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{
"id": "mp-1197803",
"created_at": "2022-09-04T14:47:10.820137Z",
"structure_string": "Er7 Co6 Sn23\n1.0\n5.034684 -8.720329 0.000000\n5.034684 8.720329 0.000000\n0.000000 0.000000 10.966318\nEr Co Sn\n7 6 23\ndirect\n0.000000 0.000000 0.500000 Er\n0.951258 0.475629 0.211026 Er\n0.524371 0.048742 0.211026 Er\n0.524371 0.475629 0.211026 Er\n0.048742 0.524371 0.788974 Er\n0.475629 0.951258 0.788974 Er\n0.475629 0.524371 0.788974 Er\n0.387126 0.193563 0.350360 Co\n0.806437 0.612874 0.350360 Co\n0.806437 0.193563 0.350360 Co\n0.612874 0.806437 0.649640 Co\n0.193563 0.387126 0.649640 Co\n0.193563 0.806437 0.649640 Co\n0.666667 0.333333 0.701247 Sn\n0.333333 0.666667 0.298753 Sn\n0.456213 0.228107 0.943223 Sn\n0.771893 0.543787 0.943223 Sn\n0.771893 0.228107 0.943223 Sn\n0.543787 0.771893 0.056777 Sn\n0.228107 0.456213 0.056777 Sn\n0.228107 0.771893 0.056777 Sn\n0.233312 0.116656 0.177038 Sn\n0.883344 0.766688 0.177038 Sn\n0.883344 0.116656 0.177038 Sn\n0.766688 0.883344 0.822962 Sn\n0.116656 0.233312 0.822962 Sn\n0.116656 0.883344 0.822962 Sn\n0.000000 0.000000 0.000000 Sn\n0.347669 0.000000 0.500000 Sn\n0.652331 0.652331 0.500000 Sn\n0.000000 0.347669 0.500000 Sn\n0.347669 0.347669 0.500000 Sn\n0.000000 0.652331 0.500000 Sn\n0.652331 0.000000 0.500000 Sn\n0.666667 0.333333 0.390999 Sn\n0.333333 0.666667 0.609001 Sn\n",
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"formula_full": "Er7 Co6 Sn23",
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"spacegroup": 164
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{
"id": "mp-721252",
"created_at": "2022-09-04T14:47:11.571741Z",
"structure_string": "Li20 Sn2 P4 Se24\n1.0\n9.083082 0.000000 0.000000\n-0.028975 9.434174 0.000000\n-0.172192 -0.496377 13.786363\nLi Sn P Se\n20 2 4 24\ndirect\n0.989034 0.516293 0.952324 Li\n0.964641 0.517464 0.427549 Li\n0.509518 0.964718 0.544748 Li\n0.497035 0.993522 0.051633 Li\n0.259446 0.289120 0.158527 Li\n0.742605 0.748261 0.283448 Li\n0.215205 0.816469 0.754646 Li\n0.233256 0.758423 0.252943 Li\n0.752156 0.217037 0.351338 Li\n0.461768 0.512625 0.751324 Li\n0.230988 0.224923 0.365574 Li\n0.736050 0.259099 0.857274 Li\n0.247853 0.759530 0.006452 Li\n0.740346 0.261779 0.132046 Li\n0.764889 0.724640 0.688292 Li\n0.221792 0.261837 0.919959 Li\n0.745703 0.759551 0.008935 Li\n0.242203 0.720647 0.484309 Li\n0.785225 0.215527 0.624935 Li\n0.240263 0.212908 0.648740 Li\n0.995923 0.489643 0.183354 Sn\n0.510511 0.990892 0.816057 Sn\n0.992465 0.966076 0.501774 P\n0.492346 0.515315 0.992747 P\n0.008793 0.481613 0.683815 P\n0.487816 0.010357 0.310943 P\n0.988084 0.181772 0.443621 Se\n0.005699 0.790128 0.387027 Se\n0.290170 0.533933 0.898523 Se\n0.689375 0.534314 0.897062 Se\n0.496426 0.698356 0.100465 Se\n0.485663 0.305524 0.059667 Se\n0.201439 0.945393 0.590028 Se\n0.796330 0.946043 0.592844 Se\n0.006012 0.281495 0.058399 Se\n0.000852 0.726190 0.098483 Se\n0.217097 0.485017 0.599124 Se\n0.810789 0.491606 0.587099 Se\n0.486253 0.796666 0.375260 Se\n0.495897 0.182128 0.426231 Se\n0.267940 0.988947 0.910538 Se\n0.731523 0.003364 0.930000 Se\n0.991327 0.664567 0.791153 Se\n0.003743 0.275886 0.760368 Se\n0.762101 0.465757 0.280333 Se\n0.216824 0.478923 0.299177 Se\n0.519434 0.216175 0.715450 Se\n0.488688 0.781513 0.692198 Se\n0.690273 0.013853 0.219494 Se\n0.287628 0.031285 0.216963 Se\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-P-Se-Sn",
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"volume": 1181.3724161157827,
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"formula_full": "Li20 Sn2 P4 Se24",
"formula_reduced": "Li10Sn(PSe6)2",
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"energy": -204.66962752,
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"updated_at": "2021-11-28T01:37:59.204000Z",
"spacegroup": 1
},
{
"id": "mp-1194732",
"created_at": "2022-09-04T14:47:10.796648Z",
"structure_string": "Ba8 As8 O28\n1.0\n-7.565379 0.000000 0.000000\n-0.044962 -7.570413 0.000000\n1.582357 0.731988 13.491526\nBa As O\n8 8 28\ndirect\n0.120455 0.653947 0.637892 Ba\n0.879545 0.346053 0.362108 Ba\n0.731750 0.235448 0.651357 Ba\n0.268250 0.764552 0.348643 Ba\n0.288582 0.333247 0.138073 Ba\n0.711418 0.666753 0.861927 Ba\n0.332528 0.087082 0.843661 Ba\n0.667472 0.912918 0.156339 Ba\n0.402231 0.234158 0.395098 As\n0.597769 0.765842 0.604902 As\n0.201320 0.186167 0.589726 As\n0.798680 0.813833 0.410274 As\n0.199184 0.576550 0.891929 As\n0.800816 0.423450 0.108071 As\n0.806934 0.156507 0.913504 As\n0.193066 0.843493 0.086496 As\n0.022170 0.518073 0.807094 O\n0.977830 0.481927 0.192906 O\n0.128755 0.010480 0.646588 O\n0.871245 0.989520 0.353412 O\n0.259018 0.396470 0.353363 O\n0.740982 0.603530 0.646637 O\n0.284864 0.100533 0.476111 O\n0.715136 0.899467 0.523889 O\n0.319663 0.002595 0.042925 O\n0.680337 0.997405 0.957075 O\n0.302518 0.404893 0.949095 O\n0.697482 0.595107 0.050905 O\n0.666967 0.295226 0.845574 O\n0.333033 0.704774 0.154426 O\n0.363520 0.302167 0.662704 O\n0.636480 0.697833 0.337296 O\n0.596078 0.299968 0.460723 O\n0.403922 0.700032 0.539277 O\n0.421735 0.083166 0.298964 O\n0.578265 0.916834 0.701036 O\n0.025267 0.320380 0.553337 O\n0.974733 0.679620 0.446663 O\n0.970312 0.071672 0.850257 O\n0.029688 0.928328 0.149743 O\n0.085256 0.708735 0.981260 O\n0.914744 0.291265 0.018740 O\n0.337229 0.712220 0.838328 O\n0.662771 0.287780 0.161672 O\n",
"nsites": 44,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.611708108991548,
"density_atomic": 0.05694313052467761,
"volume": 772.7007559047283,
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"formula_full": "Ba8 As8 O28",
"formula_reduced": "Ba2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -301.54292283,
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},
{
"id": "mp-1184355",
"created_at": "2022-09-04T14:47:11.575137Z",
"structure_string": "Ga6 Ge2\n1.0\n3.090580 -5.353041 0.000000\n3.090580 5.353041 0.000000\n0.000000 0.000000 4.727037\nGa Ge\n6 2\ndirect\n0.166368 0.332735 0.250000 Ga\n0.667265 0.833632 0.250000 Ga\n0.166368 0.833632 0.250000 Ga\n0.833632 0.667265 0.750000 Ga\n0.332735 0.166368 0.750000 Ga\n0.833632 0.166368 0.750000 Ga\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
"nsites": 8,
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"elements": [
"Ga",
"Ge"
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"density": 5.983763152222291,
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"volume": 156.40821400014372,
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"formula_full": "Ga6 Ge2",
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"updated_at": "2021-11-28T01:37:59.997000Z",
"spacegroup": 194
},
{
"id": "mp-1227928",
"created_at": "2022-09-04T14:47:05.683148Z",
"structure_string": "Ba3 Sr3 Pb18\n1.0\n3.631798 -6.290459 0.000000\n3.631798 6.290459 0.000000\n0.000000 0.000000 17.549804\nBa Sr Pb\n3 3 18\ndirect\n0.333333 0.666667 0.249940 Ba\n0.333333 0.666667 0.750031 Ba\n0.000000 0.000000 0.411157 Ba\n0.666667 0.333333 0.588499 Sr\n0.666667 0.333333 0.911489 Sr\n0.000000 0.000000 0.088788 Sr\n0.998719 0.499359 0.419639 Pb\n0.500641 0.499359 0.419639 Pb\n0.500641 0.001281 0.419639 Pb\n0.665406 0.832703 0.580814 Pb\n0.167297 0.832703 0.580814 Pb\n0.167297 0.334594 0.580814 Pb\n0.667498 0.833749 0.919812 Pb\n0.166251 0.833749 0.919812 Pb\n0.166251 0.332502 0.919812 Pb\n0.998887 0.499444 0.080356 Pb\n0.500556 0.499444 0.080356 Pb\n0.500556 0.001113 0.080356 Pb\n0.367888 0.183944 0.249108 Pb\n0.816056 0.183944 0.249108 Pb\n0.816056 0.632112 0.249108 Pb\n0.300630 0.150315 0.750123 Pb\n0.849685 0.150315 0.750123 Pb\n0.849685 0.699370 0.750123 Pb\n",
"nsites": 24,
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{
"id": "mp-1022473",
"created_at": "2022-09-04T14:47:10.806284Z",
"structure_string": "Mg12 Zr2 Mo2\n1.0\n4.923125 0.000000 0.000000\n0.000000 6.124665 0.000000\n0.000000 0.000000 11.156647\nMg Zr Mo\n12 2 2\ndirect\n0.000000 0.256370 0.071415 Mg\n0.000000 0.743630 0.071415 Mg\n0.000000 0.000000 0.329709 Mg\n0.500000 0.746854 0.426653 Mg\n0.500000 0.253146 0.426653 Mg\n0.500000 0.000000 0.173250 Mg\n0.000000 0.756370 0.571415 Mg\n0.000000 0.243630 0.571415 Mg\n0.000000 0.500000 0.829709 Mg\n0.500000 0.246854 0.926653 Mg\n0.500000 0.753146 0.926653 Mg\n0.500000 0.500000 0.673250 Mg\n0.000000 0.500000 0.301078 Zr\n0.000000 0.000000 0.801078 Zr\n0.500000 0.500000 0.199827 Mo\n0.500000 0.000000 0.699827 Mo\n",
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{
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"structure_string": "Nd3 In1\n1.0\n4.992295 0.000000 0.000000\n0.000000 4.992295 0.000000\n0.000000 0.000000 4.992295\nNd In\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1094106",
"created_at": "2022-09-04T14:47:16.286120Z",
"structure_string": "Na8 Zn8 S12\n1.0\n7.457378 0.000000 0.000000\n0.000000 7.457378 0.000000\n0.000000 0.000000 11.273260\nNa Zn S\n8 8 12\ndirect\n0.965234 0.244659 0.396599 Na\n0.034766 0.755341 0.896599 Na\n0.744659 0.534766 0.646599 Na\n0.255341 0.465234 0.146599 Na\n0.755341 0.034766 0.103401 Na\n0.244659 0.965234 0.603401 Na\n0.534766 0.744659 0.353401 Na\n0.465234 0.255341 0.853401 Na\n0.237218 0.951789 0.134948 Zn\n0.762782 0.048211 0.634948 Zn\n0.451789 0.262782 0.384948 Zn\n0.548211 0.737218 0.884948 Zn\n0.048211 0.762782 0.365052 Zn\n0.951789 0.237218 0.865052 Zn\n0.262782 0.451789 0.615052 Zn\n0.737218 0.548211 0.115052 Zn\n0.518148 0.240053 0.588873 S\n0.481852 0.759947 0.088873 S\n0.740053 0.981852 0.838873 S\n0.259947 0.018148 0.338873 S\n0.759947 0.481852 0.911127 S\n0.240053 0.518148 0.411127 S\n0.981852 0.740053 0.161127 S\n0.018148 0.259947 0.661127 S\n0.678533 0.321467 0.250000 S\n0.321467 0.678533 0.750000 S\n0.821467 0.821467 0.500000 S\n0.178533 0.178533 0.000000 S\n",
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{
"id": "mp-1077854",
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"structure_string": "Rh3 Pb2 Se2\n1.0\n5.205063 -2.914839 0.000000\n5.205063 2.914839 0.000000\n3.572752 0.000000 4.777490\nRh Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.787205 0.787205 0.787205 Se\n0.212795 0.212795 0.212795 Se\n",
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{
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{
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{
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]
}