{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10180","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume&page=10178","results":[{"id":"mp-866661","created_at":"2022-09-04T14:39:18.558573Z","structure_string":"K6 Dy2 As4 S16\n1.0\n9.478940 5.293195 0.000000\n-9.478940 5.293195 0.000000\n0.000000 4.181420 7.994414\nK Dy As S\n6 2 4 16\ndirect\n0.261573 0.738427 0.750000 K\n0.738427 0.261573 0.250000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.995544 0.004456 0.250000 K\n0.004456 0.995544 0.750000 K\n0.243413 0.756587 0.250000 Dy\n0.756587 0.243413 0.750000 Dy\n0.656865 0.902649 0.100535 As\n0.097351 0.343135 0.399465 As\n0.343135 0.097351 0.899465 As\n0.902649 0.656865 0.600535 As\n0.471621 0.124517 0.060972 S\n0.875483 0.528379 0.439028 S\n0.528379 0.875483 0.939028 S\n0.124517 0.471621 0.560972 S\n0.135216 0.844223 0.024112 S\n0.155777 0.864784 0.475888 S\n0.864784 0.155777 0.975888 S\n0.844223 0.135216 0.524112 S\n0.736835 0.757660 0.125879 S\n0.242340 0.263165 0.374121 S\n0.263165 0.242340 0.874121 S\n0.757660 0.736835 0.625879 S\n0.146916 0.500662 0.155916 S\n0.499338 0.853084 0.344084 S\n0.853084 0.499338 0.844084 S\n0.500662 0.146916 0.655916 S\n","nsites":28,"nelements":4,"elements":["K","Dy","As","S"],"chemical_system":"As-Dy-K-S","density":2.8405928473233093,"density_atomic":0.03490307840726284,"volume":802.2215024498697,"volume_molar":17.253895744470714,"formula_full":"K6 Dy2 As4 S16","formula_reduced":"K3Dy(AsS4)2","formula_anonymous":"AB2C3D8","energy":-133.94752554,"energy_per_atom":-4.783840197857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.89952554,"band_gap":1.3716,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002862,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.823000Z","spacegroup":15},{"id":"mp-555144","created_at":"2022-09-04T14:46:33.421740Z","structure_string":"Ba8 Al8 F40\n1.0\n19.850392 0.000000 0.000000\n0.000000 5.248801 0.000000\n0.000000 4.899231 7.699625\nBa Al F\n8 8 40\ndirect\n0.459356 0.545665 0.240898 Ba\n0.269764 0.782222 0.478726 Ba\n0.540644 0.454335 0.759102 Ba\n0.769764 0.217778 0.021274 Ba\n0.959356 0.454335 0.259102 Ba\n0.730236 0.217778 0.521274 Ba\n0.230236 0.782222 0.978726 Ba\n0.040644 0.545665 0.740898 Ba\n0.131294 0.282361 0.469428 Al\n0.608078 0.918315 0.349914 Al\n0.391922 0.081685 0.650086 Al\n0.868706 0.717639 0.530572 Al\n0.891922 0.918315 0.849914 Al\n0.108078 0.081685 0.150086 Al\n0.368706 0.282361 0.969428 Al\n0.631294 0.717639 0.030572 Al\n0.154697 0.455282 0.585142 F\n0.159548 0.915051 0.642630 F\n0.711132 0.631783 0.143471 F\n0.340452 0.915051 0.142630 F\n0.454086 0.211793 0.055069 F\n0.383457 0.067607 0.457272 F\n0.018535 0.133193 0.118214 F\n0.899859 0.896425 0.652366 F\n0.981465 0.866807 0.881786 F\n0.845303 0.544718 0.414858 F\n0.288868 0.368217 0.856529 F\n0.381676 0.485733 0.515181 F\n0.399859 0.103575 0.847634 F\n0.404164 0.659034 0.785588 F\n0.345303 0.455282 0.085142 F\n0.302075 0.024427 0.685675 F\n0.788868 0.631783 0.643471 F\n0.481465 0.133193 0.618214 F\n0.881676 0.514267 0.984819 F\n0.659548 0.084949 0.857370 F\n0.904164 0.340966 0.714412 F\n0.095836 0.659034 0.285588 F\n0.197925 0.024427 0.185675 F\n0.802075 0.975573 0.814325 F\n0.954086 0.788207 0.444931 F\n0.618324 0.514267 0.484819 F\n0.045914 0.211793 0.555069 F\n0.518535 0.866807 0.381786 F\n0.118324 0.485733 0.015181 F\n0.600141 0.896425 0.152366 F\n0.616543 0.932393 0.542728 F\n0.840452 0.084949 0.357370 F\n0.211132 0.368217 0.356529 F\n0.116543 0.067607 0.957272 F\n0.545914 0.788207 0.944931 F\n0.883457 0.932393 0.042728 F\n0.595836 0.340966 0.214412 F\n0.697925 0.975573 0.314325 F\n0.100141 0.103575 0.347634 F\n0.654697 0.544718 0.914858 F\n","nsites":56,"nelements":3,"elements":["Ba","Al","F"],"chemical_system":"Al-Ba-F","density":4.293819274395049,"density_atomic":0.06980543825701795,"volume":802.229760291921,"volume_molar":8.62703667560537,"formula_full":"Ba8 Al8 F40","formula_reduced":"BaAlF5","formula_anonymous":"ABC5","energy":-348.06255938000004,"energy_per_atom":-6.215402846071429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-329.58255938,"band_gap":7.1755,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.732000Z","spacegroup":14},{"id":"mp-1204332","created_at":"2022-09-04T14:44:06.129459Z","structure_string":"Y8 Cr8 O40\n1.0\n-8.304384 0.000000 0.340062\n-0.270305 0.000000 -8.312704\n0.000000 -11.606486 0.000000\nY Cr O\n8 8 40\ndirect\n0.635216 0.832753 0.063722 Y\n0.135215 0.332753 0.436278 Y\n0.364785 0.167247 0.936278 Y\n0.864784 0.667247 0.563722 Y\n0.931627 0.179412 0.920957 Y\n0.431627 0.679412 0.579043 Y\n0.068373 0.820588 0.079043 Y\n0.568373 0.320588 0.420957 Y\n0.860808 0.998314 0.329146 Cr\n0.360808 0.498314 0.170854 Cr\n0.139192 0.001686 0.670854 Cr\n0.639192 0.501686 0.829146 Cr\n0.860786 0.454115 0.189224 Cr\n0.360786 0.954115 0.310776 Cr\n0.139214 0.545885 0.810776 Cr\n0.639214 0.045885 0.689224 Cr\n0.662848 0.095083 0.984681 O\n0.162848 0.595083 0.515319 O\n0.337152 0.904917 0.015319 O\n0.837152 0.404917 0.484681 O\n0.925755 0.315291 0.098308 O\n0.425755 0.815291 0.401692 O\n0.074245 0.684709 0.901692 O\n0.574245 0.184709 0.598308 O\n0.855306 0.922861 0.962260 O\n0.355306 0.422861 0.537740 O\n0.144694 0.077139 0.037740 O\n0.644694 0.577139 0.462260 O\n0.841040 0.632074 0.118835 O\n0.341040 0.132074 0.381165 O\n0.158960 0.367926 0.881165 O\n0.658960 0.867926 0.618835 O\n0.843314 0.931922 0.191218 O\n0.343314 0.431922 0.308782 O\n0.156686 0.068078 0.808782 O\n0.656686 0.568078 0.691218 O\n0.691124 0.081948 0.370577 O\n0.191124 0.581948 0.129423 O\n0.308876 0.918052 0.629423 O\n0.808876 0.418052 0.870577 O\n0.984034 0.476114 0.303253 O\n0.484034 0.976114 0.196747 O\n0.015966 0.523886 0.696747 O\n0.515966 0.023886 0.803253 O\n0.001631 0.138116 0.335272 O\n0.501631 0.638116 0.164728 O\n0.998369 0.861884 0.664728 O\n0.498369 0.361884 0.835272 O\n0.903504 0.845678 0.415996 O\n0.403504 0.345678 0.084004 O\n0.096496 0.154322 0.584004 O\n0.596496 0.654322 0.915996 O\n0.686842 0.392654 0.241521 O\n0.186842 0.892654 0.258479 O\n0.313158 0.607346 0.758479 O\n0.813158 0.107346 0.741521 O\n","nsites":56,"nelements":3,"elements":["Y","Cr","O"],"chemical_system":"Cr-O-Y","density":3.6576684648306634,"density_atomic":0.06980067605285038,"volume":802.284493026958,"volume_molar":8.627625261738535,"formula_full":"Y8 Cr8 O40","formula_reduced":"YCrO5","formula_anonymous":"ABC5","energy":-456.34840134,"energy_per_atom":-8.149078595357143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-412.87640134,"band_gap":0.556,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9984492,"is_theoretical":false,"updated_at":"2021-11-28T01:36:34.335000Z","spacegroup":14},{"id":"mp-1204228","created_at":"2022-09-04T14:41:59.577216Z","structure_string":"Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n","nsites":72,"nelements":6,"elements":["Na","Li","Co","P","O","F"],"chemical_system":"Co-F-Li-Na-O-P","density":3.358490595766199,"density_atomic":0.08974233649853396,"volume":802.2969181460547,"volume_molar":6.710479128319083,"formula_full":"Na8 Li8 Co8 P8 O32 F8","formula_reduced":"NaLiCoPO4F","formula_anonymous":"ABCDEF4","energy":-466.00142338,"energy_per_atom":-6.472241991388889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-427.21742338,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4751633,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.924000Z","spacegroup":62},{"id":"mp-863767","created_at":"2022-09-04T14:47:04.192439Z","structure_string":"Fe26 Sn4 O40\n1.0\n6.128276 0.000000 0.000000\n-0.065858 8.615816 0.000000\n-2.927572 -4.224338 15.195169\nFe Sn O\n26 4 40\ndirect\n0.745661 0.615379 0.998481 Fe\n0.254339 0.384621 0.001519 Fe\n0.149847 0.033899 0.799499 Fe\n0.000000 0.000000 0.000000 Fe\n0.700811 0.196253 0.895372 Fe\n0.654488 0.778704 0.800491 Fe\n0.541848 0.422729 0.600829 Fe\n0.404074 0.394188 0.799286 Fe\n0.500000 0.000000 0.000000 Fe\n0.104171 0.587737 0.695071 Fe\n0.058498 0.175410 0.602674 Fe\n0.941502 0.824590 0.397326 Fe\n0.892067 0.390561 0.797605 Fe\n0.593679 0.105739 0.701690 Fe\n0.500000 0.000000 0.500000 Fe\n0.458152 0.577271 0.399171 Fe\n0.345512 0.221296 0.199509 Fe\n0.299190 0.805826 0.599493 Fe\n0.850153 0.966101 0.200501 Fe\n0.000000 0.500000 0.500000 Fe\n0.895829 0.412263 0.304929 Fe\n0.700810 0.194174 0.400507 Fe\n0.595926 0.605812 0.200714 Fe\n0.406321 0.894261 0.298310 Fe\n0.299189 0.803747 0.104628 Fe\n0.107933 0.609439 0.202395 Fe\n0.199733 0.696435 0.901297 Sn\n0.801652 0.803782 0.601306 Sn\n0.198348 0.196218 0.398694 Sn\n0.800267 0.303565 0.098703 Sn\n0.706637 0.958031 0.906190 O\n0.479944 0.766644 0.003254 O\n0.385858 0.649732 0.799195 O\n0.095595 0.361410 0.702247 O\n0.207552 0.946235 0.910932 O\n0.198991 0.457497 0.891660 O\n0.026078 0.767440 0.005291 O\n0.914651 0.649914 0.800441 O\n0.795447 0.045577 0.602201 O\n0.870397 0.151079 0.801328 O\n0.704754 0.424406 0.894310 O\n0.591588 0.347729 0.701252 O\n0.602633 0.851774 0.696692 O\n0.513037 0.758756 0.504759 O\n0.306957 0.045535 0.601127 O\n0.429346 0.157439 0.805948 O\n0.283968 0.552708 0.600408 O\n0.193124 0.443985 0.396396 O\n0.089837 0.826429 0.694525 O\n0.910163 0.173571 0.305475 O\n0.994645 0.747243 0.503182 O\n0.005355 0.252757 0.496818 O\n0.806876 0.556015 0.603604 O\n0.716032 0.447292 0.399592 O\n0.570654 0.842561 0.194052 O\n0.693043 0.954465 0.398873 O\n0.486963 0.241244 0.495241 O\n0.397367 0.148226 0.303308 O\n0.408412 0.652271 0.298748 O\n0.295246 0.575594 0.105690 O\n0.129603 0.848921 0.198672 O\n0.204553 0.954423 0.397799 O\n0.973922 0.232560 0.994709 O\n0.085349 0.350086 0.199559 O\n0.904405 0.638590 0.297753 O\n0.801009 0.542503 0.108340 O\n0.792448 0.053765 0.089068 O\n0.614142 0.350268 0.200805 O\n0.520056 0.233356 0.996746 O\n0.293363 0.041969 0.093810 O\n","nsites":70,"nelements":3,"elements":["Fe","Sn","O"],"chemical_system":"Fe-O-Sn","density":5.312494490584398,"density_atomic":0.08724846065879971,"volume":802.3064186054489,"volume_molar":6.902288836419282,"formula_full":"Fe26 Sn4 O40","formula_reduced":"Fe13(SnO10)2","formula_anonymous":"A2B13C20","energy":-509.59846271,"energy_per_atom":-7.279978038714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-423.46246271,"band_gap":0.4364999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.1608141,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.108000Z","spacegroup":2},{"id":"mp-1157835","created_at":"2022-09-04T14:40:10.704001Z","structure_string":"Mg4 Cr8 Si12 O48\n1.0\n-5.830264 5.830264 5.900866\n5.830264 -5.830264 5.900866\n5.830264 5.830264 -5.900866\nMg Cr Si O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.875000 0.125000 0.250000 Cr\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.250000 Cr\n0.375000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.875000 0.625000 0.750000 Cr\n0.375000 0.625000 0.750000 Cr\n0.875000 0.125000 0.750000 Cr\n0.250000 0.750000 0.500000 Si\n0.625000 0.249782 0.124782 Si\n0.750218 0.875000 0.375218 Si\n0.125000 0.500218 0.875218 Si\n0.250218 0.875000 0.875218 Si\n0.499782 0.375000 0.624782 Si\n0.750000 0.250000 0.500000 Si\n0.999782 0.375000 0.124782 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.000218 0.375218 Si\n0.625000 0.749782 0.624782 Si\n0.500000 0.500000 0.000000 Si\n0.061573 0.701970 0.449427 O\n0.476319 0.619011 0.437246 O\n0.068235 0.130989 0.357308 O\n0.985214 0.329346 0.262895 O\n0.264786 0.027681 0.844132 O\n0.451970 0.502543 0.140397 O\n0.362146 0.311573 0.859603 O\n0.789073 0.726319 0.357308 O\n0.777681 0.433549 0.262895 O\n0.369011 0.431765 0.642692 O\n0.472319 0.235214 0.155868 O\n0.880989 0.023681 0.562754 O\n0.170654 0.514786 0.737105 O\n0.079346 0.316451 0.844132 O\n0.460927 0.318235 0.437246 O\n0.997457 0.048030 0.859603 O\n0.181765 0.039073 0.562754 O\n0.188427 0.137854 0.140397 O\n0.183549 0.420654 0.155868 O\n0.252543 0.612146 0.550573 O\n0.798030 0.438427 0.550573 O\n0.773681 0.710927 0.642692 O\n0.066451 0.722319 0.737105 O\n0.887854 0.247457 0.449427 O\n0.688427 0.548030 0.050573 O\n0.273681 0.630989 0.062754 O\n0.681765 0.119011 0.142692 O\n0.764786 0.920654 0.237105 O\n0.485214 0.222319 0.655868 O\n0.298030 0.747457 0.359603 O\n0.387854 0.938427 0.640397 O\n0.960927 0.523681 0.142692 O\n0.972319 0.816451 0.237105 O\n0.380989 0.818235 0.857308 O\n0.277681 0.014786 0.344132 O\n0.869011 0.226319 0.937246 O\n0.579346 0.735214 0.762895 O\n0.670654 0.933549 0.655868 O\n0.289073 0.931765 0.062754 O\n0.752543 0.201970 0.640397 O\n0.568235 0.210927 0.937246 O\n0.561573 0.112146 0.359603 O\n0.566451 0.829346 0.344132 O\n0.497457 0.637854 0.949427 O\n0.951970 0.811573 0.949427 O\n0.976319 0.539073 0.857308 O\n0.683549 0.527681 0.762895 O\n0.862146 0.002543 0.050573 O\n","nsites":72,"nelements":4,"elements":["Mg","Cr","Si","O"],"chemical_system":"Cr-Mg-O-Si","density":3.3490786919433346,"density_atomic":0.0897388111159155,"volume":802.3284363216902,"volume_molar":6.710742748999882,"formula_full":"Mg4 Cr8 Si12 O48","formula_reduced":"MgCr2(SiO4)3","formula_anonymous":"AB2C3D12","energy":-562.79667688,"energy_per_atom":-7.816620512222221,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-513.82867688,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9994845,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.690000Z","spacegroup":142},{"id":"mp-1182484","created_at":"2022-09-04T14:41:57.290501Z","structure_string":"C6 N8\n1.0\n3.240711 -5.613075 0.000000\n3.240711 5.613075 0.000000\n0.000000 0.000000 22.053852\nC N\n6 8\ndirect\n0.556136 0.694360 0.250000 C\n0.138224 0.443864 0.250000 C\n0.305640 0.861776 0.250000 C\n0.443864 0.305640 0.750000 C\n0.861776 0.556136 0.750000 C\n0.694360 0.138224 0.750000 C\n0.742714 0.708670 0.250000 N\n0.965956 0.257286 0.250000 N\n0.291330 0.034044 0.250000 N\n0.257286 0.291330 0.750000 N\n0.034044 0.742714 0.750000 N\n0.708670 0.965956 0.750000 N\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n","nsites":14,"nelements":2,"elements":["C","N"],"chemical_system":"C-N","density":0.3810564126032712,"density_atomic":0.017449076064274004,"volume":802.3347453143498,"volume_molar":34.51266266372689,"formula_full":"C6 N8","formula_reduced":"C3N4","formula_anonymous":"A3B4","energy":-113.87652204,"energy_per_atom":-8.13403728857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.98852204,"band_gap":5.0405,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002039,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.519000Z","spacegroup":176},{"id":"mp-1232347","created_at":"2022-09-04T14:39:06.554488Z","structure_string":"Tb6 Mg6 Se18\n1.0\n6.929893 0.000000 0.000000\n-3.464946 6.001463 0.000000\n0.000000 0.000000 19.291840\nTb Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.347606 Tb\n0.000000 0.000000 0.652394 Tb\n0.666667 0.333333 0.680939 Tb\n0.666667 0.333333 0.985727 Tb\n0.333333 0.666667 0.014273 Tb\n0.333333 0.666667 0.319061 Tb\n0.000000 0.000000 0.161124 Mg\n0.000000 0.000000 0.838876 Mg\n0.666667 0.333333 0.494457 Mg\n0.666667 0.333333 0.172209 Mg\n0.333333 0.666667 0.827791 Mg\n0.333333 0.666667 0.505543 Mg\n0.993730 0.360169 0.583418 Se\n0.006270 0.639831 0.416582 Se\n0.639831 0.633561 0.583418 Se\n0.360169 0.366439 0.416582 Se\n0.366439 0.006270 0.583418 Se\n0.633561 0.993730 0.416582 Se\n0.660397 0.693502 0.916751 Se\n0.672937 0.973164 0.749915 Se\n0.306498 0.966894 0.916751 Se\n0.026836 0.699772 0.749915 Se\n0.033106 0.339603 0.916751 Se\n0.300228 0.327063 0.749915 Se\n0.327063 0.026836 0.250085 Se\n0.339603 0.306498 0.083249 Se\n0.973164 0.300228 0.250085 Se\n0.693502 0.033106 0.083249 Se\n0.699772 0.672937 0.250085 Se\n0.966894 0.660397 0.083249 Se\n","nsites":30,"nelements":3,"elements":["Tb","Mg","Se"],"chemical_system":"Mg-Se-Tb","density":5.216826768392377,"density_atomic":0.037390729757850134,"volume":802.3379108748617,"volume_molar":16.10597278790917,"formula_full":"Tb6 Mg6 Se18","formula_reduced":"TbMgSe3","formula_anonymous":"ABC3","energy":-145.43023243000002,"energy_per_atom":-4.847674414333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.93423243,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.6491829,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.459000Z","spacegroup":148},{"id":"mp-1195554","created_at":"2022-09-04T14:47:37.901714Z","structure_string":"Th4 Te8 Mo4 O36\n1.0\n3.574917 10.856950 0.000000\n-3.574917 10.856950 0.000000\n0.000000 3.865710 10.336030\nTh Te Mo O\n4 8 4 36\ndirect\n0.692894 0.001772 0.477023 Th\n0.998228 0.307106 0.022977 Th\n0.307106 0.998228 0.522977 Th\n0.001772 0.692894 0.977023 Th\n0.225726 0.555032 0.284266 Te\n0.444968 0.774274 0.215734 Te\n0.774274 0.444968 0.715734 Te\n0.555032 0.225726 0.784266 Te\n0.812863 0.661195 0.333128 Te\n0.338805 0.187137 0.166872 Te\n0.187137 0.338805 0.666872 Te\n0.661195 0.812863 0.833128 Te\n0.745893 0.174193 0.094540 Mo\n0.825807 0.254107 0.405460 Mo\n0.254107 0.825807 0.905460 Mo\n0.174193 0.745893 0.594540 Mo\n0.977938 0.655755 0.383791 O\n0.344245 0.022062 0.116209 O\n0.022062 0.344245 0.616209 O\n0.655755 0.977938 0.883791 O\n0.606307 0.902560 0.408146 O\n0.097440 0.393693 0.091854 O\n0.393693 0.097440 0.591854 O\n0.902560 0.606307 0.908146 O\n0.217140 0.473930 0.162851 O\n0.526070 0.782860 0.337149 O\n0.782860 0.526070 0.837149 O\n0.473930 0.217140 0.662851 O\n0.824653 0.020060 0.249099 O\n0.979940 0.175347 0.250901 O\n0.175347 0.979940 0.750901 O\n0.020060 0.824653 0.749099 O\n0.787589 0.786696 0.163677 O\n0.213304 0.212411 0.336323 O\n0.212411 0.213304 0.836323 O\n0.786696 0.787589 0.663677 O\n0.807506 0.101674 0.499130 O\n0.898326 0.192494 0.000870 O\n0.192494 0.898326 0.500870 O\n0.101674 0.807506 0.999130 O\n0.703371 0.110810 0.001734 O\n0.889189 0.296629 0.498266 O\n0.296629 0.889190 0.998266 O\n0.110810 0.703371 0.501734 O\n0.408527 0.310941 0.385509 O\n0.689059 0.591473 0.114491 O\n0.591473 0.689059 0.614491 O\n0.310941 0.408527 0.885509 O\n0.514621 0.416882 0.138417 O\n0.583118 0.485379 0.361583 O\n0.485379 0.583118 0.861583 O\n0.416882 0.514621 0.638417 O\n","nsites":52,"nelements":4,"elements":["Th","Te","Mo","O"],"chemical_system":"Mo-O-Te-Th","density":6.019897174357041,"density_atomic":0.06481056177827461,"volume":802.3383623474641,"volume_molar":9.29191260616214,"formula_full":"Th4 Te8 Mo4 O36","formula_reduced":"ThTe2MoO9","formula_anonymous":"ABC2D9","energy":-396.3647914,"energy_per_atom":-7.6223998346153845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-358.8247914,"band_gap":3.3465,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008427,"is_theoretical":false,"updated_at":"2021-11-28T01:38:06.066000Z","spacegroup":15},{"id":"mp-1232196","created_at":"2022-09-04T14:48:29.718474Z","structure_string":"Y8 Mg4 Se16\n1.0\n14.179357 0.000000 0.000000\n0.000000 8.266400 0.000000\n0.000000 0.000000 6.845207\nY Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.234881 0.750000 0.004306 Y\n0.765119 0.250000 0.995694 Y\n0.265119 0.250000 0.504306 Y\n0.734881 0.750000 0.495694 Y\n0.092451 0.250000 0.919519 Mg\n0.907549 0.750000 0.080481 Mg\n0.407549 0.750000 0.419519 Mg\n0.592451 0.250000 0.580481 Mg\n0.169119 0.005965 0.741172 Se\n0.830881 0.994035 0.258828 Se\n0.330881 0.994035 0.241172 Se\n0.669119 0.005965 0.758828 Se\n0.669119 0.494035 0.758828 Se\n0.330881 0.505965 0.241172 Se\n0.830881 0.505965 0.258828 Se\n0.169119 0.494035 0.741172 Se\n0.072666 0.750000 0.249699 Se\n0.927334 0.250000 0.750301 Se\n0.427334 0.250000 0.749699 Se\n0.572666 0.750000 0.250301 Se\n0.091864 0.250000 0.289084 Se\n0.908136 0.750000 0.710916 Se\n0.408136 0.750000 0.789084 Se\n0.591864 0.250000 0.210916 Se\n","nsites":28,"nelements":3,"elements":["Y","Mg","Se"],"chemical_system":"Mg-Se-Y","density":4.287883771816837,"density_atomic":0.03489783557530394,"volume":802.342023177354,"volume_molar":17.256487861561457,"formula_full":"Y8 Mg4 Se16","formula_reduced":"Y2MgSe4","formula_anonymous":"AB2C4","energy":-168.75291274,"energy_per_atom":-6.026889740714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.20091274,"band_gap":2.0424,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0068427,"is_theoretical":true,"updated_at":"2021-11-28T01:39:49.926000Z","spacegroup":62},{"id":"mp-1197598","created_at":"2022-09-04T14:44:30.773133Z","structure_string":"Y4 H24 C8 S4 N4 O36\n1.0\n6.576874 0.000000 -0.393171\n0.000000 8.740147 0.000000\n-0.127939 0.000000 13.965609\nY H C S N O\n4 24 8 4 4 36\ndirect\n0.247445 0.235742 0.908316 Y\n0.747445 0.264258 0.408316 Y\n0.752555 0.764258 0.091684 Y\n0.252555 0.735742 0.591684 Y\n0.357072 0.469261 0.069340 H\n0.857072 0.030739 0.569340 H\n0.642928 0.530739 0.930660 H\n0.142928 0.969261 0.430660 H\n0.119681 0.461450 0.065352 H\n0.619681 0.038550 0.565352 H\n0.880319 0.538550 0.934648 H\n0.380319 0.961450 0.434648 H\n0.583712 0.305732 0.663514 H\n0.083712 0.194268 0.163514 H\n0.416288 0.694268 0.336486 H\n0.916288 0.805732 0.836486 H\n0.824303 0.245118 0.705541 H\n0.324303 0.254882 0.205541 H\n0.175697 0.754882 0.294459 H\n0.675697 0.745118 0.794459 H\n0.706638 0.383695 0.761238 H\n0.206638 0.116305 0.261238 H\n0.293362 0.616305 0.238762 H\n0.793362 0.883695 0.738762 H\n0.790300 0.418558 0.652720 H\n0.290300 0.081442 0.152720 H\n0.209700 0.581442 0.347280 H\n0.709700 0.918558 0.847280 H\n0.366386 0.529074 0.779190 C\n0.866386 0.970926 0.279190 C\n0.633614 0.470926 0.220810 C\n0.133614 0.029074 0.720810 C\n0.133250 0.522995 0.767521 C\n0.633250 0.977005 0.267521 C\n0.866750 0.477005 0.232479 C\n0.366750 0.022995 0.732479 C\n0.235515 0.835021 0.978030 S\n0.735515 0.664979 0.478030 S\n0.764485 0.164979 0.021970 S\n0.264485 0.335021 0.521970 S\n0.726768 0.337073 0.694859 N\n0.226768 0.162927 0.194859 N\n0.273232 0.662927 0.305141 N\n0.773232 0.837073 0.805141 N\n0.247561 0.005075 0.991672 O\n0.747561 0.494925 0.491672 O\n0.752439 0.994925 0.008328 O\n0.252439 0.505075 0.508328 O\n0.178916 0.798428 0.876203 O\n0.678916 0.701572 0.376203 O\n0.821084 0.201571 0.123797 O\n0.321084 0.298428 0.623797 O\n0.436209 0.765206 0.007023 O\n0.936209 0.734794 0.507023 O\n0.563791 0.234794 0.992977 O\n0.063791 0.265206 0.492977 O\n0.081532 0.771524 0.040517 O\n0.581532 0.728476 0.540517 O\n0.918468 0.228476 0.959483 O\n0.418468 0.271524 0.459483 O\n0.453546 0.440968 0.842165 O\n0.953546 0.059032 0.342165 O\n0.546454 0.559032 0.157835 O\n0.046454 0.940968 0.657835 O\n0.455425 0.620276 0.725519 O\n0.955425 0.879724 0.225519 O\n0.544575 0.379724 0.274481 O\n0.044575 0.120276 0.774481 O\n0.046629 0.439339 0.827208 O\n0.546629 0.060661 0.327208 O\n0.953371 0.560661 0.172792 O\n0.453371 0.939339 0.672792 O\n0.046910 0.600277 0.699926 O\n0.546910 0.899723 0.199926 O\n0.953090 0.399723 0.300074 O\n0.453090 0.100277 0.800074 O\n0.238723 0.412311 0.040249 O\n0.738723 0.087689 0.540249 O\n0.761277 0.587689 0.959751 O\n0.261277 0.912311 0.459751 O\n","nsites":80,"nelements":6,"elements":["Y","H","C","S","N","O"],"chemical_system":"C-H-N-O-S-Y","density":2.5583810304334422,"density_atomic":0.09970794306291882,"volume":802.3432992647087,"volume_molar":6.039780357518601,"formula_full":"Y4 H24 C8 S4 N4 O36","formula_reduced":"YH6C2SNO9","formula_anonymous":"ABCD2E6F9","energy":-546.12443909,"energy_per_atom":-6.826555488625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-519.94843909,"band_gap":3.2063,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0027302,"is_theoretical":false,"updated_at":"2021-11-28T01:36:43.008000Z","spacegroup":14},{"id":"mp-19461","created_at":"2022-09-04T14:44:06.833914Z","structure_string":"Na10 Nd2 W8 O32\n1.0\n-5.893319 5.893319 5.775621\n5.893319 -5.893319 5.775621\n5.893319 5.893319 -5.775621\nNa Nd W O\n10 2 8 32\ndirect\n0.237998 0.653881 0.826053 Na\n0.661945 0.987998 0.084117 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588055 0.762002 0.415883 Na\n0.012002 0.096119 0.673947 Na\n0.422172 0.338055 0.326053 Na\n0.346119 0.172172 0.584117 Na\n0.903881 0.577828 0.915883 Na\n0.827828 0.411945 0.173947 Na\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.889120 0.667241 0.587035 W\n0.917241 0.830207 0.278121 W\n0.552085 0.639120 0.721879 W\n0.080207 0.302085 0.412965 W\n0.360880 0.082759 0.912965 W\n0.332759 0.919793 0.221879 W\n0.697915 0.110880 0.778121 W\n0.169793 0.447915 0.087035 W\n0.380978 0.502367 0.176169 O\n0.752367 0.076198 0.621389 O\n0.454809 0.130978 0.378611 O\n0.326198 0.204809 0.823831 O\n0.869022 0.247633 0.323831 O\n0.497633 0.673802 0.878611 O\n0.795191 0.619022 0.121389 O\n0.923802 0.545191 0.676169 O\n0.103253 0.504959 0.235471 O\n0.754959 0.019487 0.901706 O\n0.117782 0.853253 0.098294 O\n0.269487 0.867782 0.764529 O\n0.146747 0.245041 0.264529 O\n0.495041 0.730513 0.598294 O\n0.132218 0.896747 0.401706 O\n0.980513 0.882218 0.735471 O\n0.142837 0.542764 0.966153 O\n0.792764 0.326612 0.899928 O\n0.426684 0.892837 0.100072 O\n0.576612 0.176684 0.033847 O\n0.966954 0.643228 0.446282 O\n0.893228 0.946946 0.176275 O\n0.770671 0.716954 0.823725 O\n0.196946 0.520671 0.553718 O\n0.283046 0.106772 0.053718 O\n0.356772 0.803054 0.323725 O\n0.479329 0.033046 0.676275 O\n0.053054 0.229329 0.946282 O\n0.673388 0.573316 0.466153 O\n0.823316 0.857163 0.399928 O\n0.457236 0.423388 0.600072 O\n0.107163 0.207236 0.533847 O\n","nsites":52,"nelements":4,"elements":["Na","Nd","W","O"],"chemical_system":"Na-Nd-O-W","density":5.176050873041114,"density_atomic":0.06480742502583388,"volume":802.3771964288272,"volume_molar":9.292362345208781,"formula_full":"Na10 Nd2 W8 O32","formula_reduced":"Na5Nd(WO4)4","formula_anonymous":"AB4C5D16","energy":-409.5492489,"energy_per_atom":-7.875947094230769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-352.0612489,"band_gap":4.7864,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013305,"is_theoretical":false,"updated_at":"2021-11-28T01:36:32.370000Z","spacegroup":88}]}