","energy":-633.33404706,"energy_per_atom":-8.016886671645569,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-600.35804706,"band_gap":0.0009999999999994,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005523,"is_theoretical":true,"updated_at":"2021-11-28T01:35:06.869000Z","spacegroup":1},{"id":"mp-867978","created_at":"2022-09-04T14:40:42.344507Z","structure_string":"Sm1 In1 Rh2\n1.0\n0.000000 3.369072 3.369072\n3.369072 0.000000 3.369072\n3.369072 3.369072 0.000000\nSm In Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n","nsites":4,"nelements":3,"elements":["Sm","In","Rh"],"chemical_system":"In-Rh-Sm","density":10.225839902592972,"density_atomic":0.05229969048442388,"volume":76.48228819234212,"volume_molar":11.514677628529256,"formula_full":"Sm1 In1 Rh2","formula_reduced":"SmInRh2","formula_anonymous":"ABC2","energy":-24.82891052,"energy_per_atom":-6.20722763,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.82891052,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001338,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.172000Z","spacegroup":225},{"id":"mp-1209225","created_at":"2022-09-04T14:40:42.356598Z","structure_string":"Rb4 Nd4 F16\n1.0\n3.798277 0.000000 0.000000\n0.000000 6.440739 0.000000\n0.000000 0.000000 16.362729\nRb Nd F\n4 4 16\ndirect\n0.250000 0.725925 0.699830 Rb\n0.750000 0.274075 0.300170 Rb\n0.750000 0.774075 0.199830 Rb\n0.250000 0.225925 0.800170 Rb\n0.250000 0.251177 0.057639 Nd\n0.750000 0.748823 0.942361 Nd\n0.750000 0.248823 0.557639 Nd\n0.250000 0.751177 0.442361 Nd\n0.250000 0.612861 0.870894 F\n0.750000 0.387139 0.129106 F\n0.750000 0.887139 0.370894 F\n0.250000 0.112861 0.629106 F\n0.250000 0.629908 0.035527 F\n0.750000 0.370092 0.964473 F\n0.750000 0.870092 0.535527 F\n0.250000 0.129908 0.464473 F\n0.250000 0.500722 0.554337 F\n0.750000 0.499278 0.445663 F\n0.750000 0.999278 0.054337 F\n0.250000 0.000722 0.945663 F\n0.250000 0.597532 0.314669 F\n0.750000 0.402468 0.685331 F\n0.750000 0.902468 0.814669 F\n0.250000 0.097532 0.185331 F\n","nsites":24,"nelements":3,"elements":["Rb","Nd","F"],"chemical_system":"F-Nd-Rb","density":5.072608021037989,"density_atomic":0.05995607164556824,"volume":400.2930702644526,"volume_molar":10.044255059937932,"formula_full":"Rb4 Nd4 F16","formula_reduced":"RbNdF4","formula_anonymous":"ABC4","energy":-148.53922848,"energy_per_atom":-6.18913452,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.14722848,"band_gap":6.8626000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002916,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.504000Z","spacegroup":62},{"id":"mp-1206508","created_at":"2022-09-04T14:40:42.364501Z","structure_string":"Pr2 Mn1 Sb3\n1.0\n9.491250 0.000000 0.000000\n0.000000 9.491250 0.000000\n0.000000 0.000000 41.415966\nPr Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243044 Pr\n0.500000 0.500000 0.756956 Pr\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.691121 Sb\n0.500000 0.500000 0.308879 Sb\n0.500000 0.500000 0.000000 Sb\n","nsites":6,"nelements":3,"elements":["Pr","Mn","Sb"],"chemical_system":"Mn-Pr-Sb","density":0.31245840886800474,"density_atomic":0.0016081873038372738,"volume":3730.9086980623974,"volume_molar":374.46762237400156,"formula_full":"Pr2 Mn1 Sb3","formula_reduced":"Pr2MnSb3","formula_anonymous":"AB2C3","energy":-17.26462318,"energy_per_atom":-2.877437196666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.68862318,"band_gap":0.0945,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9794876,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.279000Z","spacegroup":123},{"id":"mp-1096680","created_at":"2022-09-04T14:40:42.367484Z","structure_string":"Li1 Ca1 Hg2\n1.0\n-6.141254 6.237536 8.802758\n6.141254 -6.237536 8.802758\n6.141254 6.237536 -8.802758\nLi Ca Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.225422 0.225422 Hg\n0.000000 0.774578 0.774578 Hg\n","nsites":4,"nelements":3,"elements":["Li","Ca","Hg"],"chemical_system":"Ca-Hg-Li","density":0.5517865389777867,"density_atomic":0.002965590024382735,"volume":1348.8041054604537,"volume_molar":203.06720451871843,"formula_full":"Li1 Ca1 Hg2","formula_reduced":"LiCaHg2","formula_anonymous":"ABC2","energy":-1.94900028,"energy_per_atom":-0.48725007,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.94900028,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0777545,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.713000Z","spacegroup":71},{"id":"mp-729468","created_at":"2022-09-04T14:40:42.370923Z","structure_string":"Zr8 N16 F48\n1.0\n6.587741 0.000000 0.000000\n0.000000 12.909066 0.000000\n0.000000 0.000000 17.825820\nZr N F\n8 16 48\ndirect\n0.524169 0.006040 0.670392 Zr\n0.475831 0.506040 0.329608 Zr\n0.524169 0.506040 0.829608 Zr\n0.475831 0.006040 0.170392 Zr\n0.950330 0.996020 0.582224 Zr\n0.049670 0.496020 0.417776 Zr\n0.950330 0.496020 0.917776 Zr\n0.049670 0.996020 0.082224 Zr\n0.125447 0.655255 0.663008 N\n0.874553 0.155255 0.336992 N\n0.125447 0.155255 0.836992 N\n0.874553 0.655255 0.163008 N\n0.691901 0.357298 0.551467 N\n0.308099 0.857298 0.448533 N\n0.691901 0.857298 0.948533 N\n0.308099 0.357298 0.051467 N\n0.241859 0.310213 0.663812 N\n0.758141 0.810213 0.336188 N\n0.241859 0.810213 0.836188 N\n0.758141 0.310213 0.163812 N\n0.644029 0.677861 0.576606 N\n0.355971 0.177861 0.423394 N\n0.644029 0.177861 0.923394 N\n0.355971 0.677861 0.076606 N\n0.234879 0.048901 0.624719 F\n0.765121 0.548901 0.375281 F\n0.234879 0.548901 0.875281 F\n0.765121 0.048901 0.124719 F\n0.466744 0.136534 0.479319 F\n0.533256 0.636534 0.520681 F\n0.466744 0.636534 0.020681 F\n0.533256 0.136534 0.979319 F\n0.495463 0.084194 0.761158 F\n0.504537 0.584194 0.238842 F\n0.495463 0.584194 0.738842 F\n0.504537 0.084194 0.261158 F\n0.412799 0.871879 0.691261 F\n0.587201 0.371879 0.308739 F\n0.412799 0.371879 0.808739 F\n0.587201 0.871879 0.191261 F\n0.344532 0.896680 0.852960 F\n0.655468 0.396680 0.147040 F\n0.344532 0.396680 0.647040 F\n0.655468 0.896680 0.352960 F\n0.646098 0.952307 0.562104 F\n0.353902 0.452307 0.437896 F\n0.646098 0.452307 0.937896 F\n0.353902 0.952307 0.062104 F\n0.750122 0.115446 0.625170 F\n0.249878 0.615446 0.374830 F\n0.750122 0.615446 0.874830 F\n0.249878 0.115446 0.125170 F\n0.815210 0.949417 0.692581 F\n0.184790 0.449417 0.307419 F\n0.815210 0.449417 0.807419 F\n0.184790 0.949417 0.192581 F\n0.148089 0.845599 0.402889 F\n0.851911 0.345599 0.597111 F\n0.148089 0.345599 0.097111 F\n0.851911 0.845599 0.902889 F\n0.992686 0.050545 0.483160 F\n0.007314 0.550545 0.516840 F\n0.992686 0.550545 0.016840 F\n0.007314 0.050545 0.983160 F\n0.039088 0.854993 0.575295 F\n0.960912 0.354993 0.424705 F\n0.039088 0.354993 0.924705 F\n0.960912 0.854993 0.075295 F\n0.012482 0.094402 0.791838 F\n0.987518 0.594402 0.208162 F\n0.012482 0.594402 0.708162 F\n0.987518 0.094402 0.291838 F\n","nsites":72,"nelements":3,"elements":["Zr","N","F"],"chemical_system":"F-N-Zr","density":2.0438008784545296,"density_atomic":0.047495410109063045,"volume":1515.9359574886796,"volume_molar":12.679416276586394,"formula_full":"Zr8 N16 F48","formula_reduced":"Zr(NF3)2","formula_anonymous":"AB2C6","energy":-418.79355951,"energy_per_atom":-5.816577215416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.61755951,"band_gap":2.3565,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.230662,"is_theoretical":true,"updated_at":"2021-11-28T01:35:09.106000Z","spacegroup":29},{"id":"mp-831244","created_at":"2022-09-04T14:40:42.373820Z","structure_string":"Li8 Mn4 Si16 O40\n1.0\n7.182329 0.000000 0.000000\n0.000000 9.582975 0.000000\n0.000000 0.000000 14.378525\nLi Mn Si O\n8 4 16 40\ndirect\n0.683624 0.090008 0.829641 Li\n0.072755 0.155055 0.534272 Li\n0.572755 0.344945 0.465728 Li\n0.183624 0.409992 0.170359 Li\n0.316376 0.590008 0.670359 Li\n0.927245 0.655055 0.965728 Li\n0.427245 0.844945 0.034272 Li\n0.816376 0.909992 0.329641 Li\n0.010710 0.198728 0.343928 Mn\n0.510710 0.301272 0.656072 Mn\n0.989290 0.698728 0.156072 Mn\n0.489290 0.801272 0.843928 Mn\n0.464043 0.027034 0.563019 Si\n0.240438 0.064592 0.895692 Si\n0.317315 0.094965 0.212745 Si\n0.737743 0.129566 0.174675 Si\n0.237743 0.370434 0.825325 Si\n0.817315 0.405035 0.787255 Si\n0.740438 0.435408 0.104308 Si\n0.964043 0.472966 0.436981 Si\n0.535957 0.527034 0.936981 Si\n0.759562 0.564592 0.604308 Si\n0.682685 0.594965 0.287255 Si\n0.262257 0.629566 0.325325 Si\n0.762257 0.870434 0.674675 Si\n0.182685 0.905035 0.712745 Si\n0.259562 0.935408 0.395692 Si\n0.035957 0.972966 0.063019 Si\n0.129470 0.992154 0.807522 O\n0.199890 0.985838 0.144524 O\n0.083737 0.028043 0.428205 O\n0.829386 0.011780 0.104593 O\n0.084369 0.083202 0.978967 O\n0.512229 0.124616 0.157157 O\n0.794491 0.096816 0.280705 O\n0.460046 0.189507 0.533205 O\n0.313885 0.217859 0.860783 O\n0.201556 0.234895 0.236507 O\n0.701556 0.265105 0.763493 O\n0.813885 0.282141 0.139217 O\n0.960046 0.310493 0.466795 O\n0.294491 0.403184 0.719295 O\n0.012229 0.375384 0.842843 O\n0.584369 0.416798 0.021033 O\n0.329386 0.488220 0.895407 O\n0.583737 0.471957 0.571795 O\n0.699890 0.514162 0.855476 O\n0.629470 0.507846 0.192478 O\n0.870530 0.492154 0.692478 O\n0.800110 0.485838 0.355476 O\n0.916263 0.528043 0.071795 O\n0.170614 0.511780 0.395407 O\n0.915631 0.583202 0.521033 O\n0.487771 0.624616 0.342843 O\n0.205509 0.596816 0.219295 O\n0.539954 0.689507 0.966795 O\n0.686115 0.717859 0.639217 O\n0.798444 0.734895 0.263493 O\n0.298444 0.765105 0.736507 O\n0.186115 0.782141 0.360783 O\n0.039954 0.810493 0.033205 O\n0.705509 0.903184 0.780705 O\n0.987771 0.875384 0.657157 O\n0.415631 0.916798 0.478967 O\n0.670614 0.988220 0.604593 O\n0.416263 0.971957 0.928205 O\n0.300110 0.014162 0.644524 O\n0.370530 0.007846 0.307522 O\n","nsites":68,"nelements":4,"elements":["Li","Mn","Si","O"],"chemical_system":"Li-Mn-O-Si","density":2.2897189206607536,"density_atomic":0.06871142030589894,"volume":989.6462581804925,"volume_molar":8.764395690250334,"formula_full":"Li8 Mn4 Si16 O40","formula_reduced":"Li2Mn(Si2O5)2","formula_anonymous":"AB2C4D10","energy":-535.41349974,"energy_per_atom":-7.873727937352942,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-501.26149974,"band_gap":3.6361,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":19.9997211,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.762000Z","spacegroup":19},{"id":"mp-33397","created_at":"2022-09-04T14:40:42.389669Z","structure_string":"Cd1 Ga2 Se4\n1.0\n-2.793554 2.793554 5.323385\n2.793554 -2.793554 5.323385\n2.793554 2.793554 -5.323385\nCd Ga Se\n1 2 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.231077 0.231077 0.000000 Se\n0.519131 0.019131 0.500000 Se\n0.768923 0.768923 0.000000 Se\n0.980869 0.480869 0.500000 Se\n","nsites":7,"nelements":3,"elements":["Cd","Ga","Se"],"chemical_system":"Cd-Ga-Se","density":5.672881179901422,"density_atomic":0.04212462333665502,"volume":166.17359267658787,"volume_molar":14.296010938475963,"formula_full":"Cd1 Ga2 Se4","formula_reduced":"Cd(GaSe2)2","formula_anonymous":"AB2C4","energy":-25.03461531,"energy_per_atom":-3.5763736157142856,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.14661531,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001251,"is_theoretical":true,"updated_at":"2021-11-28T01:35:06.259000Z","spacegroup":119},{"id":"mp-1207891","created_at":"2022-09-04T14:40:42.459456Z","structure_string":"Y12 Al12 Cr8 O48\n1.0\n-6.141696 6.141696 6.141696\n6.141696 -6.141696 6.141696\n6.141696 6.141696 -6.141696\nY Al Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.476452 0.377592 0.292214 O\n0.523548 0.622408 0.707786 O\n0.585378 0.184238 0.207786 O\n0.914622 0.122408 0.598860 O\n0.292214 0.476452 0.377592 O\n0.315762 0.914622 0.292214 O\n0.414622 0.815762 0.792214 O\n0.085378 0.877592 0.401140 O\n0.707786 0.523548 0.622408 O\n0.684238 0.085378 0.707786 O\n0.023548 0.315762 0.901140 O\n0.207786 0.585378 0.184238 O\n0.122408 0.023548 0.207786 O\n0.976452 0.684238 0.098860 O\n0.792214 0.414622 0.815762 O\n0.877592 0.976452 0.792214 O\n0.598860 0.914622 0.122408 O\n0.184238 0.476452 0.598860 O\n0.401140 0.085378 0.877592 O\n0.815762 0.523548 0.401140 O\n0.901140 0.023548 0.315762 O\n0.377592 0.585378 0.901140 O\n0.098860 0.976452 0.684238 O\n0.622408 0.414622 0.098860 O\n0.377592 0.292214 0.476452 O\n0.585378 0.901140 0.377592 O\n0.622408 0.707786 0.523548 O\n0.414622 0.098860 0.622408 O\n0.122408 0.598860 0.914622 O\n0.023548 0.207786 0.122408 O\n0.877592 0.401140 0.085378 O\n0.976452 0.792214 0.877592 O\n0.315762 0.901140 0.023548 O\n0.914622 0.292214 0.315762 O\n0.684238 0.098860 0.976452 O\n0.085378 0.707786 0.684238 O\n0.184238 0.207786 0.585378 O\n0.476452 0.598860 0.184238 O\n0.815762 0.792214 0.414622 O\n0.523548 0.401140 0.815762 O\n0.292214 0.315762 0.914622 O\n0.707786 0.684238 0.085378 O\n0.207786 0.122408 0.023548 O\n0.792214 0.877592 0.976452 O\n0.901140 0.377592 0.585378 O\n0.098860 0.622408 0.414622 O\n0.598860 0.184238 0.476452 O\n0.401140 0.815762 0.523548 O\n","nsites":80,"nelements":4,"elements":["Y","Al","Cr","O"],"chemical_system":"Al-Cr-O-Y","density":4.613515781687883,"density_atomic":0.08633065729692102,"volume":926.6696502130443,"volume_molar":6.975668839503646,"formula_full":"Y12 Al12 Cr8 O48","formula_reduced":"Y3Al3Cr2O12","formula_anonymous":"A2B3C3D12","energy":-710.9718778499998,"energy_per_atom":-8.887148473124999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-662.00387785,"band_gap":3.5074,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.067166,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.703000Z","spacegroup":230},{"id":"mp-697618","created_at":"2022-09-04T14:40:42.614636Z","structure_string":"Na8 Al8 Si8 O32\n1.0\n-9.725804 0.000000 0.000000\n4.862902 -8.422794 0.000000\n0.000000 0.000000 9.681573\nNa Al Si O\n8 8 8 32\ndirect\n0.434693 0.589194 0.512028 Na\n0.565307 0.410806 0.012028 Na\n0.410806 0.023888 0.012028 Na\n0.589194 0.976112 0.512028 Na\n0.976112 0.434693 0.512028 Na\n0.000000 0.000000 0.988447 Na\n0.023888 0.565307 0.012028 Na\n0.000000 0.000000 0.488447 Na\n0.240965 0.082953 0.316847 Al\n0.917047 0.323918 0.816847 Al\n0.759035 0.917047 0.816847 Al\n0.082953 0.676082 0.316847 Al\n0.676082 0.240965 0.316847 Al\n0.333333 0.333333 0.827155 Al\n0.666667 0.666667 0.327155 Al\n0.323918 0.759035 0.816847 Al\n0.666667 0.666667 0.676548 Si\n0.333333 0.333333 0.176548 Si\n0.690177 0.193842 0.744561 Si\n0.884019 0.309823 0.244561 Si\n0.309823 0.806158 0.244561 Si\n0.115981 0.690177 0.744561 Si\n0.193842 0.115981 0.744561 Si\n0.806158 0.884019 0.244561 Si\n0.493252 0.668794 0.274956 O\n0.986894 0.251586 0.087858 O\n0.193898 0.771898 0.348247 O\n0.806102 0.228102 0.848247 O\n0.331206 0.162046 0.774956 O\n0.837954 0.493252 0.274956 O\n0.162046 0.506748 0.774956 O\n0.932283 0.388111 0.989412 O\n0.013106 0.748414 0.587858 O\n0.666667 0.666667 0.507728 O\n0.388111 0.679606 0.989412 O\n0.496172 0.328365 0.226516 O\n0.327857 0.174953 0.225970 O\n0.611889 0.320394 0.489412 O\n0.965795 0.806102 0.848247 O\n0.748414 0.238479 0.587858 O\n0.320394 0.067717 0.489412 O\n0.034205 0.193898 0.348247 O\n0.671635 0.824537 0.726516 O\n0.238479 0.013106 0.587858 O\n0.824537 0.503828 0.726516 O\n0.761521 0.986894 0.087858 O\n0.506748 0.331206 0.774956 O\n0.503828 0.671635 0.726516 O\n0.228102 0.965795 0.848247 O\n0.771898 0.034205 0.348247 O\n0.679606 0.932283 0.989412 O\n0.251586 0.761521 0.087858 O\n0.175463 0.496172 0.226516 O\n0.668794 0.837954 0.274956 O\n0.067717 0.611889 0.489412 O\n0.333333 0.333333 0.007728 O\n","nsites":56,"nelements":4,"elements":["Na","Al","Si","O"],"chemical_system":"Al-Na-O-Si","density":2.3793930131465117,"density_atomic":0.07060905681933878,"volume":793.0993915310653,"volume_molar":8.528850307982905,"formula_full":"Na8 Al8 Si8 O32","formula_reduced":"NaAlSiO4","formula_anonymous":"ABCD4","energy":-180.55399295,"energy_per_atom":-3.2241784455357143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.40199295,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.6513401,"is_theoretical":true,"updated_at":"2021-11-28T01:35:03.492000Z","spacegroup":4},{"id":"mp-1028919","created_at":"2022-09-04T14:40:53.446024Z","structure_string":"Te4 Mo2 W2 Se2 S2\n1.0\n1.698819 -2.942442 0.000000\n1.698819 2.942442 0.000000\n0.000000 0.000000 40.448430\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.706131 Te\n0.666667 0.333333 0.421420 Te\n0.666667 0.333333 0.514148 Te\n0.333333 0.666667 0.612934 Te\n0.333333 0.666667 0.467772 Mo\n0.666667 0.333333 0.281679 Mo\n0.333333 0.666667 0.093896 W\n0.666667 0.333333 0.659545 W\n0.666667 0.333333 0.052980 Se\n0.666667 0.333333 0.134840 Se\n0.333333 0.666667 0.318841 S\n0.333333 0.666667 0.244562 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.305524044250125,"density_atomic":0.029675261904548878,"volume":404.3772229744175,"volume_molar":20.293471307415402,"formula_full":"Te4 Mo2 W2 Se2 S2","formula_reduced":"Te2MoWSeS","formula_anonymous":"ABCDE2","energy":-83.73829748,"energy_per_atom":-6.978191456666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.10029748,"band_gap":1.2454,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001241,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.365000Z","spacegroup":156}]}