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{
"id": "mp-1176369",
"created_at": "2022-09-04T14:39:10.580105Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n-9.038359 0.028672 0.069475\n0.196808 5.167198 -6.430058\n-0.083070 -5.205140 -6.456998\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.757328 0.119944 0.884553 Na\n0.741264 0.599061 0.355915 Na\n0.749232 0.881896 0.632761 Na\n0.250768 0.618104 0.867239 Na\n0.242672 0.380056 0.615447 Na\n0.258736 0.900939 0.144085 Na\n0.650667 0.021145 0.235156 Ni\n0.652515 0.517506 0.735519 Ni\n0.347485 0.982494 0.764481 Ni\n0.349333 0.478855 0.264844 Ni\n0.572314 0.229720 0.520810 P\n0.571607 0.737921 0.015548 P\n0.427686 0.270280 0.979190 P\n0.428393 0.762079 0.484452 P\n0.922935 0.486756 0.766993 C\n0.922829 0.979829 0.267765 C\n0.077065 0.013244 0.733007 C\n0.077171 0.520171 0.232235 C\n0.940249 0.033916 0.722190 O\n0.940921 0.542754 0.213119 O\n0.862909 0.602556 0.656698 O\n0.868554 0.096708 0.156562 O\n0.825955 0.394580 0.863031 O\n0.824284 0.885486 0.360765 O\n0.662530 0.686699 0.877853 O\n0.672280 0.162825 0.399838 O\n0.675064 0.361069 0.577228 O\n0.672592 0.869972 0.072407 O\n0.572533 0.197465 0.054064 O\n0.579623 0.690312 0.548617 O\n0.538670 0.085075 0.674090 O\n0.536811 0.591229 0.164065 O\n0.461330 0.414925 0.825910 O\n0.463189 0.908771 0.335935 O\n0.420377 0.809688 0.951383 O\n0.427467 0.302535 0.445936 O\n0.324936 0.138931 0.922772 O\n0.337470 0.813301 0.622147 O\n0.327720 0.337175 0.100162 O\n0.327408 0.630028 0.427593 O\n0.174045 0.105420 0.636969 O\n0.175716 0.614514 0.139235 O\n0.131446 0.403292 0.343438 O\n0.137091 0.897444 0.843302 O\n0.059751 0.466084 0.777810 O\n0.059079 0.957246 0.286881 O\n",
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{
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"structure_string": "K8 Zn4 Cl16\n1.0\n7.400523 0.000000 0.000000\n0.000000 9.052071 0.000000\n0.000000 0.000000 12.745118\nK Zn Cl\n8 4 16\ndirect\n0.250000 0.632387 0.584880 K\n0.750000 0.005060 0.685932 K\n0.750000 0.867613 0.084880 K\n0.750000 0.367613 0.415120 K\n0.250000 0.132387 0.915120 K\n0.250000 0.994940 0.314068 K\n0.750000 0.505060 0.814068 K\n0.250000 0.494940 0.185932 K\n0.250000 0.218628 0.580995 Zn\n0.250000 0.718628 0.919005 Zn\n0.750000 0.781372 0.419005 Zn\n0.750000 0.281372 0.080995 Zn\n0.501017 0.696414 0.331378 Cl\n0.498983 0.303586 0.668622 Cl\n0.250000 0.333273 0.419311 Cl\n0.001017 0.303586 0.668622 Cl\n0.750000 0.529625 0.065540 Cl\n0.998983 0.696414 0.331378 Cl\n0.250000 0.470375 0.934460 Cl\n0.001017 0.803586 0.831378 Cl\n0.998983 0.196414 0.168622 Cl\n0.750000 0.166727 0.919311 Cl\n0.750000 0.666727 0.580689 Cl\n0.750000 0.029625 0.434460 Cl\n0.498983 0.803586 0.831378 Cl\n0.250000 0.833273 0.080689 Cl\n0.250000 0.970375 0.565540 Cl\n0.501017 0.196414 0.168622 Cl\n",
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"elements": [
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"chemical_system": "Cl-K-Zn",
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"volume": 853.7962148513168,
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"formula_full": "K8 Zn4 Cl16",
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},
{
"id": "mp-757910",
"created_at": "2022-09-04T14:39:10.521979Z",
"structure_string": "Ni4 Sn4 P8 O32\n1.0\n0.014045 -0.000163 4.937937\n10.018977 5.951364 0.033692\n-10.018625 5.950714 -0.034291\nNi Sn P O\n4 4 8 32\ndirect\n0.440272 0.987389 0.762869 Ni\n0.560055 0.012856 0.237559 Ni\n0.439025 0.486998 0.262552 Ni\n0.560101 0.512923 0.737276 Ni\n0.951906 0.262692 0.987322 Sn\n0.951954 0.762694 0.487313 Sn\n0.048044 0.737319 0.012683 Sn\n0.048116 0.237322 0.512684 Sn\n0.390385 0.169964 0.079831 P\n0.390390 0.670103 0.579835 P\n0.609647 0.830007 0.920254 P\n0.609674 0.329977 0.420127 P\n0.901673 0.577682 0.172254 P\n0.902039 0.077719 0.672243 P\n0.098045 0.422286 0.827670 P\n0.098201 0.922241 0.327760 P\n0.659735 0.403818 0.346224 O\n0.660048 0.903923 0.846417 O\n0.339979 0.596176 0.653655 O\n0.340198 0.096108 0.153708 O\n0.697554 0.183986 0.065963 O\n0.697625 0.683994 0.565980 O\n0.302446 0.816025 0.934041 O\n0.302470 0.315953 0.433993 O\n0.204536 0.568323 0.181549 O\n0.204900 0.068464 0.681632 O\n0.795247 0.431609 0.818280 O\n0.795372 0.931607 0.318512 O\n0.178729 0.347377 0.902672 O\n0.179056 0.847367 0.402743 O\n0.821104 0.652587 0.097263 O\n0.821204 0.152618 0.597267 O\n0.242124 0.107942 0.941013 O\n0.242040 0.608018 0.441034 O\n0.241915 0.308728 0.141941 O\n0.242279 0.808907 0.641928 O\n0.757874 0.691172 0.858043 O\n0.758004 0.191168 0.358037 O\n0.757884 0.891994 0.059039 O\n0.757987 0.392043 0.558910 O\n0.753418 0.644468 0.309605 O\n0.753577 0.144479 0.809585 O\n0.753384 0.440320 0.105519 O\n0.753717 0.940387 0.605542 O\n0.246524 0.355523 0.690370 O\n0.246527 0.855492 0.190411 O\n0.246436 0.559640 0.894427 O\n0.246580 0.059612 0.394463 O\n",
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"volume": 588.8163965494356,
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"formula_full": "Ni4 Sn4 P8 O32",
"formula_reduced": "NiSn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -351.74575897,
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{
"id": "mp-1218696",
"created_at": "2022-09-04T14:39:10.526991Z",
"structure_string": "Sr3 La1 Ga1 Co2 O9\n1.0\n-2.887421 -2.825066 0.000000\n-2.887421 2.825066 0.000000\n-2.887421 0.000000 -14.023511\nSr La Ga Co O\n3 1 1 2 9\ndirect\n0.297488 0.297488 0.405023 Sr\n0.698287 0.698287 0.603426 Sr\n0.424412 0.424412 0.151177 Sr\n0.574785 0.574785 0.850431 La\n0.852356 0.852356 0.295287 Ga\n0.009378 0.009378 0.981245 Co\n0.145109 0.145109 0.709782 Co\n0.786333 0.786333 0.427334 O\n0.211418 0.211418 0.577164 O\n0.366479 0.866479 0.267042 O\n0.135821 0.635821 0.728357 O\n0.635821 0.135821 0.728357 O\n0.866479 0.366479 0.267042 O\n0.072396 0.072396 0.855208 O\n0.711441 0.711441 0.006562 O\n0.281997 0.281997 0.006562 O\n",
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"formula_full": "Sr3 La1 Ga1 Co2 O9",
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{
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"structure_string": "Tb2 Ag2 Te4\n1.0\n7.133189 0.000000 0.000000\n0.000000 7.133189 0.000000\n0.000000 0.000000 4.756905\nTb Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.190688 Tb\n0.000000 0.500000 0.809312 Tb\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.201920 0.298080 0.290142 Te\n0.701920 0.201920 0.709858 Te\n0.798080 0.701920 0.290142 Te\n0.298080 0.798080 0.709858 Te\n",
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{
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"structure_string": "B20 Ir4 W5\n1.0\n1.479204 -2.562056 0.000000\n1.479204 2.562056 0.000000\n0.000000 0.000000 37.497812\nB Ir W\n20 4 5\ndirect\n0.333333 0.666667 0.141365 B\n0.333333 0.666667 0.944659 B\n0.333333 0.666667 0.740982 B\n0.333333 0.666667 0.541171 B\n0.333333 0.666667 0.341119 B\n0.000000 0.000000 0.956665 B\n0.000000 0.000000 0.759515 B\n0.000000 0.000000 0.559106 B\n0.000000 0.000000 0.359452 B\n0.000000 0.000000 0.158612 B\n0.000000 0.000000 0.043335 B\n0.000000 0.000000 0.841388 B\n0.000000 0.000000 0.640548 B\n0.000000 0.000000 0.440894 B\n0.000000 0.000000 0.240485 B\n0.333333 0.666667 0.055341 B\n0.333333 0.666667 0.858635 B\n0.333333 0.666667 0.658881 B\n0.333333 0.666667 0.458829 B\n0.333333 0.666667 0.259018 B\n0.333333 0.666667 0.799615 Ir\n0.333333 0.666667 0.600122 Ir\n0.333333 0.666667 0.399878 Ir\n0.333333 0.666667 0.200385 Ir\n0.000000 0.000000 0.100101 W\n0.000000 0.000000 0.899899 W\n0.000000 0.000000 0.700028 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.299972 W\n",
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{
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"structure_string": "Li8 Mn12 O24\n1.0\n5.752436 0.000000 0.000000\n-0.193430 7.283171 0.000000\n-0.547049 -1.036456 10.402368\nLi Mn O\n8 12 24\ndirect\n0.877641 0.642992 0.217295 Li\n0.880513 0.644567 0.718815 Li\n0.880843 0.350633 0.026964 Li\n0.126571 0.308136 0.300485 Li\n0.875623 0.352483 0.537174 Li\n0.124480 0.015094 0.124268 Li\n0.117291 0.029057 0.619195 Li\n0.359365 0.025765 0.853855 Li\n0.617835 0.991090 0.117817 Mn\n0.617743 0.991166 0.612422 Mn\n0.383342 0.671118 0.222783 Mn\n0.118023 0.667312 0.460421 Mn\n0.381956 0.665713 0.721246 Mn\n0.113091 0.665863 0.960048 Mn\n0.365088 0.335632 0.031989 Mn\n0.630316 0.337210 0.297631 Mn\n0.363739 0.326569 0.537323 Mn\n0.633840 0.341674 0.795814 Mn\n0.879905 0.996207 0.375305 Mn\n0.877626 0.003569 0.874150 Mn\n0.858465 0.868561 0.024394 O\n0.351005 0.818571 0.071504 O\n0.648307 0.834356 0.269953 O\n0.862852 0.864866 0.524813 O\n0.139914 0.801057 0.309125 O\n0.350449 0.817770 0.571806 O\n0.634876 0.843148 0.773008 O\n0.143914 0.806291 0.810261 O\n0.142624 0.513795 0.107851 O\n0.605343 0.483091 0.145846 O\n0.387064 0.496574 0.361511 O\n0.892540 0.486569 0.368387 O\n0.143830 0.516624 0.607004 O\n0.605869 0.483178 0.646605 O\n0.397000 0.501655 0.863606 O\n0.887363 0.490772 0.871148 O\n0.404288 0.174708 0.193670 O\n0.857218 0.149368 0.226084 O\n0.106855 0.175535 0.465503 O\n0.611304 0.193375 0.452859 O\n0.408321 0.165004 0.696851 O\n0.851798 0.148949 0.722882 O\n0.124739 0.159391 0.967220 O\n0.610166 0.192469 0.948114 O\n",
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"formula_full": "Li8 Mn12 O24",
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{
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"structure_string": "Ba2 Y1 Re1 O6\n1.0\n0.000000 4.239217 4.239217\n4.239217 0.000000 4.239217\n4.239217 4.239217 0.000000\nBa Y Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Re\n0.765566 0.765566 0.234434 O\n0.765566 0.234434 0.765566 O\n0.234434 0.234434 0.765566 O\n0.234434 0.765566 0.765566 O\n0.765566 0.234434 0.234434 O\n0.234434 0.765566 0.234434 O\n",
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{
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{
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{
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