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{
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{
"id": "mp-1227523",
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"structure_string": "Ce4 U8 S20\n1.0\n7.352102 0.000000 0.000000\n0.000000 7.973730 0.000000\n0.000000 0.000000 11.654889\nCe U S\n4 8 20\ndirect\n0.469332 0.001722 0.823569 Ce\n0.530668 0.501722 0.176431 Ce\n0.969332 0.501722 0.676431 Ce\n0.030668 0.001722 0.323569 Ce\n0.574680 0.249112 0.491642 U\n0.925320 0.249112 0.991642 U\n0.425320 0.749112 0.508358 U\n0.074680 0.749112 0.008358 U\n0.026582 0.498529 0.321278 U\n0.973418 0.998529 0.678722 U\n0.526582 0.998529 0.178722 U\n0.473418 0.498529 0.821278 U\n0.960597 0.249412 0.499466 S\n0.539403 0.249412 0.999466 S\n0.039403 0.749412 0.500534 S\n0.460597 0.749412 0.000534 S\n0.326791 0.045719 0.593226 S\n0.165187 0.455429 0.096717 S\n0.673209 0.545719 0.406774 S\n0.834813 0.955429 0.903283 S\n0.665187 0.955429 0.403283 S\n0.826791 0.545719 0.906774 S\n0.334813 0.455429 0.596717 S\n0.173209 0.045719 0.093226 S\n0.695223 0.249659 0.717409 S\n0.804777 0.249659 0.217409 S\n0.304777 0.749659 0.282591 S\n0.195223 0.749659 0.782591 S\n0.334715 0.250403 0.310232 S\n0.165285 0.250403 0.810232 S\n0.665285 0.750403 0.689768 S\n0.834715 0.750403 0.189768 S\n",
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},
{
"id": "mp-1225042",
"created_at": "2022-09-04T14:44:58.736688Z",
"structure_string": "Ga3 Te9 Pd32\n1.0\n14.640401 -3.852589 0.000000\n14.640401 3.852589 0.000000\n13.626601 0.000000 6.595417\nGa Te Pd\n3 9 32\ndirect\n0.790892 0.790892 0.790892 Ga\n0.949173 0.949173 0.949173 Ga\n0.448989 0.448989 0.448989 Ga\n0.606005 0.606005 0.606005 Te\n0.106461 0.106461 0.106461 Te\n0.878789 0.195345 0.519601 Te\n0.519601 0.878789 0.195345 Te\n0.195345 0.519601 0.878789 Te\n0.017409 0.698437 0.382405 Te\n0.382405 0.017409 0.698437 Te\n0.698437 0.382405 0.017409 Te\n0.290431 0.290431 0.290431 Te\n0.085692 0.825978 0.584911 Pd\n0.584911 0.085692 0.825978 Pd\n0.825978 0.584911 0.085692 Pd\n0.078650 0.327053 0.594043 Pd\n0.594043 0.078650 0.327053 Pd\n0.327053 0.594043 0.078650 Pd\n0.296191 0.829143 0.564780 Pd\n0.564780 0.296191 0.829143 Pd\n0.829143 0.564780 0.296191 Pd\n0.066035 0.328990 0.795127 Pd\n0.795127 0.066035 0.328990 Pd\n0.328990 0.795127 0.066035 Pd\n0.509353 0.509353 0.509353 Pd\n0.009596 0.009596 0.009596 Pd\n0.887979 0.887979 0.887979 Pd\n0.387810 0.387810 0.387810 Pd\n0.230858 0.230858 0.230858 Pd\n0.732477 0.732477 0.732477 Pd\n0.167336 0.167336 0.167336 Pd\n0.666930 0.666930 0.666930 Pd\n0.960667 0.230169 0.603170 Pd\n0.603170 0.960667 0.230169 Pd\n0.230169 0.603170 0.960667 Pd\n0.097817 0.732347 0.466267 Pd\n0.466267 0.097817 0.732347 Pd\n0.732347 0.466267 0.097817 Pd\n0.299095 0.933816 0.662866 Pd\n0.662866 0.299095 0.933816 Pd\n0.933816 0.662866 0.299095 Pd\n0.156703 0.437215 0.801000 Pd\n0.801001 0.156703 0.437215 Pd\n0.437215 0.801000 0.156703 Pd\n",
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"formula_full": "Ga3 Te9 Pd32",
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"energy": -218.66226057,
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"spacegroup": 146
},
{
"id": "mp-9510",
"created_at": "2022-09-04T14:44:58.737536Z",
"structure_string": "Tl4 P2 Au2 S8\n1.0\n6.842394 0.000000 0.000000\n0.000000 6.625654 0.000000\n0.000000 0.378477 9.544953\nTl P Au S\n4 2 2 8\ndirect\n0.250000 0.789605 0.452889 Tl\n0.750000 0.210395 0.547111 Tl\n0.750000 0.549720 0.150106 Tl\n0.250000 0.450280 0.849894 Tl\n0.750000 0.720140 0.731978 P\n0.250000 0.279860 0.268022 P\n0.500000 0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.250000 0.301422 0.478366 S\n0.750000 0.698578 0.521634 S\n0.250000 0.552514 0.161128 S\n0.750000 0.447486 0.838872 S\n0.996120 0.114428 0.227090 S\n0.496120 0.885572 0.772910 S\n0.503880 0.114428 0.227090 S\n0.003880 0.885572 0.772910 S\n",
"nsites": 16,
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],
"chemical_system": "Au-P-S-Tl",
"density": 5.870987142438443,
"density_atomic": 0.03697510002207687,
"volume": 432.72364349107414,
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"formula_full": "Tl4 P2 Au2 S8",
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"energy": -69.62846975000001,
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"updated_at": "2021-11-28T01:36:51.624000Z",
"spacegroup": 11
},
{
"id": "mp-1196138",
"created_at": "2022-09-04T14:44:58.738206Z",
"structure_string": "Yb56 Al4 Sb44\n1.0\n-8.357513 8.357513 11.103923\n8.357513 -8.357513 11.103923\n8.357513 8.357513 -11.103923\nYb Al Sb\n56 4 44\ndirect\n0.003258 0.722068 0.633415 Yb\n0.503258 0.869843 0.281190 Yb\n0.972068 0.753258 0.133415 Yb\n0.472068 0.338653 0.218810 Yb\n0.746742 0.527932 0.866585 Yb\n0.246742 0.380157 0.218810 Yb\n0.777932 0.496742 0.366585 Yb\n0.277932 0.911347 0.281190 Yb\n0.588653 0.222068 0.718810 Yb\n0.088653 0.369843 0.366585 Yb\n0.119843 0.253258 0.781190 Yb\n0.619843 0.838653 0.866585 Yb\n0.161347 0.027932 0.781190 Yb\n0.661347 0.880157 0.133415 Yb\n0.630157 0.996742 0.718810 Yb\n0.130157 0.411347 0.633415 Yb\n0.848409 0.743545 0.850309 Yb\n0.348409 0.498100 0.104864 Yb\n0.993545 0.598409 0.350309 Yb\n0.493545 0.143236 0.395136 Yb\n0.901591 0.506455 0.649691 Yb\n0.401591 0.751900 0.395136 Yb\n0.756455 0.651591 0.149691 Yb\n0.256455 0.106764 0.104864 Yb\n0.393236 0.243545 0.895136 Yb\n0.893236 0.998100 0.149691 Yb\n0.748100 0.098409 0.604864 Yb\n0.248100 0.643236 0.649691 Yb\n0.356764 0.006455 0.604864 Yb\n0.856764 0.251900 0.350309 Yb\n0.001900 0.151591 0.895136 Yb\n0.501900 0.606764 0.850309 Yb\n0.978196 0.375000 0.103196 Yb\n0.478196 0.375000 0.603196 Yb\n0.625000 0.728196 0.603196 Yb\n0.125000 0.521804 0.896804 Yb\n0.771804 0.875000 0.396804 Yb\n0.271804 0.875000 0.896804 Yb\n0.625000 0.228196 0.103196 Yb\n0.125000 0.021804 0.396804 Yb\n0.212325 0.192244 0.340216 Yb\n0.712325 0.372109 0.020081 Yb\n0.442244 0.962325 0.840216 Yb\n0.942244 0.102028 0.479919 Yb\n0.537675 0.057756 0.159784 Yb\n0.037675 0.877891 0.479919 Yb\n0.307756 0.287675 0.659784 Yb\n0.807756 0.147972 0.020081 Yb\n0.352028 0.692244 0.979919 Yb\n0.852028 0.872109 0.659784 Yb\n0.622109 0.462325 0.520081 Yb\n0.122109 0.602028 0.159784 Yb\n0.397972 0.557756 0.520081 Yb\n0.897972 0.377891 0.840216 Yb\n0.127891 0.787675 0.979919 Yb\n0.627891 0.647972 0.340216 Yb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.885136 0.885136 0.270272 Sb\n0.385136 0.114864 0.000000 Sb\n0.135136 0.635136 0.770272 Sb\n0.635136 0.864864 0.500000 Sb\n0.864864 0.364864 0.229728 Sb\n0.364864 0.135136 0.500000 Sb\n0.614864 0.614864 0.729728 Sb\n0.114864 0.385136 0.000000 Sb\n0.069108 0.925558 0.865993 Sb\n0.569108 0.703115 0.143550 Sb\n0.175558 0.819108 0.365993 Sb\n0.675558 0.309565 0.356450 Sb\n0.680892 0.324442 0.634007 Sb\n0.180892 0.546885 0.356450 Sb\n0.574442 0.430892 0.134007 Sb\n0.074442 0.940435 0.143550 Sb\n0.559565 0.425558 0.856450 Sb\n0.059565 0.203115 0.134007 Sb\n0.953115 0.319108 0.643550 Sb\n0.453115 0.809565 0.634007 Sb\n0.190435 0.824442 0.643550 Sb\n0.690435 0.046885 0.365993 Sb\n0.796885 0.930892 0.856450 Sb\n0.296885 0.440435 0.865993 Sb\n0.791642 0.645782 0.593063 Sb\n0.291642 0.698579 0.145860 Sb\n0.895782 0.541642 0.093063 Sb\n0.395782 0.302719 0.354140 Sb\n0.958358 0.604218 0.906937 Sb\n0.458358 0.551421 0.354140 Sb\n0.854218 0.708358 0.406937 Sb\n0.354218 0.947281 0.145860 Sb\n0.552719 0.145782 0.854140 Sb\n0.052719 0.198579 0.406937 Sb\n0.948579 0.041642 0.645860 Sb\n0.448579 0.802719 0.906937 Sb\n0.197281 0.104218 0.645860 Sb\n0.697281 0.051421 0.093063 Sb\n0.801421 0.208358 0.854140 Sb\n0.301421 0.447281 0.593063 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 104,
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"elements": [
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],
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"volume": 3102.348300590975,
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"formula_full": "Yb56 Al4 Sb44",
"formula_reduced": "Yb14AlSb11",
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"spacegroup": 142
},
{
"id": "mp-1026848",
"created_at": "2022-09-04T14:44:58.741711Z",
"structure_string": "K1 Mg14 Sb1\n1.0\n6.552874 0.040534 0.000000\n-3.241334 5.614155 0.000000\n0.000000 0.000000 10.591701\nK Mg Sb\n1 14 1\ndirect\n0.166665 0.333332 0.125000 K\n0.165693 0.332846 0.625000 Mg\n0.164184 0.832092 0.625000 Mg\n0.665908 0.327889 0.125000 Mg\n0.667036 0.335278 0.625000 Mg\n0.665908 0.838018 0.125000 Mg\n0.667036 0.831757 0.625000 Mg\n0.337404 0.164261 0.386207 Mg\n0.337404 0.164261 0.863793 Mg\n0.337404 0.673144 0.386207 Mg\n0.337404 0.673144 0.863793 Mg\n0.824512 0.162256 0.386586 Mg\n0.824512 0.162256 0.863414 Mg\n0.830259 0.665130 0.373081 Mg\n0.830259 0.665130 0.876919 Mg\n0.178414 0.839207 0.125000 Sb\n",
"nsites": 16,
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],
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"formula_full": "K1 Mg14 Sb1",
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},
{
"id": "mp-677260",
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"structure_string": "Na2 Co6 O12\n1.0\n4.878589 0.000000 4.878590\n2.439295 1.991676 2.439295\n-3.809753 0.000000 7.062147\nNa Co O\n2 6 12\ndirect\n0.085021 0.333333 0.744936 Na\n0.748312 0.333333 0.755064 Na\n0.990381 0.939556 0.070264 Co\n0.236730 0.939556 0.429736 Co\n0.342751 0.980963 0.070264 Co\n0.596604 0.079481 0.070264 Co\n0.490582 0.079481 0.429736 Co\n0.842952 0.980963 0.429736 Co\n0.945688 0.333333 0.162937 O\n0.586769 0.333333 0.239693 O\n0.752428 0.557855 0.926313 O\n0.856384 0.557855 0.573687 O\n0.443097 0.333333 0.670710 O\n0.390236 0.333333 0.829290 O\n0.976950 0.700692 0.926313 O\n0.080905 0.741454 0.573687 O\n0.246564 0.333333 0.260307 O\n0.887646 0.333333 0.337063 O\n0.344309 0.741454 0.926313 O\n0.489024 0.700692 0.573687 O\n",
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{
"id": "mp-1180178",
"created_at": "2022-09-04T14:44:58.753363Z",
"structure_string": "Ni2 S4 N4 O28\n1.0\n13.692705 0.000000 0.000000\n0.000000 6.785500 0.000000\n0.000000 3.932349 8.395316\nNi S N O\n2 4 4 28\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.870288 0.690836 0.552690 S\n0.370288 0.309164 0.947310 S\n0.129712 0.309164 0.447310 S\n0.629712 0.690836 0.052690 S\n0.181746 0.770139 0.580623 N\n0.681746 0.229861 0.919377 N\n0.818254 0.229861 0.419377 N\n0.318254 0.770139 0.080623 N\n0.767934 0.640144 0.576178 O\n0.267934 0.359856 0.923822 O\n0.232066 0.359856 0.423822 O\n0.732066 0.640144 0.076178 O\n0.847710 0.094517 0.537190 O\n0.347710 0.905483 0.962810 O\n0.152290 0.905483 0.462810 O\n0.652290 0.094517 0.037190 O\n0.935704 0.620718 0.686706 O\n0.435704 0.379282 0.813294 O\n0.064296 0.379282 0.313294 O\n0.564296 0.620718 0.186706 O\n0.910154 0.785539 0.393633 O\n0.410154 0.214461 0.106367 O\n0.089846 0.214461 0.606367 O\n0.589846 0.785539 0.893633 O\n0.394488 0.744004 0.465640 O\n0.894488 0.255996 0.034360 O\n0.605512 0.255996 0.534360 O\n0.105512 0.744004 0.965640 O\n0.369709 0.889527 0.529754 O\n0.869709 0.110473 0.970246 O\n0.630291 0.110473 0.470246 O\n0.130291 0.889527 0.029754 O\n0.491796 0.774869 0.428696 O\n0.991796 0.225131 0.071304 O\n0.508204 0.225131 0.571304 O\n0.008204 0.774869 0.928696 O\n",
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"formula_full": "Ni2 S4 N4 O28",
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},
{
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