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{
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{
"id": "mp-1193757",
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"structure_string": "Ba4 Sm8 Se16\n1.0\n4.294818 0.000000 0.000000\n0.000000 13.016861 0.000000\n0.000000 0.000000 15.440778\nBa Sm Se\n4 8 16\ndirect\n0.250000 0.756557 0.336989 Ba\n0.250000 0.256557 0.163011 Ba\n0.750000 0.243443 0.663011 Ba\n0.750000 0.743443 0.836989 Ba\n0.250000 0.432086 0.390715 Sm\n0.250000 0.932086 0.109285 Sm\n0.750000 0.567914 0.609285 Sm\n0.750000 0.067914 0.890715 Sm\n0.250000 0.420032 0.899927 Sm\n0.250000 0.920032 0.600073 Sm\n0.750000 0.579968 0.100073 Sm\n0.750000 0.079968 0.399927 Sm\n0.250000 0.206990 0.829209 Se\n0.250000 0.706990 0.670791 Se\n0.750000 0.793010 0.170791 Se\n0.750000 0.293010 0.329209 Se\n0.250000 0.128746 0.525577 Se\n0.250000 0.628746 0.974423 Se\n0.750000 0.871254 0.474423 Se\n0.750000 0.371254 0.025577 Se\n0.250000 0.524064 0.216289 Se\n0.250000 0.024064 0.283711 Se\n0.750000 0.475936 0.783711 Se\n0.750000 0.975936 0.716289 Se\n0.250000 0.416911 0.578081 Se\n0.250000 0.916911 0.921919 Se\n0.750000 0.583089 0.421919 Se\n0.750000 0.083089 0.078081 Se\n",
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{
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"structure_string": "Sc2 H14 S4 N2 O21\n1.0\n4.912631 -0.041792 -1.802836\n-0.492723 8.987235 -1.437259\n0.899834 0.108238 10.086876\nSc H S N O\n2 14 4 2 21\ndirect\n0.362227 0.539516 0.225966 Sc\n0.637881 0.461155 0.775041 Sc\n0.989697 0.076173 0.476085 H\n0.166116 0.073613 0.189008 H\n0.325423 0.313478 0.522323 H\n0.391304 0.013204 0.645957 H\n0.284938 0.903033 0.156902 H\n0.387589 0.664326 0.502637 H\n0.535249 0.940275 0.851645 H\n0.463682 0.057656 0.149897 H\n0.613892 0.333478 0.498307 H\n0.719504 0.096345 0.848355 H\n0.644068 0.991669 0.359844 H\n0.672767 0.689356 0.476823 H\n0.841487 0.924332 0.819999 H\n0.977462 0.900614 0.490000 H\n0.103974 0.688006 0.694056 S\n0.199088 0.290479 0.909272 S\n0.799485 0.707501 0.089258 S\n0.898069 0.316319 0.307968 S\n0.338193 0.013266 0.199237 N\n0.668682 0.985317 0.806980 N\n0.996420 0.720182 0.550973 O\n0.129897 0.822453 0.798086 O\n0.073200 0.435645 0.285147 O\n0.259345 0.145229 0.949108 O\n0.091318 0.704045 0.155646 O\n0.344899 0.320524 0.805737 O\n0.371163 0.624774 0.701165 O\n0.269973 0.413920 0.028694 O\n0.453208 0.026958 0.342931 O\n0.480328 0.665686 0.430462 O\n0.518773 0.335551 0.570064 O\n0.566495 0.970677 0.661020 O\n0.727505 0.582228 0.970287 O\n0.630425 0.379591 0.301526 O\n0.652938 0.677703 0.191895 O\n0.906572 0.293178 0.841285 O\n0.738096 0.851032 0.045947 O\n0.929193 0.571039 0.719579 O\n0.873596 0.185383 0.201655 O\n0.940699 0.974600 0.426955 O\n0.005181 0.284091 0.451279 O\n",
"nsites": 43,
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"formula_full": "Sc2 H14 S4 N2 O21",
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{
"id": "mp-1203235",
"created_at": "2022-09-04T14:46:12.474941Z",
"structure_string": "Cu8 P4 O20\n1.0\n5.813170 0.000000 0.000000\n0.000000 7.996779 0.000000\n0.000000 0.000000 8.561483\nCu P O\n8 4 20\ndirect\n0.747831 0.500000 0.500000 Cu\n0.752169 0.000000 0.000000 Cu\n0.252169 0.500000 0.500000 Cu\n0.247831 0.000000 0.000000 Cu\n0.500000 0.848156 0.383472 Cu\n0.500000 0.151844 0.616528 Cu\n0.000000 0.348156 0.116528 Cu\n0.000000 0.651844 0.883472 Cu\n0.000000 0.729780 0.252557 P\n0.000000 0.270220 0.747443 P\n0.500000 0.229780 0.247443 P\n0.500000 0.770220 0.752557 P\n0.500000 0.622206 0.419672 O\n0.500000 0.377794 0.580328 O\n0.000000 0.122206 0.080328 O\n0.000000 0.877794 0.919672 O\n0.000000 0.633546 0.414570 O\n0.000000 0.366454 0.585430 O\n0.500000 0.133546 0.085430 O\n0.500000 0.866454 0.914570 O\n0.000000 0.594847 0.118417 O\n0.000000 0.405153 0.881583 O\n0.500000 0.094847 0.381583 O\n0.500000 0.905153 0.618417 O\n0.780387 0.836734 0.242911 O\n0.780387 0.163266 0.757089 O\n0.719613 0.336734 0.257089 O\n0.719613 0.663266 0.742911 O\n0.219613 0.163266 0.757089 O\n0.219613 0.836734 0.242911 O\n0.280387 0.663266 0.742911 O\n0.280387 0.336734 0.257089 O\n",
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"volume": 397.99454195278173,
"volume_molar": 7.489934854223053,
"formula_full": "Cu8 P4 O20",
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"updated_at": "2021-11-28T01:37:26.775000Z",
"spacegroup": 58
},
{
"id": "mp-21366",
"created_at": "2022-09-04T14:46:12.484670Z",
"structure_string": "Yb1 Ge2 Ru2\n1.0\n-2.138486 2.138486 4.961239\n2.138486 -2.138486 4.961239\n2.138486 2.138486 -4.961239\nYb Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.631134 0.631134 0.000000 Ge\n0.368866 0.368866 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"energy": -32.28139518,
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{
"id": "mp-1199564",
"created_at": "2022-09-04T14:46:12.472052Z",
"structure_string": "Li4 Al2 B10 H76 N12\n1.0\n3.897227 -6.750195 0.000000\n3.897227 6.750195 0.000000\n0.000000 0.000000 15.904447\nLi Al B H N\n4 2 10 76 12\ndirect\n0.666667 0.333333 0.715262 Li\n0.666667 0.333333 0.215262 Li\n0.333333 0.666667 0.284738 Li\n0.333333 0.666667 0.784738 Li\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.376814 0.750000 B\n0.376814 0.000000 0.750000 B\n0.623186 0.623186 0.750000 B\n0.000000 0.623186 0.250000 B\n0.623186 0.000000 0.250000 B\n0.376814 0.376814 0.250000 B\n0.666667 0.333333 0.545824 B\n0.666667 0.333333 0.045824 B\n0.333333 0.666667 0.454176 B\n0.333333 0.666667 0.954176 B\n0.245771 0.132659 0.369858 H\n0.886889 0.754229 0.369858 H\n0.867341 0.113111 0.369858 H\n0.245771 0.113111 0.869858 H\n0.867341 0.754229 0.869858 H\n0.886889 0.132659 0.869858 H\n0.754229 0.867341 0.630142 H\n0.113111 0.245771 0.630142 H\n0.132659 0.886889 0.630142 H\n0.754229 0.886889 0.130142 H\n0.132659 0.245771 0.130142 H\n0.113111 0.867341 0.130142 H\n0.374656 0.159050 0.454837 H\n0.784394 0.625344 0.454837 H\n0.840950 0.215606 0.454837 H\n0.374656 0.215606 0.954837 H\n0.840950 0.625344 0.954837 H\n0.784394 0.159050 0.954837 H\n0.625344 0.840950 0.545163 H\n0.215606 0.374656 0.545163 H\n0.159050 0.784394 0.545163 H\n0.625344 0.784394 0.045163 H\n0.159050 0.374656 0.045163 H\n0.215606 0.840950 0.045163 H\n0.246824 0.941013 0.412722 H\n0.694189 0.753176 0.412722 H\n0.058987 0.305811 0.412722 H\n0.246824 0.305811 0.912722 H\n0.058987 0.753176 0.912722 H\n0.694189 0.941013 0.912722 H\n0.753176 0.058987 0.587278 H\n0.305811 0.246824 0.587278 H\n0.941013 0.694189 0.587278 H\n0.753176 0.694189 0.087278 H\n0.941013 0.246824 0.087278 H\n0.305811 0.058987 0.087278 H\n0.103032 0.518356 0.704069 H\n0.415325 0.896968 0.704069 H\n0.481644 0.584675 0.704069 H\n0.103032 0.584675 0.204069 H\n0.481644 0.896968 0.204069 H\n0.415325 0.518356 0.204069 H\n0.896968 0.481644 0.295931 H\n0.584675 0.103032 0.295931 H\n0.518356 0.415325 0.295931 H\n0.896968 0.415325 0.795931 H\n0.518356 0.103032 0.795931 H\n0.584675 0.481644 0.795931 H\n0.894144 0.231700 0.706425 H\n0.337556 0.105856 0.706425 H\n0.768300 0.662444 0.706425 H\n0.894144 0.662444 0.206425 H\n0.768300 0.105856 0.206425 H\n0.337556 0.231700 0.206425 H\n0.105856 0.768300 0.293575 H\n0.662444 0.894144 0.293575 H\n0.231700 0.337556 0.293575 H\n0.105856 0.337556 0.793575 H\n0.231700 0.894144 0.793575 H\n0.662444 0.768300 0.793575 H\n0.666667 0.333333 0.468434 H\n0.666667 0.333333 0.968434 H\n0.333333 0.666667 0.531566 H\n0.333333 0.666667 0.031566 H\n0.538768 0.170603 0.571565 H\n0.631835 0.461232 0.571565 H\n0.829397 0.368165 0.571565 H\n0.538768 0.368165 0.071565 H\n0.829397 0.461232 0.071565 H\n0.631835 0.170603 0.071565 H\n0.461232 0.829397 0.428435 H\n0.368165 0.538768 0.428435 H\n0.170603 0.631835 0.428435 H\n0.461232 0.631835 0.928435 H\n0.170603 0.538768 0.928435 H\n0.368165 0.829397 0.928435 H\n0.240107 0.066162 0.426729 N\n0.826055 0.759893 0.426729 N\n0.933838 0.173945 0.426729 N\n0.240107 0.173945 0.926729 N\n0.933838 0.759893 0.926729 N\n0.826055 0.066162 0.926729 N\n0.759893 0.933838 0.573271 N\n0.173945 0.240107 0.573271 N\n0.066162 0.826055 0.573271 N\n0.759893 0.826055 0.073271 N\n0.066162 0.240107 0.073271 N\n0.173945 0.933838 0.073271 N\n",
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"formula_full": "Li4 Al2 B10 H76 N12",
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{
"id": "mp-14506",
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"structure_string": "Al14 Te20\n1.0\n7.427328 -7.408419 0.000000\n7.427328 7.408419 0.000000\n0.037770 0.000000 10.490398\nAl Te\n14 20\ndirect\n0.845891 0.889686 0.579082 Al\n0.579082 0.845891 0.889686 Al\n0.889686 0.579082 0.845891 Al\n0.154109 0.420918 0.110314 Al\n0.110314 0.154109 0.420918 Al\n0.420918 0.110314 0.154109 Al\n0.741844 0.163242 0.346816 Al\n0.346816 0.741844 0.163242 Al\n0.163242 0.346816 0.741844 Al\n0.258156 0.653184 0.836758 Al\n0.836758 0.258156 0.653184 Al\n0.653184 0.836758 0.258156 Al\n0.571842 0.571842 0.571842 Al\n0.428158 0.428158 0.428158 Al\n0.422064 0.922954 0.328825 Te\n0.922954 0.328825 0.422064 Te\n0.328825 0.422064 0.922954 Te\n0.077046 0.577936 0.671175 Te\n0.577936 0.671175 0.077046 Te\n0.671175 0.077046 0.577936 Te\n0.758188 0.692204 0.440302 Te\n0.440302 0.758188 0.692204 Te\n0.692204 0.440302 0.758188 Te\n0.241812 0.559698 0.307796 Te\n0.307796 0.241812 0.559698 Te\n0.559698 0.307796 0.241812 Te\n0.500000 0.079350 0.920650 Te\n0.920650 0.500000 0.079350 Te\n0.079350 0.920650 0.500000 Te\n0.000000 0.180732 0.819268 Te\n0.819268 0.000000 0.180732 Te\n0.180732 0.819268 0.000000 Te\n0.830413 0.830413 0.830413 Te\n0.169587 0.169587 0.169587 Te\n",
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{
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{
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