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{
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{
"id": "mp-729507",
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"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.956043 0.956803 0.791286 Ir\n0.036547 0.049079 0.207259 Ir\n0.208296 0.212865 0.035934 Ir\n0.797698 0.788912 0.956689 Ir\n0.651644 0.097362 0.101107 Cl\n0.454560 0.970235 0.257800 Cl\n0.532739 0.041695 0.753607 Cl\n0.958338 0.465390 0.815557 Cl\n0.751601 0.172202 0.533814 Cl\n0.093845 0.656634 0.648771 Cl\n0.346651 0.900244 0.910222 Cl\n0.908696 0.337640 0.347538 Cl\n0.263142 0.812389 0.460011 Cl\n0.030536 0.539381 0.183981 Cl\n0.184763 0.740478 0.042665 Cl\n0.814402 0.260437 0.958267 Cl\n",
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{
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"structure_string": "Rb4 V2 Cu2 S8\n1.0\n0.000000 6.814159 11.955503\n2.726186 0.000000 11.955503\n2.726186 6.814159 0.000000\nRb V Cu S\n4 2 2 8\ndirect\n0.947216 0.943511 0.303262 Rb\n0.300262 0.301639 0.953778 Rb\n0.690481 0.704355 0.062454 Rb\n0.056853 0.049656 0.700095 Rb\n0.121569 0.126268 0.122182 V\n0.875760 0.875267 0.867706 V\n0.380209 0.371007 0.376755 Cu\n0.627459 0.622981 0.629756 Cu\n0.603086 0.253522 0.966780 S\n0.692148 0.956012 0.247788 S\n0.960086 0.684454 0.610706 S\n0.249518 0.601940 0.682021 S\n0.758300 0.387861 0.306397 S\n0.322102 0.030172 0.745376 S\n0.036288 0.321631 0.401415 S\n0.389255 0.753513 0.041397 S\n",
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{
"id": "mp-1233126",
"created_at": "2022-09-04T14:40:55.569317Z",
"structure_string": "Mg1 P8 W2 O24\n1.0\n6.968272 -0.028416 2.680561\n-3.216030 6.662392 1.001398\n-0.317204 0.001582 10.051861\nMg P W O\n1 8 2 24\ndirect\n0.794170 0.044030 0.250013 Mg\n0.291506 0.248665 0.981998 P\n0.730948 0.273558 0.518060 P\n0.000147 0.686692 0.301166 P\n0.270821 0.733024 0.470894 P\n0.704106 0.741585 0.028999 P\n0.487690 0.300978 0.198796 P\n0.515401 0.692577 0.815371 P\n0.008037 0.330559 0.684679 P\n0.002079 0.999687 0.505989 W\n0.005836 0.507930 0.994021 W\n0.478436 0.464014 0.867315 O\n0.957878 0.359317 0.833841 O\n0.050067 0.671536 0.148494 O\n0.108143 0.289776 0.080809 O\n0.124422 0.800763 0.569602 O\n0.189972 0.685060 0.340683 O\n0.028322 0.140297 0.671946 O\n0.225330 0.514303 0.561370 O\n0.410704 0.206947 0.084673 O\n0.502027 0.855586 0.397588 O\n0.525458 0.530293 0.158914 O\n0.320086 0.198506 0.351577 O\n0.312364 0.700088 0.828210 O\n0.753175 0.899141 0.102624 O\n0.245859 0.091834 0.911052 O\n0.870979 0.189104 0.419255 O\n0.693118 0.791278 0.666086 O\n0.870645 0.693924 0.930362 O\n0.503162 0.157031 0.588697 O\n0.576346 0.787096 0.938318 O\n0.792225 0.495656 0.415560 O\n0.961825 0.870666 0.326405 O\n0.830991 0.345202 0.633152 O\n0.697012 0.288111 0.173476 O\n",
"nsites": 35,
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"elements": [
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],
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"density": 3.6063294838415185,
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"formula_full": "Mg1 P8 W2 O24",
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},
{
"id": "mp-1046932",
"created_at": "2022-09-04T14:40:55.691170Z",
"structure_string": "Ba2 Tl2 Ni4 O12\n1.0\n2.598316 2.585127 0.000000\n-2.598316 2.585127 0.000000\n0.000000 2.428243 23.004237\nBa Tl Ni O\n2 2 4 12\ndirect\n0.840908 0.841631 0.812415 Ba\n0.158369 0.159092 0.187585 Ba\n0.278871 0.272530 0.947231 Tl\n0.727470 0.721129 0.052769 Tl\n0.464752 0.454611 0.574069 Ni\n0.610252 0.610256 0.289270 Ni\n0.389744 0.389748 0.710730 Ni\n0.545389 0.535248 0.425931 Ni\n0.621442 0.118162 0.272347 O\n0.464784 0.954964 0.573516 O\n0.762633 0.774083 0.961351 O\n0.045036 0.535216 0.426484 O\n0.225917 0.237367 0.038649 O\n0.881838 0.378558 0.727653 O\n0.386482 0.890615 0.725032 O\n0.683459 0.681420 0.141490 O\n0.109385 0.613518 0.274968 O\n0.964282 0.454671 0.574847 O\n0.545329 0.035718 0.425153 O\n0.318580 0.316541 0.858510 O\n",
"nsites": 20,
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"O"
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"chemical_system": "Ba-Ni-O-Tl",
"density": 5.965317379043498,
"density_atomic": 0.06471699082602982,
"volume": 309.03785458386614,
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"formula_full": "Ba2 Tl2 Ni4 O12",
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"energy": -110.2765779,
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},
{
"id": "mp-1224092",
"created_at": "2022-09-04T14:40:55.936063Z",
"structure_string": "In5 Ag1 Se8\n1.0\n3.005833 -2.980469 5.898075\n-3.005833 2.980469 5.898075\n-6.043091 -5.992124 0.000000\nIn Ag Se\n5 1 8\ndirect\n0.011557 0.011557 0.500000 In\n0.488842 0.488842 0.000000 In\n0.499294 0.499294 0.500000 In\n0.011459 0.487298 0.754295 In\n0.487298 0.011459 0.245705 In\n0.000717 0.000717 0.000000 Ag\n0.614361 0.111709 0.984268 Se\n0.113060 0.621043 0.481766 Se\n0.111709 0.614361 0.015732 Se\n0.621043 0.113060 0.518234 Se\n0.111689 0.161607 0.250409 Se\n0.619665 0.647701 0.751822 Se\n0.161607 0.111689 0.749591 Se\n0.647701 0.619665 0.248178 Se\n",
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"density": 5.133456577307031,
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"volume": 424.9276326054793,
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"formula_full": "In5 Ag1 Se8",
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{
"id": "mp-831255",
"created_at": "2022-09-04T14:40:57.093591Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.862812 8.466876 0.000000\n-4.862812 8.466876 0.000000\n0.000000 0.161808 14.298685\nLi V P O\n6 6 16 58\ndirect\n0.768969 0.903924 0.807627 Li\n0.768199 0.318230 0.304373 Li\n0.681770 0.231801 0.695627 Li\n0.096076 0.231031 0.192373 Li\n0.072168 0.991740 0.742119 Li\n0.008260 0.927832 0.257881 Li\n0.431185 0.568815 0.000000 V\n0.557801 0.442199 0.500000 V\n0.999668 0.565358 0.504893 V\n0.997039 0.440459 0.993895 V\n0.559541 0.002961 0.006105 V\n0.434642 0.000332 0.495107 V\n0.770564 0.915143 0.590637 P\n0.914311 0.774435 0.091816 P\n0.302196 0.915577 0.090691 P\n0.663117 0.671669 0.882157 P\n0.671041 0.663635 0.383791 P\n0.303369 0.783799 0.590132 P\n0.216201 0.696631 0.409868 P\n0.912893 0.303878 0.591735 P\n0.084423 0.697804 0.909309 P\n0.775648 0.314171 0.089394 P\n0.685829 0.224352 0.910606 P\n0.328331 0.336883 0.117843 P\n0.336365 0.328959 0.616209 P\n0.696122 0.087107 0.408265 P\n0.084857 0.229436 0.409363 P\n0.225565 0.085689 0.908184 P\n0.801273 0.008752 0.327141 O\n0.737755 0.908974 0.079855 O\n0.995866 0.795058 0.826790 O\n0.912757 0.743322 0.585505 O\n0.616382 0.911902 0.573018 O\n0.667866 0.817424 0.922261 O\n0.461650 0.916332 0.078907 O\n0.211070 0.013052 0.821966 O\n0.346383 0.915982 0.577274 O\n0.815114 0.662231 0.432793 O\n0.920002 0.614785 0.076617 O\n0.521384 0.812886 0.424458 O\n0.672625 0.663902 0.778658 O\n0.680098 0.648431 0.280567 O\n0.518297 0.667561 0.927629 O\n0.921255 0.458175 0.582095 O\n0.813217 0.522409 0.929400 O\n0.341140 0.741416 0.084799 O\n0.198117 0.801883 0.500000 O\n0.198930 0.787789 0.323612 O\n0.212211 0.801070 0.676388 O\n0.459859 0.620418 0.576923 O\n0.670396 0.513365 0.428095 O\n0.258584 0.658860 0.915201 O\n0.617497 0.471601 0.073611 O\n0.919142 0.342353 0.083352 O\n0.002390 0.797908 0.002476 O\n0.986948 0.788930 0.178034 O\n0.003498 0.233136 0.319876 O\n0.084018 0.653617 0.422726 O\n0.379582 0.540141 0.423077 O\n0.735188 0.346002 0.586768 O\n0.332439 0.481703 0.072371 O\n0.528399 0.382503 0.926389 O\n0.765741 0.217960 0.820119 O\n0.782040 0.234259 0.179881 O\n0.795887 0.204113 0.000000 O\n0.653998 0.264812 0.413232 O\n0.187114 0.478616 0.575542 O\n0.083668 0.538350 0.921093 O\n0.486635 0.329604 0.571905 O\n0.351569 0.319902 0.719433 O\n0.336098 0.327375 0.221342 O\n0.477591 0.186783 0.070600 O\n0.088098 0.383618 0.426982 O\n0.182576 0.332134 0.077739 O\n0.657647 0.080858 0.916648 O\n0.792443 0.010385 0.505255 O\n0.766864 0.996502 0.680124 O\n0.541825 0.078745 0.417905 O\n0.337769 0.184886 0.567207 O\n0.385215 0.079998 0.923383 O\n0.091026 0.262245 0.920145 O\n0.991248 0.198727 0.672859 O\n0.989615 0.207557 0.494745 O\n0.256678 0.087243 0.414495 O\n0.204942 0.004134 0.173210 O\n0.202092 0.997610 0.997524 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
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"structure_string": "Li4 Ge9 O20\n1.0\n4.055158 6.305866 0.000000\n-4.055158 6.305866 0.000000\n0.000000 0.080135 7.601042\nLi Ge O\n4 9 20\ndirect\n0.346478 0.067492 0.381987 Li\n0.932508 0.653522 0.618013 Li\n0.328014 0.671986 0.000000 Li\n0.709617 0.290383 0.000000 Li\n0.347654 0.349293 0.708977 Ge\n0.650707 0.652346 0.291023 Ge\n0.607365 0.920966 0.950421 Ge\n0.079034 0.392635 0.049579 Ge\n0.116712 0.083986 0.759857 Ge\n0.916014 0.883288 0.240143 Ge\n0.508089 0.681597 0.669570 Ge\n0.318403 0.491911 0.330430 Ge\n0.766413 0.233587 0.500000 Ge\n0.218215 0.558031 0.544982 O\n0.441969 0.781785 0.455018 O\n0.148366 0.503449 0.870479 O\n0.496551 0.851634 0.129521 O\n0.456594 0.160818 0.884025 O\n0.914708 0.106976 0.318685 O\n0.893024 0.085292 0.681315 O\n0.520686 0.466493 0.785324 O\n0.533507 0.479314 0.214676 O\n0.156668 0.708800 0.201167 O\n0.291200 0.843332 0.798833 O\n0.809153 0.964363 0.030295 O\n0.035637 0.190847 0.969705 O\n0.524512 0.240822 0.498699 O\n0.759178 0.475488 0.501301 O\n0.790322 0.793400 0.387226 O\n0.206600 0.209678 0.612774 O\n0.247080 0.312861 0.230318 O\n0.687139 0.752920 0.769682 O\n0.839182 0.543406 0.115975 O\n",
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"structure_string": "Ca1 Al2 F10\n1.0\n3.252277 4.499199 0.000000\n-3.252277 4.499199 0.000000\n0.000000 3.190863 6.525860\nCa Al F\n1 2 10\ndirect\n0.539868 0.460132 0.000000 Ca\n0.016479 0.969380 0.751824 Al\n0.030620 0.983521 0.248176 Al\n0.144287 0.278640 0.627305 F\n0.721360 0.855713 0.372695 F\n0.802481 0.750258 0.877892 F\n0.249742 0.197519 0.122108 F\n0.943998 0.056002 0.000000 F\n0.062880 0.937120 0.500000 F\n0.752596 0.276562 0.703819 F\n0.723438 0.247404 0.296181 F\n0.313523 0.757273 0.781922 F\n0.242727 0.686477 0.218078 F\n",
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{
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