{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=44","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=42","results":[{"id":"mp-1213467","created_at":"2022-09-04T14:43:49.221108Z","structure_string":"Cu2 S2 O14\n1.0\n6.710207 2.761190 0.000000\n-6.710207 2.761190 0.000000\n0.000000 0.810756 7.035225\nCu S O\n2 2 14\ndirect\n0.978235 0.747470 0.749415 Cu\n0.747470 0.978235 0.249415 Cu\n0.991694 0.196654 0.826441 S\n0.196654 0.991694 0.326441 S\n0.974988 0.346124 0.697068 O\n0.346124 0.974988 0.197068 O\n0.531814 0.293236 0.737787 O\n0.293236 0.531814 0.237787 O\n0.772679 0.058942 0.990524 O\n0.058942 0.772679 0.490524 O\n0.888107 0.615611 0.985599 O\n0.615611 0.888107 0.485599 O\n0.245745 0.352929 0.900287 O\n0.352929 0.245745 0.400287 O\n0.069515 0.427344 0.284204 O\n0.427344 0.069515 0.784204 O\n0.920579 0.978333 0.719674 O\n0.978333 0.920579 0.219674 O\n","nsites":18,"nelements":3,"elements":["Cu","S","O"],"chemical_system":"Cu-O-S","density":2.6447246965460893,"density_atomic":0.06904501181848356,"volume":260.6994991516729,"volume_molar":8.722050444182639,"formula_full":"Cu2 S2 O14","formula_reduced":"CuSO7","formula_anonymous":"ABC7","energy":-94.57481301,"energy_per_atom":-5.254156278333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.32081301,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9999847,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.333000Z","spacegroup":9},{"id":"mp-1098637","created_at":"2022-09-04T14:43:46.752916Z","structure_string":"K1 Mg30 Al1 O32\n1.0\n8.570336 0.000000 0.000000\n0.000000 8.570336 0.000000\n0.000000 0.000000 8.528482\nK Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252777 0.000000 0.250797 Mg\n0.252777 0.000000 0.749203 Mg\n0.747223 0.000000 0.250797 Mg\n0.747223 0.000000 0.749203 Mg\n0.249957 0.500000 0.251249 Mg\n0.249957 0.500000 0.748751 Mg\n0.750043 0.500000 0.251249 Mg\n0.750043 0.500000 0.748751 Mg\n0.000000 0.252777 0.250797 Mg\n0.000000 0.252777 0.749203 Mg\n0.500000 0.249957 0.251249 Mg\n0.500000 0.249957 0.748751 Mg\n0.000000 0.747223 0.250797 Mg\n0.000000 0.747223 0.749203 Mg\n0.500000 0.750043 0.251249 Mg\n0.500000 0.750043 0.748751 Mg\n0.250407 0.250407 0.000000 Mg\n0.251312 0.251312 0.500000 Mg\n0.749593 0.250407 0.000000 Mg\n0.748688 0.251312 0.500000 Mg\n0.250407 0.749593 0.000000 Mg\n0.251312 0.748688 0.500000 Mg\n0.749593 0.749593 0.000000 Mg\n0.748688 0.748688 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.240112 0.000000 O\n0.000000 0.272663 0.500000 O\n0.500000 0.248917 0.000000 O\n0.500000 0.253362 0.500000 O\n0.000000 0.759888 0.000000 O\n0.000000 0.727337 0.500000 O\n0.500000 0.751083 0.000000 O\n0.500000 0.746638 0.500000 O\n0.249225 0.249225 0.249471 O\n0.249225 0.249225 0.750529 O\n0.750775 0.249225 0.249471 O\n0.750775 0.249225 0.750529 O\n0.249225 0.750775 0.249471 O\n0.249225 0.750775 0.750529 O\n0.750775 0.750775 0.249471 O\n0.750775 0.750775 0.750529 O\n0.000000 0.000000 0.215663 O\n0.000000 0.000000 0.784337 O\n0.500000 0.000000 0.243858 O\n0.500000 0.000000 0.756142 O\n0.000000 0.500000 0.243858 O\n0.000000 0.500000 0.756142 O\n0.500000 0.500000 0.248251 O\n0.500000 0.500000 0.751749 O\n0.240112 0.000000 0.000000 O\n0.272663 0.000000 0.500000 O\n0.759888 0.000000 0.000000 O\n0.727337 0.000000 0.500000 O\n0.248917 0.500000 0.000000 O\n0.253362 0.500000 0.500000 O\n0.751083 0.500000 0.000000 O\n0.746638 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["K","Mg","Al","O"],"chemical_system":"Al-K-Mg-O","density":3.465191467971771,"density_atomic":0.10216744654422412,"volume":626.4226244736087,"volume_molar":5.894383155982331,"formula_full":"K1 Mg30 Al1 O32","formula_reduced":"KMg30AlO32","formula_anonymous":"ABC30D32","energy":-402.76120079,"energy_per_atom":-6.29314376234375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-380.77720079,"band_gap":4.2468,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000521,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.094000Z","spacegroup":123},{"id":"mp-1221221","created_at":"2022-09-04T14:43:46.831711Z","structure_string":"Na6 Zn6 As6 O32\n1.0\n6.564700 -6.627549 0.000000\n6.564700 6.627549 0.000000\n-0.126299 0.000000 9.327580\nNa Zn As O\n6 6 6 32\ndirect\n0.327646 0.670844 0.330950 Na\n0.670844 0.330950 0.327646 Na\n0.330950 0.327646 0.670844 Na\n0.170844 0.827646 0.830950 Na\n0.830950 0.170844 0.827646 Na\n0.827646 0.830950 0.170844 Na\n0.992134 0.751053 0.502302 Zn\n0.502302 0.992134 0.751053 Zn\n0.751053 0.502302 0.992134 Zn\n0.492134 0.002302 0.251053 Zn\n0.251053 0.492134 0.002302 Zn\n0.002302 0.251053 0.492134 Zn\n0.500003 0.748637 0.001201 As\n0.001201 0.500003 0.748637 As\n0.748637 0.001201 0.500003 As\n0.000003 0.501201 0.248637 As\n0.248637 0.000003 0.501201 As\n0.501201 0.248637 0.000003 As\n0.630621 0.653013 0.917073 O\n0.917073 0.630621 0.653013 O\n0.653013 0.917073 0.630621 O\n0.372353 0.647534 0.088222 O\n0.084226 0.629488 0.355503 O\n0.348751 0.911383 0.374069 O\n0.629488 0.355503 0.084226 O\n0.911383 0.374069 0.348751 O\n0.647534 0.088222 0.372353 O\n0.374069 0.348751 0.911383 O\n0.088222 0.372353 0.647534 O\n0.355503 0.084226 0.629488 O\n0.129488 0.584226 0.855503 O\n0.411383 0.848751 0.874069 O\n0.147534 0.872353 0.588222 O\n0.874069 0.411383 0.848751 O\n0.588222 0.147534 0.872353 O\n0.855503 0.129488 0.584226 O\n0.130621 0.417073 0.153013 O\n0.417073 0.153013 0.130621 O\n0.153013 0.130621 0.417073 O\n0.872353 0.588222 0.147534 O\n0.584226 0.855503 0.129488 O\n0.848751 0.874069 0.411383 O\n0.944991 0.944991 0.944991 O\n0.077798 0.922842 0.077963 O\n0.922842 0.077963 0.077798 O\n0.077963 0.077798 0.922842 O\n0.422842 0.577798 0.577963 O\n0.577963 0.422842 0.577798 O\n0.444991 0.444991 0.444991 O\n0.577798 0.577963 0.422842 O\n","nsites":50,"nelements":4,"elements":["Na","Zn","As","O"],"chemical_system":"As-Na-O-Zn","density":3.0522695189194367,"density_atomic":0.06160318899269885,"volume":811.6462932775437,"volume_molar":9.775696450899222,"formula_full":"Na6 Zn6 As6 O32","formula_reduced":"Na3Zn3As3O16","formula_anonymous":"A3B3C3D16","energy":-271.50435632,"energy_per_atom":-5.4300871264,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-249.52035632,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.1633077,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.466000Z","spacegroup":161},{"id":"mp-1217265","created_at":"2022-09-04T14:43:49.370399Z","structure_string":"Th1 U1 S2\n1.0\n3.965967 0.000000 0.000000\n0.000000 3.965967 0.000000\n0.000000 0.000000 5.615632\nTh U S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n","nsites":4,"nelements":3,"elements":["Th","U","S"],"chemical_system":"S-Th-U","density":10.042773900457409,"density_atomic":0.045285916219486605,"volume":88.32768184733763,"volume_molar":13.2980433272291,"formula_full":"Th1 U1 S2","formula_reduced":"ThUS2","formula_anonymous":"ABC2","energy":-34.28109164,"energy_per_atom":-8.57027291,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.27509164,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.4843281,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.929000Z","spacegroup":123},{"id":"mp-1215153","created_at":"2022-09-04T14:43:47.019212Z","structure_string":"Ca6 As4 W20 O16\n1.0\n6.194604 -0.343738 -0.943527\n-1.870844 9.523241 -5.098069\n0.552946 1.683655 13.973741\nCa As W O\n6 4 20 16\ndirect\n0.455551 0.543738 0.329878 Ca\n0.544449 0.456262 0.670122 Ca\n0.229383 0.855345 0.331486 Ca\n0.770617 0.144655 0.668514 Ca\n0.806553 0.043548 0.312700 Ca\n0.193447 0.956452 0.687300 Ca\n0.720906 0.137735 0.136417 As\n0.279094 0.862265 0.863583 As\n0.262408 0.139317 0.540580 As\n0.737592 0.860683 0.459420 As\n0.261965 0.592424 0.549260 W\n0.738035 0.407576 0.450740 W\n0.062979 0.681762 0.029815 W\n0.937021 0.318238 0.970185 W\n0.980570 0.580074 0.379262 W\n0.019430 0.419926 0.620738 W\n0.266391 0.525845 0.110795 W\n0.733609 0.474155 0.889205 W\n0.096999 0.081680 0.926956 W\n0.903001 0.918320 0.073044 W\n0.398048 0.914672 0.063672 W\n0.601952 0.085328 0.936328 W\n0.562492 0.668769 0.034242 W\n0.437508 0.331231 0.965758 W\n0.392004 0.252667 0.127343 W\n0.607996 0.747333 0.872657 W\n0.785928 0.519595 0.129119 W\n0.214072 0.480405 0.870881 W\n0.203867 0.338238 0.406456 W\n0.796133 0.661762 0.593544 W\n0.106710 0.574591 0.241851 O\n0.893290 0.425409 0.758149 O\n0.084893 0.218613 0.618708 O\n0.915107 0.781387 0.381292 O\n0.729166 0.014706 0.456829 O\n0.270834 0.985294 0.543171 O\n0.519766 0.232564 0.601719 O\n0.480234 0.767436 0.398281 O\n0.199199 0.111631 0.408754 O\n0.800801 0.888369 0.591246 O\n0.860248 0.255400 0.365753 O\n0.139752 0.744600 0.634247 O\n0.312847 0.320235 0.266105 O\n0.687153 0.679765 0.733895 O\n0.183041 0.057699 0.079330 O\n0.816959 0.942301 0.920670 O\n","nsites":46,"nelements":4,"elements":["Ca","As","W","O"],"chemical_system":"As-Ca-O-W","density":8.464939888813639,"density_atomic":0.052425076639389535,"volume":877.4426848512786,"volume_molar":11.487137732623305,"formula_full":"Ca6 As4 W20 O16","formula_reduced":"Ca3As2(W5O4)2","formula_anonymous":"A2B3C8D10","energy":-370.93398139,"energy_per_atom":-8.063782204130435,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.18198139,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.9773771,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.910000Z","spacegroup":2},{"id":"mp-1206288","created_at":"2022-09-04T14:43:49.466428Z","structure_string":"Np2 Si4 Ni2\n1.0\n0.000000 0.000000 4.012317\n4.003549 0.000000 0.000000\n-2.001774 8.081289 0.000000\nNp Si Ni\n2 4 2\ndirect\n0.250000 0.396448 0.792897 Np\n0.750000 0.603552 0.207103 Np\n0.250000 0.040129 0.080257 Si\n0.750000 0.959871 0.919743 Si\n0.250000 0.749474 0.498949 Si\n0.750000 0.250526 0.501051 Si\n0.250000 0.179786 0.359572 Ni\n0.750000 0.820214 0.640428 Ni\n","nsites":8,"nelements":3,"elements":["Np","Si","Ni"],"chemical_system":"Ni-Np-Si","density":9.001883705399866,"density_atomic":0.06162670710398937,"volume":129.81384818274876,"volume_molar":9.771965829422292,"formula_full":"Np2 Si4 Ni2","formula_reduced":"NpSi2Ni","formula_anonymous":"ABC2","energy":-62.86830266,"energy_per_atom":-7.8585378325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.15230266,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.2149875,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.468000Z","spacegroup":63},{"id":"mp-1178090","created_at":"2022-09-04T14:43:49.470879Z","structure_string":"Li12 Mn7 V1 P12 O48\n1.0\n8.639473 0.000000 0.000000\n0.098314 8.735918 0.000000\n0.498354 0.079850 12.291735\nLi Mn V P O\n12 7 1 12 48\ndirect\n0.919468 0.081455 0.696150 Li\n0.920037 0.696629 0.760115 Li\n0.792366 0.781935 0.173871 Li\n0.709474 0.278667 0.326596 Li\n0.576881 0.193657 0.738563 Li\n0.576846 0.584652 0.803104 Li\n0.421112 0.419253 0.198095 Li\n0.419868 0.804879 0.263205 Li\n0.292254 0.718517 0.671882 Li\n0.206540 0.216983 0.827741 Li\n0.083428 0.305675 0.237135 Li\n0.081344 0.918093 0.303050 Li\n0.746947 0.037546 0.898152 Mn\n0.752019 0.458730 0.110083 Mn\n0.748791 0.957621 0.390899 Mn\n0.251983 0.040155 0.608841 Mn\n0.247446 0.542894 0.890107 Mn\n0.252452 0.962791 0.101741 Mn\n0.248770 0.462957 0.397996 Mn\n0.752000 0.531436 0.607430 V\n0.965135 0.249806 0.493525 P\n0.893947 0.383371 0.855048 P\n0.899932 0.098709 0.154736 P\n0.602951 0.598404 0.347627 P\n0.602595 0.885822 0.641169 P\n0.539730 0.752450 0.005189 P\n0.459975 0.249141 0.996077 P\n0.397789 0.115997 0.359626 P\n0.395224 0.399912 0.657017 P\n0.099801 0.900800 0.844887 P\n0.105080 0.617178 0.140823 P\n0.039210 0.746827 0.505019 P\n0.952133 0.865191 0.433741 O\n0.917883 0.892816 0.849588 O\n0.929427 0.678594 0.595728 O\n0.929588 0.596198 0.166944 O\n0.898073 0.367644 0.575307 O\n0.856341 0.214218 0.822446 O\n0.856330 0.404652 0.977582 O\n0.859575 0.976562 0.246725 O\n0.849635 0.261088 0.192924 O\n0.833155 0.174966 0.434478 O\n0.829559 0.043933 0.052353 O\n0.801655 0.501895 0.786402 O\n0.695219 0.005593 0.702508 O\n0.673910 0.545372 0.451975 O\n0.671744 0.675153 0.066067 O\n0.650984 0.758791 0.306061 O\n0.635254 0.897120 0.517280 O\n0.639450 0.717856 0.678718 O\n0.644749 0.475128 0.256292 O\n0.604616 0.872766 0.923656 O\n0.569693 0.179980 0.904111 O\n0.576463 0.392147 0.651900 O\n0.574705 0.093542 0.333944 O\n0.545881 0.363188 0.067475 O\n0.454445 0.637646 0.934565 O\n0.425250 0.908382 0.666173 O\n0.420781 0.605145 0.351390 O\n0.429815 0.821936 0.096930 O\n0.394925 0.127965 0.076721 O\n0.357546 0.524392 0.748177 O\n0.361088 0.285318 0.322743 O\n0.365856 0.105398 0.483434 O\n0.345749 0.239836 0.697466 O\n0.327306 0.327391 0.936062 O\n0.323785 0.457687 0.554705 O\n0.304673 0.996853 0.298075 O\n0.200101 0.496628 0.202794 O\n0.170979 0.956609 0.946972 O\n0.173269 0.821299 0.561956 O\n0.151071 0.738778 0.806093 O\n0.138789 0.022238 0.752449 O\n0.135706 0.604291 0.016679 O\n0.142564 0.785731 0.176275 O\n0.101634 0.627186 0.421460 O\n0.069332 0.403697 0.831498 O\n0.074205 0.320539 0.402555 O\n0.081919 0.106234 0.150684 O\n0.051794 0.131488 0.564443 O\n","nsites":80,"nelements":5,"elements":["Li","Mn","V","P","O"],"chemical_system":"Li-Mn-O-P-V","density":2.9685481920721672,"density_atomic":0.08623448970738826,"volume":927.7030602425643,"volume_molar":6.983448015329352,"formula_full":"Li12 Mn7 V1 P12 O48","formula_reduced":"Li12Mn7V(PO4)12","formula_anonymous":"AB7C12D12E48","energy":-605.54681389,"energy_per_atom":-7.569335173624999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-559.19481389,"band_gap":0.6222000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":30.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.025000Z","spacegroup":1},{"id":"mp-1224154","created_at":"2022-09-04T14:43:44.263766Z","structure_string":"K8 P8 Pd4 O28\n1.0\n7.086477 0.000000 0.000000\n0.000000 9.555483 0.000000\n0.000000 0.000000 11.165378\nK P Pd O\n8 8 4 28\ndirect\n0.750000 0.409196 0.467388 K\n0.750000 0.909196 0.032612 K\n0.250000 0.590804 0.532612 K\n0.250000 0.090804 0.967388 K\n0.250000 0.649647 0.968079 K\n0.250000 0.149647 0.531921 K\n0.750000 0.350353 0.031921 K\n0.750000 0.850353 0.468079 K\n0.465834 0.365525 0.769213 P\n0.034166 0.865525 0.730787 P\n0.965834 0.634475 0.230787 P\n0.534166 0.134475 0.269213 P\n0.534166 0.634475 0.230787 P\n0.965834 0.134475 0.269213 P\n0.034166 0.365525 0.769213 P\n0.465834 0.865525 0.730787 P\n0.750000 0.613192 0.756076 Pd\n0.750000 0.113192 0.743924 Pd\n0.250000 0.386808 0.243924 Pd\n0.250000 0.886808 0.256076 Pd\n0.551117 0.231702 0.827927 O\n0.948883 0.731702 0.672073 O\n0.051117 0.768298 0.172073 O\n0.448883 0.268298 0.327927 O\n0.448883 0.768298 0.172073 O\n0.051117 0.268298 0.327927 O\n0.948883 0.231702 0.827927 O\n0.551117 0.731702 0.672073 O\n0.539306 0.498457 0.835954 O\n0.960694 0.998457 0.664046 O\n0.039306 0.501543 0.164046 O\n0.460694 0.001543 0.335954 O\n0.460694 0.501543 0.164046 O\n0.039306 0.001543 0.335954 O\n0.960694 0.498457 0.835954 O\n0.539306 0.998457 0.664046 O\n0.469437 0.370801 0.634797 O\n0.030563 0.870801 0.865203 O\n0.969437 0.629199 0.365203 O\n0.530563 0.129199 0.134797 O\n0.530563 0.629199 0.365203 O\n0.969437 0.129199 0.134797 O\n0.030563 0.370801 0.634797 O\n0.469437 0.870801 0.865203 O\n0.250000 0.355630 0.820963 O\n0.250000 0.855630 0.679037 O\n0.750000 0.644370 0.179037 O\n0.750000 0.144370 0.320963 O\n","nsites":48,"nelements":4,"elements":["K","P","Pd","O"],"chemical_system":"K-O-P-Pd","density":3.1500277470500633,"density_atomic":0.06348699637898211,"volume":756.0603389309309,"volume_molar":9.485628716865364,"formula_full":"K8 P8 Pd4 O28","formula_reduced":"K2P2PdO7","formula_anonymous":"AB2C2D7","energy":-325.55292909,"energy_per_atom":-6.782352689375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-306.31692909,"band_gap":1.1969,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018055,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.536000Z","spacegroup":62},{"id":"mp-675286","created_at":"2022-09-04T14:43:47.818748Z","structure_string":"Ca3 U1 N4\n1.0\n0.000000 3.461030 4.997616\n3.460919 0.000000 4.997616\n3.460919 3.461030 0.000000\nCa U N\n3 1 4\ndirect\n0.748286 0.751714 0.751714 Ca\n0.248286 0.251714 0.251714 Ca\n0.498722 0.501278 0.501278 Ca\n0.000532 0.999468 0.999468 U\n0.999493 0.000507 0.515658 N\n0.200336 0.204063 0.799664 N\n0.484342 0.515658 0.000507 N\n0.795937 0.799664 0.204063 N\n","nsites":8,"nelements":3,"elements":["Ca","U","N"],"chemical_system":"Ca-N-U","density":5.745972804550075,"density_atomic":0.06681905190276746,"volume":119.72633211918803,"volume_molar":9.012610308753242,"formula_full":"Ca3 U1 N4","formula_reduced":"Ca3UN4","formula_anonymous":"AB3C4","energy":-62.349446070000006,"energy_per_atom":-7.793680758750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-60.90544607,"band_gap":1.3689,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.39e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.034000Z","spacegroup":42},{"id":"mp-1030405","created_at":"2022-09-04T14:43:49.371306Z","structure_string":"Te4 Mo2 W2 Se2 S2\n1.0\n1.700651 -2.945614 0.000000\n1.700651 2.945614 0.000000\n0.000000 0.000000 38.711293\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.045513 Te\n0.333333 0.666667 0.420910 Te\n0.333333 0.666667 0.142358 Te\n0.333333 0.666667 0.518326 Te\n0.000000 0.000000 0.093910 Mo\n0.333333 0.666667 0.281795 Mo\n0.000000 0.000000 0.469632 W\n0.333333 0.666667 0.657587 W\n0.000000 0.000000 0.700347 Se\n0.000000 0.000000 0.614790 Se\n0.000000 0.000000 0.320555 S\n0.000000 0.000000 0.243027 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.531670020123929,"density_atomic":0.030940158832117787,"volume":387.8454556459246,"volume_molar":19.463832725217454,"formula_full":"Te4 Mo2 W2 Se2 S2","formula_reduced":"Te2MoWSeS","formula_anonymous":"ABCDE2","energy":-83.72962922,"energy_per_atom":-6.977469101666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.09162922,"band_gap":1.6716000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0200021,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.292000Z","spacegroup":156},{"id":"mp-1330329","created_at":"2022-09-04T14:43:46.648126Z","structure_string":"Mg4 Fe4 F20\n1.0\n9.736259 0.000000 0.000000\n0.000000 5.191651 0.000000\n0.000000 2.527472 7.021460\nMg Fe F\n4 4 20\ndirect\n0.011302 0.521298 0.755212 Mg\n0.511302 0.478702 0.744788 Mg\n0.988698 0.478702 0.244788 Mg\n0.488698 0.521298 0.255212 Mg\n0.754947 0.101733 0.603651 Fe\n0.254947 0.898267 0.896349 Fe\n0.245053 0.898267 0.396349 Fe\n0.745053 0.101733 0.103651 Fe\n0.889359 0.391250 0.583853 F\n0.389359 0.608750 0.916147 F\n0.110641 0.608750 0.416147 F\n0.610641 0.391250 0.083853 F\n0.604994 0.355056 0.491734 F\n0.104994 0.644944 0.008266 F\n0.395006 0.644944 0.508266 F\n0.895006 0.355056 0.991734 F\n0.402855 0.146166 0.803159 F\n0.902855 0.853834 0.696841 F\n0.597145 0.853834 0.196841 F\n0.097145 0.146166 0.303159 F\n0.135201 0.208341 0.843621 F\n0.635201 0.791659 0.656379 F\n0.864799 0.791659 0.156379 F\n0.364799 0.208341 0.343621 F\n0.682963 0.175062 0.834869 F\n0.182963 0.824938 0.665131 F\n0.317037 0.824938 0.165131 F\n0.817037 0.175062 0.334869 F\n","nsites":28,"nelements":3,"elements":["Mg","Fe","F"],"chemical_system":"F-Fe-Mg","density":3.2777392277304753,"density_atomic":0.07889200560276523,"volume":354.9155555885447,"volume_molar":7.633397977385075,"formula_full":"Mg4 Fe4 F20","formula_reduced":"MgFeF5","formula_anonymous":"ABC5","energy":-165.25277132000002,"energy_per_atom":-5.901884690000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-146.98877132,"band_gap":3.6849,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0003354,"is_theoretical":true,"updated_at":"2021-11-28T01:36:24.584000Z","spacegroup":14},{"id":"mp-1520563","created_at":"2022-09-04T14:43:51.359478Z","structure_string":"Nd1 Eu1 Mn1 Fe1 O6\n1.0\n-0.000000 -4.009790 -4.009790\n4.009790 -0.000000 -4.009790\n4.009790 -4.009790 -0.000000\nNd Eu Mn Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 -0.000000 Fe\n0.748528 0.251472 0.251472 O\n0.251472 0.748528 0.748528 O\n0.748528 0.251472 0.748528 O\n0.251472 0.748528 0.251472 O\n0.748528 0.748528 0.251472 O\n0.251472 0.251472 0.748528 O\n","nsites":10,"nelements":5,"elements":["Nd","Eu","Mn","Fe","O"],"chemical_system":"Eu-Fe-Mn-Nd-O","density":6.477533004524161,"density_atomic":0.07755416370799904,"volume":128.94214213502744,"volume_molar":7.765077298330622,"formula_full":"Nd1 Eu1 Mn1 Fe1 O6","formula_reduced":"NdEuMnFeO6","formula_anonymous":"ABCDE6","energy":-88.24884238000001,"energy_per_atom":-8.824884238000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.20284238,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.9997362,"is_theoretical":true,"updated_at":"2021-11-28T01:36:22.505000Z","spacegroup":216}]}