{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=32","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=30","results":[{"id":"mp-1041432","created_at":"2022-09-04T14:44:09.886648Z","structure_string":"Zn4 Cu8 W8 O32\n1.0\n8.809352 0.000000 0.000000\n0.000000 6.544478 0.000000\n0.000000 0.591543 12.924625\nZn Cu W O\n4 8 8 32\ndirect\n0.832005 0.395960 0.055942 Zn\n0.167995 0.604040 0.944058 Zn\n0.332005 0.604040 0.444058 Zn\n0.667995 0.395960 0.555942 Zn\n0.814873 0.730544 0.864279 Cu\n0.951336 0.125506 0.613203 Cu\n0.048664 0.874494 0.386797 Cu\n0.185127 0.269456 0.135721 Cu\n0.685127 0.730544 0.364279 Cu\n0.548664 0.125506 0.113203 Cu\n0.314873 0.269456 0.635721 Cu\n0.451336 0.874494 0.886797 Cu\n0.547998 0.405497 0.844892 W\n0.952002 0.405497 0.344892 W\n0.923149 0.888239 0.129189 W\n0.047998 0.594503 0.655108 W\n0.076851 0.111761 0.870811 W\n0.423149 0.111761 0.370811 W\n0.576851 0.888239 0.629189 W\n0.452002 0.594503 0.155108 W\n0.763830 0.455846 0.403370 O\n0.990241 0.842198 0.602274 O\n0.425218 0.323158 0.462275 O\n0.925218 0.676842 0.037725 O\n0.736170 0.455846 0.903370 O\n0.236170 0.544154 0.596630 O\n0.897118 0.416046 0.613375 O\n0.111353 0.992206 0.136393 O\n0.388647 0.992206 0.636393 O\n0.131724 0.205463 0.741476 O\n0.631724 0.794537 0.758524 O\n0.888647 0.007794 0.863607 O\n0.102882 0.583954 0.386625 O\n0.448452 0.620186 0.294640 O\n0.703845 0.094302 0.581817 O\n0.796155 0.094302 0.081817 O\n0.948452 0.379814 0.205360 O\n0.611353 0.007794 0.363607 O\n0.551548 0.379814 0.705360 O\n0.574782 0.676842 0.537725 O\n0.509759 0.842198 0.102274 O\n0.868276 0.794537 0.258524 O\n0.263830 0.544154 0.096630 O\n0.602882 0.416046 0.113375 O\n0.074782 0.323158 0.962275 O\n0.203845 0.905698 0.918183 O\n0.009759 0.157802 0.397726 O\n0.490241 0.157802 0.897726 O\n0.397118 0.583954 0.886625 O\n0.296155 0.905698 0.418183 O\n0.368276 0.205463 0.241476 O\n0.051548 0.620186 0.794640 O\n","nsites":52,"nelements":4,"elements":["Zn","Cu","W","O"],"chemical_system":"Cu-O-W-Zn","density":6.134396037640522,"density_atomic":0.06978569639248072,"volume":745.1383691515745,"volume_molar":8.629477201360816,"formula_full":"Zn4 Cu8 W8 O32","formula_reduced":"ZnCu2(WO4)2","formula_anonymous":"AB2C2D8","energy":-383.68768796,"energy_per_atom":-7.378609383846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-326.19968796,"band_gap":1.1993999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0020206,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.290000Z","spacegroup":14},{"id":"mp-1095751","created_at":"2022-09-04T14:44:09.895372Z","structure_string":"Li1 Sc2 Al1\n1.0\n-5.826797 5.934983 8.243417\n5.826797 -5.934983 8.243417\n5.826797 5.934983 -8.243417\nLi Sc Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.265133 0.000000 0.265133 Sc\n0.734867 0.000000 0.734867 Sc\n0.500000 0.000000 0.500000 Al\n","nsites":4,"nelements":3,"elements":["Li","Sc","Al"],"chemical_system":"Al-Li-Sc","density":0.1803323500798496,"density_atomic":0.0035078689738020923,"volume":1140.293445927799,"volume_molar":171.67519097706636,"formula_full":"Li1 Sc2 Al1","formula_reduced":"LiSc2Al","formula_anonymous":"ABC2","energy":-9.14284575,"energy_per_atom":-2.2857114375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.14284575,"band_gap":0.2319,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0026527,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.740000Z","spacegroup":71},{"id":"mp-650510","created_at":"2022-09-04T14:44:09.898456Z","structure_string":"Ag8 C24 N24 O8\n1.0\n8.043718 0.000000 0.000000\n0.000000 10.416359 0.000000\n0.000000 0.000000 11.694322\nAg C N O\n8 24 24 8\ndirect\n0.213830 0.078515 0.004895 Ag\n0.713830 0.421485 0.004895 Ag\n0.786170 0.921485 0.995105 Ag\n0.286170 0.578515 0.995105 Ag\n0.213830 0.578515 0.495105 Ag\n0.286170 0.078515 0.504895 Ag\n0.786170 0.421485 0.504895 Ag\n0.713830 0.921485 0.495105 Ag\n0.261036 0.803104 0.202789 C\n0.430117 0.895023 0.843633 C\n0.733756 0.127202 0.194994 C\n0.761036 0.196896 0.297211 C\n0.738964 0.696896 0.702789 C\n0.430117 0.395023 0.656367 C\n0.069883 0.895023 0.343633 C\n0.930117 0.604977 0.843633 C\n0.766244 0.127202 0.694994 C\n0.238964 0.303104 0.797211 C\n0.233756 0.372798 0.194994 C\n0.738964 0.196896 0.797211 C\n0.266244 0.372798 0.694994 C\n0.569883 0.604977 0.343633 C\n0.238964 0.803104 0.702789 C\n0.766244 0.627202 0.805006 C\n0.069883 0.395023 0.156367 C\n0.761036 0.696896 0.202789 C\n0.733756 0.627202 0.305006 C\n0.569883 0.104977 0.156367 C\n0.233756 0.872798 0.305006 C\n0.930117 0.104977 0.656367 C\n0.261036 0.303104 0.297211 C\n0.266244 0.872798 0.805006 C\n0.562969 0.916091 0.879140 N\n0.642225 0.078541 0.628841 N\n0.357775 0.421459 0.128841 N\n0.212344 0.247946 0.882527 N\n0.357775 0.921459 0.371159 N\n0.712344 0.752054 0.617473 N\n0.062969 0.583909 0.879140 N\n0.142225 0.421459 0.628841 N\n0.787656 0.252054 0.382527 N\n0.712344 0.252054 0.882527 N\n0.062969 0.083909 0.620860 N\n0.857775 0.078541 0.128841 N\n0.287656 0.747946 0.117473 N\n0.937031 0.916091 0.379140 N\n0.787656 0.752054 0.117473 N\n0.437031 0.583909 0.379140 N\n0.142225 0.921459 0.871159 N\n0.562969 0.416091 0.620860 N\n0.287656 0.247946 0.382527 N\n0.212344 0.747946 0.617473 N\n0.857775 0.578541 0.371159 N\n0.642225 0.578541 0.871159 N\n0.937031 0.416091 0.120860 N\n0.437031 0.083909 0.120860 N\n0.507539 0.897934 0.342117 O\n0.007539 0.102066 0.157883 O\n0.007539 0.602066 0.342117 O\n0.492461 0.602066 0.842117 O\n0.992461 0.397934 0.657883 O\n0.992461 0.897934 0.842117 O\n0.507539 0.397934 0.157883 O\n0.492461 0.102066 0.657883 O\n","nsites":64,"nelements":4,"elements":["Ag","C","N","O"],"chemical_system":"Ag-C-N-O","density":2.737601108459342,"density_atomic":0.06531789047164853,"volume":979.82343792593,"volume_molar":9.219741661151676,"formula_full":"Ag8 C24 N24 O8","formula_reduced":"AgC3N3O","formula_anonymous":"ABC3D3","energy":-473.28770502,"energy_per_atom":-7.3951203909375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-459.12770502,"band_gap":1.4554999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018015,"is_theoretical":false,"updated_at":"2021-11-28T01:36:37.694000Z","spacegroup":61},{"id":"mp-531170","created_at":"2022-09-04T14:44:09.917376Z","structure_string":"Tl32 Sn8 Se24\n1.0\n8.680890 0.000000 0.000000\n0.000000 8.690164 0.000000\n0.000000 0.039763 26.806203\nTl Sn Se\n32 8 24\ndirect\n0.073907 0.134428 0.068272 Tl\n0.083334 0.374050 0.323594 Tl\n0.086078 0.116024 0.574559 Tl\n0.080799 0.379635 0.826389 Tl\n0.127288 0.417240 0.174677 Tl\n0.119097 0.409962 0.678892 Tl\n0.125559 0.076123 0.925494 Tl\n0.121356 0.081242 0.423263 Tl\n0.257792 0.745568 0.028327 Tl\n0.371383 0.422698 0.924339 Tl\n0.373067 0.087586 0.172744 Tl\n0.379941 0.410725 0.427061 Tl\n0.371467 0.078648 0.673514 Tl\n0.414480 0.114890 0.324498 Tl\n0.409218 0.114481 0.825071 Tl\n0.413187 0.375209 0.574851 Tl\n0.580799 0.620365 0.173611 Tl\n0.573907 0.865572 0.931728 Tl\n0.583334 0.625950 0.676406 Tl\n0.586078 0.883976 0.425441 Tl\n0.625559 0.923877 0.074506 Tl\n0.621356 0.918758 0.576737 Tl\n0.627288 0.582760 0.825323 Tl\n0.619097 0.590038 0.321108 Tl\n0.757792 0.254432 0.971673 Tl\n0.871383 0.577302 0.075661 Tl\n0.879941 0.589275 0.572939 Tl\n0.873067 0.912414 0.827256 Tl\n0.871467 0.921352 0.326486 Tl\n0.909218 0.885519 0.174929 Tl\n0.914480 0.885110 0.675502 Tl\n0.913187 0.624791 0.425149 Tl\n0.267225 0.756468 0.505836 Sn\n0.227742 0.758823 0.256821 Sn\n0.232314 0.755459 0.757383 Sn\n0.455426 0.350319 0.067604 Sn\n0.732314 0.244541 0.242617 Sn\n0.767225 0.243532 0.494164 Sn\n0.727742 0.241177 0.743179 Sn\n0.955426 0.649681 0.932396 Sn\n0.085033 0.432809 0.995606 Se\n0.059701 0.394684 0.497303 Se\n0.102030 0.060809 0.252485 Se\n0.103620 0.057763 0.754353 Se\n0.243772 0.740369 0.403915 Se\n0.232147 0.748236 0.897924 Se\n0.253315 0.744654 0.154542 Se\n0.252821 0.738389 0.654022 Se\n0.408113 0.105750 0.002486 Se\n0.437614 0.392438 0.246230 Se\n0.393001 0.060979 0.502119 Se\n0.438174 0.393654 0.748804 Se\n0.603620 0.942237 0.245647 Se\n0.585033 0.567191 0.004394 Se\n0.602030 0.939191 0.747515 Se\n0.559701 0.605316 0.502697 Se\n0.732147 0.251764 0.102076 Se\n0.743772 0.259631 0.596085 Se\n0.752821 0.261611 0.345978 Se\n0.753315 0.255346 0.845458 Se\n0.908113 0.894250 0.997514 Se\n0.893001 0.939021 0.497881 Se\n0.938174 0.606346 0.251196 Se\n0.937614 0.607562 0.753770 Se\n","nsites":64,"nelements":3,"elements":["Tl","Sn","Se"],"chemical_system":"Se-Sn-Tl","density":7.706464467844692,"density_atomic":0.03164845008833673,"volume":2022.21593226095,"volume_molar":19.02823279873448,"formula_full":"Tl32 Sn8 Se24","formula_reduced":"Tl4SnSe3","formula_anonymous":"AB3C4","energy":-227.49051658,"energy_per_atom":-3.5545393215625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.16251658,"band_gap":0.6489999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1013904,"is_theoretical":true,"updated_at":"2021-11-28T01:36:26.822000Z","spacegroup":4},{"id":"mp-1041922","created_at":"2022-09-04T14:44:09.926814Z","structure_string":"Ca8 Fe8 Si16 O48\n1.0\n5.474047 0.000000 0.000000\n0.000000 9.849241 0.000000\n0.000000 0.000000 19.047483\nCa Fe Si O\n8 8 16 48\ndirect\n0.609324 0.144706 0.378093 Ca\n0.390676 0.855294 0.621907 Ca\n0.609324 0.644706 0.121907 Ca\n0.109324 0.855294 0.121907 Ca\n0.890676 0.144706 0.878093 Ca\n0.390676 0.355294 0.878093 Ca\n0.109324 0.355294 0.378093 Ca\n0.890676 0.644706 0.621907 Ca\n0.386430 0.994749 0.873120 Fe\n0.613570 0.005251 0.126880 Fe\n0.886430 0.005251 0.626880 Fe\n0.113570 0.994749 0.373120 Fe\n0.386430 0.494749 0.626880 Fe\n0.613570 0.505251 0.373120 Fe\n0.886430 0.505251 0.873120 Fe\n0.113570 0.494749 0.126880 Fe\n0.563281 0.667013 0.774328 Si\n0.747148 0.830377 0.474216 Si\n0.752852 0.830377 0.974216 Si\n0.936719 0.167013 0.225672 Si\n0.063281 0.332987 0.725672 Si\n0.436719 0.832987 0.274328 Si\n0.247148 0.669623 0.474216 Si\n0.747148 0.330377 0.025784 Si\n0.752852 0.330377 0.525784 Si\n0.936719 0.667013 0.274328 Si\n0.436719 0.332987 0.225672 Si\n0.563281 0.167013 0.725672 Si\n0.252852 0.169623 0.525784 Si\n0.063281 0.832987 0.774328 Si\n0.252852 0.669623 0.974216 Si\n0.247148 0.169623 0.025784 Si\n0.914942 0.522295 0.315252 O\n0.316043 0.034142 0.070055 O\n0.085058 0.477705 0.684748 O\n0.750940 0.345438 0.940096 O\n0.250940 0.154562 0.940096 O\n0.959893 0.214239 0.046437 O\n0.952509 0.657173 0.188756 O\n0.047491 0.842827 0.688756 O\n0.750940 0.845438 0.559904 O\n0.952509 0.157173 0.311244 O\n0.414942 0.477705 0.184748 O\n0.749060 0.345438 0.440096 O\n0.683957 0.965858 0.929945 O\n0.452509 0.842827 0.188756 O\n0.585058 0.022295 0.684748 O\n0.316043 0.534142 0.429945 O\n0.414942 0.977705 0.315252 O\n0.179995 0.754461 0.299786 O\n0.320005 0.754461 0.799786 O\n0.540107 0.714239 0.953563 O\n0.749060 0.845438 0.059904 O\n0.547491 0.657173 0.688756 O\n0.816043 0.465858 0.070055 O\n0.179995 0.254461 0.200214 O\n0.249060 0.154562 0.440096 O\n0.547491 0.157173 0.811244 O\n0.683957 0.465858 0.570055 O\n0.250940 0.654562 0.559904 O\n0.183957 0.534142 0.929945 O\n0.679995 0.745539 0.299786 O\n0.085058 0.977705 0.815252 O\n0.820005 0.745539 0.799786 O\n0.820005 0.245539 0.700214 O\n0.816043 0.965858 0.429945 O\n0.249060 0.654562 0.059904 O\n0.183957 0.034142 0.570055 O\n0.320005 0.254461 0.700214 O\n0.040107 0.785761 0.953563 O\n0.459893 0.785761 0.453563 O\n0.679995 0.245539 0.200214 O\n0.459893 0.285761 0.046437 O\n0.540107 0.214239 0.546437 O\n0.040107 0.285761 0.546437 O\n0.452509 0.342827 0.311244 O\n0.585058 0.522295 0.815252 O\n0.959893 0.714239 0.453563 O\n0.047491 0.342827 0.811244 O\n0.914942 0.022295 0.184748 O\n","nsites":80,"nelements":4,"elements":["Ca","Fe","Si","O"],"chemical_system":"Ca-Fe-O-Si","density":3.209224972047926,"density_atomic":0.07790065443426455,"volume":1026.94901064672,"volume_molar":7.730539369321608,"formula_full":"Ca8 Fe8 Si16 O48","formula_reduced":"CaFe(SiO3)2","formula_anonymous":"ABC2D6","energy":-646.3925476500001,"energy_per_atom":-8.079906845625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-595.36854765,"band_gap":3.0986,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.0001605,"is_theoretical":true,"updated_at":"2021-11-28T01:36:31.132000Z","spacegroup":61},{"id":"mp-778403","created_at":"2022-09-04T14:44:09.887594Z","structure_string":"Li6 Mn12 B12 O36\n1.0\n9.070269 0.000000 0.000000\n4.438062 7.940100 0.000000\n4.238770 2.585871 10.345443\nLi Mn B O\n6 12 12 36\ndirect\n0.339551 0.359074 0.084328 Li\n0.210646 0.176188 0.592902 Li\n0.844080 0.806972 0.348408 Li\n0.676680 0.685131 0.823088 Li\n0.000233 0.021293 0.830202 Li\n0.532534 0.509063 0.322272 Li\n0.621134 0.321400 0.856131 Mn\n0.853917 0.127099 0.370218 Mn\n0.551000 0.179880 0.622920 Mn\n0.027953 0.627439 0.874216 Mn\n0.324417 0.023580 0.870100 Mn\n0.166939 0.471082 0.368429 Mn\n0.839339 0.505843 0.616864 Mn\n0.704460 0.002604 0.111870 Mn\n0.957340 0.369078 0.124789 Mn\n0.458393 0.880999 0.373157 Mn\n0.160343 0.845296 0.614746 Mn\n0.345980 0.696578 0.117194 Mn\n0.304748 0.666838 0.885636 B\n0.501645 0.147462 0.395583 B\n0.169540 0.804881 0.360625 B\n0.179402 0.483152 0.641345 B\n0.695166 0.971979 0.860046 B\n0.961036 0.333892 0.864615 B\n0.031215 0.657765 0.129686 B\n0.328526 0.040942 0.131342 B\n0.859766 0.176181 0.620427 B\n0.796183 0.514534 0.366391 B\n0.501855 0.858215 0.623885 B\n0.666212 0.338834 0.124418 B\n0.759325 0.047932 0.905180 O\n0.804769 0.088906 0.578494 O\n0.371727 0.494939 0.895111 O\n0.542437 0.091523 0.812700 O\n0.151311 0.775115 0.838728 O\n0.574809 0.227312 0.430767 O\n0.342812 0.378333 0.654008 O\n0.602816 0.270257 0.074858 O\n0.286940 0.658820 0.308701 O\n0.417005 0.010695 0.666839 O\n0.089700 0.632131 0.691025 O\n0.984137 0.416168 0.934824 O\n0.329661 0.215658 0.401244 O\n0.998215 0.872060 0.368439 O\n0.096244 0.449754 0.579317 O\n0.769124 0.802226 0.863765 O\n0.193586 0.560084 0.160615 O\n0.070322 0.171489 0.854083 O\n0.816199 0.436030 0.807924 O\n0.220868 0.209665 0.124090 O\n0.918420 0.805256 0.166158 O\n0.890364 0.543234 0.426506 O\n0.025546 0.100304 0.635179 O\n0.659843 0.738712 0.646166 O\n0.986613 0.589469 0.062131 O\n0.611672 0.992461 0.355481 O\n0.889458 0.368897 0.311183 O\n0.738164 0.334146 0.649160 O\n0.373735 0.744622 0.926129 O\n0.631847 0.622089 0.361320 O\n0.413710 0.831840 0.560753 O\n0.473117 0.960656 0.186873 O\n0.827685 0.231683 0.162408 O\n0.581848 0.503520 0.140445 O\n0.233251 0.873259 0.410759 O\n0.307722 0.942707 0.073936 O\n","nsites":66,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.1349345210771693,"density_atomic":0.08858265726924491,"volume":745.0668340123794,"volume_molar":6.798329318227432,"formula_full":"Li6 Mn12 B12 O36","formula_reduced":"LiMn2(BO3)2","formula_anonymous":"AB2C2D6","energy":-540.30193893,"energy_per_atom":-8.186393014090909,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-495.55393893,"band_gap":0.389,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":54.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:36:31.342000Z","spacegroup":1},{"id":"mp-1214964","created_at":"2022-09-04T14:44:09.891232Z","structure_string":"Ca42 Cd8 Bi36\n1.0\n8.589408 8.983161 0.000000\n-8.589408 8.983161 0.000000\n0.000000 0.705400 17.713612\nCa Cd Bi\n42 8 36\ndirect\n0.734307 0.734307 0.092306 Ca\n0.265693 0.265693 0.907694 Ca\n0.749787 0.076835 0.145086 Ca\n0.250213 0.923165 0.854914 Ca\n0.923165 0.250213 0.854914 Ca\n0.076835 0.749787 0.145086 Ca\n0.403839 0.740063 0.153909 Ca\n0.596161 0.259937 0.846091 Ca\n0.259937 0.596161 0.846091 Ca\n0.740063 0.403839 0.153909 Ca\n0.756603 0.072863 0.352763 Ca\n0.243397 0.927137 0.647237 Ca\n0.927137 0.243397 0.647237 Ca\n0.072863 0.756603 0.352763 Ca\n0.511079 0.257924 0.056042 Ca\n0.488921 0.742076 0.943958 Ca\n0.742076 0.488921 0.943958 Ca\n0.257924 0.511079 0.056042 Ca\n0.269914 0.003250 0.060635 Ca\n0.730086 0.996750 0.939365 Ca\n0.996750 0.730086 0.939365 Ca\n0.003250 0.269914 0.060635 Ca\n0.429260 0.677526 0.384506 Ca\n0.570740 0.322474 0.615494 Ca\n0.322474 0.570740 0.615494 Ca\n0.677526 0.429260 0.384506 Ca\n0.769876 0.007741 0.575486 Ca\n0.230124 0.992259 0.424514 Ca\n0.992259 0.230124 0.424514 Ca\n0.007741 0.769876 0.575486 Ca\n0.424750 0.070155 0.243049 Ca\n0.575250 0.929845 0.756951 Ca\n0.929845 0.575250 0.756951 Ca\n0.070155 0.424750 0.243049 Ca\n0.404157 0.404157 0.254717 Ca\n0.595843 0.595843 0.745283 Ca\n0.506333 0.181395 0.435075 Ca\n0.493667 0.818605 0.564925 Ca\n0.818605 0.493667 0.564925 Ca\n0.181395 0.506333 0.435075 Ca\n0.746783 0.746783 0.420543 Ca\n0.253217 0.253217 0.579457 Ca\n0.840813 0.840813 0.754156 Cd\n0.159187 0.159187 0.245844 Cd\n0.994116 0.994116 0.796793 Cd\n0.005884 0.005884 0.203207 Cd\n0.607125 0.853769 0.246501 Cd\n0.392875 0.146231 0.753499 Cd\n0.146231 0.392875 0.753499 Cd\n0.853769 0.607125 0.246501 Cd\n0.748976 0.748976 0.618968 Bi\n0.251024 0.251024 0.381032 Bi\n0.537138 0.537138 0.078340 Bi\n0.462862 0.462862 0.921660 Bi\n0.847333 0.847333 0.258308 Bi\n0.152667 0.152667 0.741692 Bi\n0.576656 0.576656 0.536939 Bi\n0.423344 0.423344 0.463061 Bi\n0.225380 0.915181 0.244217 Bi\n0.774620 0.084819 0.755783 Bi\n0.084819 0.774620 0.755783 Bi\n0.915181 0.225380 0.244217 Bi\n0.532988 0.929074 0.396785 Bi\n0.467012 0.070926 0.603215 Bi\n0.070926 0.467012 0.603215 Bi\n0.929074 0.532988 0.396785 Bi\n0.755513 0.244487 0.500000 Bi\n0.244487 0.755513 0.500000 Bi\n0.933483 0.933483 0.055611 Bi\n0.066517 0.066517 0.944389 Bi\n0.263300 0.263300 0.109570 Bi\n0.736700 0.736700 0.890430 Bi\n0.756589 0.243411 0.000000 Bi\n0.243411 0.756589 0.000000 Bi\n0.543736 0.942733 0.090381 Bi\n0.456264 0.057267 0.909619 Bi\n0.057267 0.456264 0.909619 Bi\n0.942733 0.543736 0.090381 Bi\n0.608144 0.608144 0.258045 Bi\n0.391856 0.391856 0.741955 Bi\n0.949798 0.949798 0.431992 Bi\n0.050202 0.050202 0.568008 Bi\n0.602326 0.239858 0.255631 Bi\n0.397674 0.760142 0.744369 Bi\n0.760142 0.397674 0.744369 Bi\n0.239858 0.602326 0.255631 Bi\n","nsites":86,"nelements":3,"elements":["Ca","Cd","Bi"],"chemical_system":"Bi-Ca-Cd","density":6.138931213900644,"density_atomic":0.03146073844949694,"volume":2733.565842329271,"volume_molar":19.14176544097074,"formula_full":"Ca42 Cd8 Bi36","formula_reduced":"Ca21(Cd2Bi9)2","formula_anonymous":"A4B18C21","energy":-298.06951789,"energy_per_atom":-3.4659246266279067,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-298.06951789,"band_gap":0.1520000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1516503,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.127000Z","spacegroup":12},{"id":"mp-1217949","created_at":"2022-09-04T14:44:09.904744Z","structure_string":"Ta1 Nb2 Fe1 Se10\n1.0\n3.541356 0.000000 0.000000\n0.000000 9.692018 0.000000\n0.000000 3.864733 9.410934\nTa Nb Fe Se\n1 2 1 10\ndirect\n0.500000 0.458900 0.918060 Ta\n0.000000 0.284475 0.627328 Nb\n0.500000 0.714270 0.361943 Nb\n0.000000 0.542811 0.103367 Fe\n0.500000 0.063235 0.750721 Se\n0.000000 0.937032 0.239984 Se\n0.500000 0.488432 0.631449 Se\n0.000000 0.513753 0.354840 Se\n0.500000 0.166475 0.499415 Se\n0.000000 0.828680 0.490779 Se\n0.000000 0.257951 0.908145 Se\n0.500000 0.723829 0.091394 Se\n0.000000 0.664306 0.846039 Se\n0.500000 0.355851 0.176535 Se\n","nsites":14,"nelements":4,"elements":["Ta","Nb","Fe","Se"],"chemical_system":"Fe-Nb-Se-Ta","density":6.231733479379731,"density_atomic":0.04334225559818186,"volume":323.0104157428133,"volume_molar":13.894387075352439,"formula_full":"Ta1 Nb2 Fe1 Se10","formula_reduced":"TaNb2FeSe10","formula_anonymous":"ABC2D10","energy":-88.79944942,"energy_per_atom":-6.342817815714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.07944942,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012489,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.703000Z","spacegroup":6},{"id":"mp-778072","created_at":"2022-09-04T14:44:09.907659Z","structure_string":"Ba4 Y10 F38\n1.0\n6.317723 0.000000 0.000000\n0.000000 7.889153 0.000000\n0.000000 2.668279 26.084975\nBa Y F\n4 10 38\ndirect\n0.235564 0.763683 0.738087 Ba\n0.267419 0.766088 0.170715 Ba\n0.767419 0.233912 0.829285 Ba\n0.735564 0.236317 0.261913 Ba\n0.758955 0.841078 0.969631 Y\n0.746161 0.829670 0.535706 Y\n0.241186 0.861433 0.332530 Y\n0.264167 0.557998 0.900546 Y\n0.246391 0.469247 0.596681 Y\n0.746391 0.530753 0.403319 Y\n0.764167 0.442002 0.099454 Y\n0.741186 0.138567 0.667470 Y\n0.246161 0.170330 0.464294 Y\n0.258955 0.158922 0.030369 Y\n0.025177 0.988644 0.997921 F\n0.478187 0.990357 0.703235 F\n0.753452 0.966943 0.604882 F\n0.933035 0.959209 0.718595 F\n0.002533 0.995088 0.500598 F\n0.480654 0.708421 0.943004 F\n0.258693 0.013202 0.104894 F\n0.989393 0.676006 0.935086 F\n0.271685 0.748393 0.833798 F\n0.487048 0.660191 0.567044 F\n0.235685 0.709305 0.267069 F\n0.511319 0.717291 0.368543 F\n0.249931 0.565201 0.671210 F\n0.743934 0.677556 0.470236 F\n0.991649 0.649560 0.569130 F\n0.013892 0.693931 0.375603 F\n0.578016 0.594210 0.149724 F\n0.251698 0.346736 0.962552 F\n0.536291 0.433540 0.869158 F\n0.036291 0.566460 0.130842 F\n0.751698 0.653264 0.037448 F\n0.078016 0.405790 0.850276 F\n0.513892 0.306069 0.624397 F\n0.491649 0.350440 0.430870 F\n0.243934 0.322444 0.529764 F\n0.749931 0.434799 0.328790 F\n0.011319 0.282709 0.631457 F\n0.735685 0.290695 0.732931 F\n0.987048 0.339809 0.432956 F\n0.771685 0.251607 0.166202 F\n0.489393 0.323994 0.064914 F\n0.758693 0.986798 0.895106 F\n0.980654 0.291579 0.056996 F\n0.502533 0.004912 0.499402 F\n0.433035 0.040791 0.281405 F\n0.253452 0.033057 0.395118 F\n0.978187 0.009643 0.296765 F\n0.525177 0.011356 0.002079 F\n","nsites":52,"nelements":3,"elements":["Ba","Y","F"],"chemical_system":"Ba-F-Y","density":2.759198526975175,"density_atomic":0.039996497310670974,"volume":1300.1138473724927,"volume_molar":15.056670370965978,"formula_full":"Ba4 Y10 F38","formula_reduced":"Ba2Y5F19","formula_anonymous":"A2B5C19","energy":-368.16662165,"energy_per_atom":-7.080127339423077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-350.61062165,"band_gap":6.1194,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0087779,"is_theoretical":true,"updated_at":"2021-11-28T01:36:33.015000Z","spacegroup":4},{"id":"mp-1204376","created_at":"2022-09-04T14:44:09.919973Z","structure_string":"La2 Cd40 Ni4\n1.0\n0.000000 7.921700 7.921700\n7.921700 0.000000 7.921700\n7.921700 7.921700 0.000000\nLa Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.568678 0.300502 0.300502 Cd\n0.300502 0.568678 0.830318 Cd\n0.300502 0.830318 0.568678 Cd\n0.830318 0.300502 0.300502 Cd\n0.300502 0.300502 0.568678 Cd\n0.568678 0.830318 0.300502 Cd\n0.830318 0.568678 0.300502 Cd\n0.300502 0.300502 0.830318 Cd\n0.300502 0.568678 0.300502 Cd\n0.830318 0.300502 0.568678 Cd\n0.568678 0.300502 0.830318 Cd\n0.300502 0.830318 0.300502 Cd\n0.681322 0.949498 0.949498 Cd\n0.949498 0.681322 0.419682 Cd\n0.949498 0.419682 0.681322 Cd\n0.419682 0.949498 0.949498 Cd\n0.949498 0.949498 0.681322 Cd\n0.681322 0.419682 0.949498 Cd\n0.419682 0.681322 0.949498 Cd\n0.949498 0.949498 0.419682 Cd\n0.949498 0.681322 0.949498 Cd\n0.419682 0.949498 0.681322 Cd\n0.681322 0.949498 0.419682 Cd\n0.949498 0.419682 0.949498 Cd\n0.863017 0.863017 0.136983 Cd\n0.136983 0.136983 0.863017 Cd\n0.863017 0.136983 0.863017 Cd\n0.136983 0.863017 0.136983 Cd\n0.136983 0.863017 0.863017 Cd\n0.863017 0.136983 0.136983 Cd\n0.386983 0.386983 0.113017 Cd\n0.113017 0.113017 0.386983 Cd\n0.386983 0.113017 0.386983 Cd\n0.113017 0.386983 0.113017 Cd\n0.113017 0.386983 0.386983 Cd\n0.386983 0.113017 0.113017 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n","nsites":46,"nelements":3,"elements":["La","Cd","Ni"],"chemical_system":"Cd-La-Ni","density":8.365985106373229,"density_atomic":0.046267140797566844,"volume":994.2261226226261,"volume_molar":13.016020995005382,"formula_full":"La2 Cd40 Ni4","formula_reduced":"La(Cd10Ni)2","formula_anonymous":"AB2C20","energy":-74.44844609,"energy_per_atom":-1.6184444802173914,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.44844609,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.049657,"is_theoretical":false,"updated_at":"2021-11-28T01:36:37.233000Z","spacegroup":227},{"id":"mp-1211548","created_at":"2022-09-04T14:44:09.906558Z","structure_string":"K3 La3 S6 O27\n1.0\n3.662152 -6.343033 0.000000\n3.662152 6.343033 0.000000\n0.000000 0.000000 13.429506\nK La S O\n3 3 6 27\ndirect\n0.449470 0.000000 0.333333 K\n0.000000 0.449470 0.666667 K\n0.550530 0.550530 0.000000 K\n0.453808 0.000000 0.833333 La\n0.000000 0.453808 0.166667 La\n0.546192 0.546192 0.500000 La\n0.446475 0.006031 0.594020 S\n0.993969 0.440445 0.927353 S\n0.006031 0.446475 0.405980 S\n0.559555 0.553525 0.260687 S\n0.440445 0.993969 0.072647 S\n0.553525 0.559555 0.739313 S\n0.421883 0.159653 0.531708 O\n0.840347 0.262229 0.865041 O\n0.159653 0.421883 0.468292 O\n0.737771 0.578117 0.198375 O\n0.262229 0.840347 0.134959 O\n0.578117 0.737771 0.801625 O\n0.372865 0.489225 0.668376 O\n0.510775 0.883640 0.001709 O\n0.489225 0.372865 0.331624 O\n0.116360 0.627135 0.335043 O\n0.883640 0.510775 0.998291 O\n0.627135 0.116360 0.664957 O\n0.516838 0.381606 0.806255 O\n0.618394 0.135232 0.139588 O\n0.381606 0.516838 0.193745 O\n0.864768 0.483162 0.472921 O\n0.135232 0.618394 0.860412 O\n0.483162 0.864768 0.527079 O\n0.101739 0.000000 0.833333 O\n0.000000 0.101739 0.166667 O\n0.898261 0.898261 0.500000 O\n0.118420 0.374915 0.991837 O\n0.625085 0.743504 0.325171 O\n0.374915 0.118420 0.008163 O\n0.256496 0.881580 0.658504 O\n0.743504 0.625085 0.674829 O\n0.881580 0.256496 0.341496 O\n","nsites":39,"nelements":4,"elements":["K","La","S","O"],"chemical_system":"K-La-O-S","density":3.083036694672843,"density_atomic":0.06250881082624293,"volume":623.9120451100746,"volume_molar":9.634067070544459,"formula_full":"K3 La3 S6 O27","formula_reduced":"KLaS2O9","formula_anonymous":"ABC2D9","energy":-262.83986269,"energy_per_atom":-6.739483658717949,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-244.29086269,"band_gap":0.4000999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0042964,"is_theoretical":true,"updated_at":"2021-11-28T01:36:26.639000Z","spacegroup":152},{"id":"mp-1194076","created_at":"2022-09-04T14:44:08.788943Z","structure_string":"Yb12 S18\n1.0\n3.515196 -6.486706 0.000000\n3.515196 6.486706 0.000000\n0.000000 0.000000 15.004023\nYb S\n12 18\ndirect\n0.024092 0.024092 0.010296 Yb\n0.975908 0.975908 0.510296 Yb\n0.976316 0.976316 0.231818 Yb\n0.023684 0.023684 0.731818 Yb\n0.667658 0.319988 0.002056 Yb\n0.319988 0.667658 0.002056 Yb\n0.332342 0.680012 0.502056 Yb\n0.680012 0.332342 0.502056 Yb\n0.675731 0.341747 0.233846 Yb\n0.341747 0.675731 0.233846 Yb\n0.324269 0.658253 0.733846 Yb\n0.658253 0.324269 0.733846 Yb\n0.340922 0.340922 0.117070 S\n0.017326 0.680897 0.122540 S\n0.680897 0.017326 0.122540 S\n0.659078 0.659078 0.617070 S\n0.982674 0.319103 0.622540 S\n0.319103 0.982674 0.622540 S\n0.331317 0.331317 0.448548 S\n0.884948 0.667499 0.372207 S\n0.667499 0.884948 0.372207 S\n0.668683 0.668683 0.948548 S\n0.115052 0.332501 0.872207 S\n0.332501 0.115052 0.872207 S\n0.322934 0.322934 0.308472 S\n0.018089 0.477486 0.364899 S\n0.477486 0.018089 0.364899 S\n0.677066 0.677066 0.808472 S\n0.981911 0.522514 0.864899 S\n0.522514 0.981911 0.864899 S\n","nsites":30,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.439931710649156,"density_atomic":0.04384396049937154,"volume":684.2447547691322,"volume_molar":13.735394091704652,"formula_full":"Yb12 S18","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-149.64299656,"energy_per_atom":-4.988099885333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.58899656,"band_gap":1.5713999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001318,"is_theoretical":true,"updated_at":"2021-11-28T01:36:27.604000Z","spacegroup":36}]}