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{
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{
"id": "mp-1191853",
"created_at": "2022-09-04T14:44:18.728979Z",
"structure_string": "Nd2 Co18 Si4\n1.0\n-4.836017 4.836017 3.134293\n4.836017 -4.836017 3.134293\n4.836017 4.836017 -3.134293\nNd Co Si\n2 18 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.183051 0.515066 0.080440 Co\n0.183051 0.102611 0.667985 Co\n0.765066 0.933051 0.580440 Co\n0.765066 0.184626 0.832015 Co\n0.434626 0.515066 0.332015 Co\n0.434626 0.102611 0.919560 Co\n0.352611 0.933051 0.167985 Co\n0.352611 0.184626 0.419560 Co\n0.066949 0.234934 0.419560 Co\n0.066949 0.647389 0.832015 Co\n0.484934 0.816949 0.919560 Co\n0.484934 0.565374 0.667985 Co\n0.815374 0.234934 0.167985 Co\n0.815374 0.647389 0.580440 Co\n0.897389 0.816949 0.332015 Co\n0.897389 0.565374 0.080440 Co\n0.125000 0.375000 0.750000 Si\n0.625000 0.875000 0.250000 Si\n0.625000 0.375000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n",
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{
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"structure_string": "Cr10 Ge6\n1.0\n-4.660668 4.660668 2.358332\n4.660668 -4.660668 2.358332\n4.660668 4.660668 -2.358332\nCr Ge\n10 6\ndirect\n0.264905 0.421790 0.686694 Cr\n0.578210 0.264905 0.843115 Cr\n0.735095 0.578210 0.313306 Cr\n0.750000 0.250000 0.500000 Cr\n0.764905 0.078210 0.843115 Cr\n0.078210 0.235095 0.313306 Cr\n0.421790 0.735095 0.156885 Cr\n0.235095 0.921790 0.156885 Cr\n0.921790 0.764905 0.686694 Cr\n0.250000 0.750000 0.500000 Cr\n0.666610 0.833390 0.500000 Ge\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.833390 0.333390 0.166780 Ge\n0.166610 0.666610 0.833220 Ge\n0.333390 0.166610 0.500000 Ge\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Ge",
"density": 7.745604330834574,
"density_atomic": 0.07808339948197748,
"volume": 204.90911136230665,
"volume_molar": 7.712446947689538,
"formula_full": "Cr10 Ge6",
"formula_reduced": "Cr5Ge3",
"formula_anonymous": "A3B5",
"energy": -123.96079119,
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"updated_at": "2021-11-28T01:36:38.479000Z",
"spacegroup": 140
},
{
"id": "mp-1198856",
"created_at": "2022-09-04T14:44:17.793259Z",
"structure_string": "Rb4 Fe2 H24 S4 O28\n1.0\n12.640516 0.000000 0.000000\n0.000000 6.315942 0.000000\n0.000000 2.472698 8.966363\nRb Fe H S O\n4 2 24 4 28\ndirect\n0.149812 0.653897 0.628649 Rb\n0.649812 0.346103 0.871351 Rb\n0.850188 0.346103 0.371351 Rb\n0.350188 0.653897 0.128649 Rb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.405732 0.682558 0.713006 H\n0.905732 0.317442 0.786994 H\n0.594268 0.317442 0.286994 H\n0.094268 0.682558 0.213006 H\n0.371625 0.912523 0.743244 H\n0.871625 0.087477 0.756756 H\n0.628375 0.087477 0.256756 H\n0.128375 0.912523 0.243244 H\n0.400411 0.066568 0.229534 H\n0.900411 0.933432 0.270466 H\n0.599589 0.933432 0.770466 H\n0.099589 0.066568 0.729534 H\n0.312465 0.007841 0.356349 H\n0.812465 0.992159 0.143651 H\n0.687535 0.992159 0.643651 H\n0.187535 0.007841 0.856349 H\n0.560211 0.655027 0.404070 H\n0.060211 0.344973 0.095930 H\n0.439789 0.344973 0.595930 H\n0.939789 0.655027 0.904070 H\n0.642325 0.664257 0.531134 H\n0.142325 0.335743 0.968866 H\n0.357675 0.335743 0.468866 H\n0.857675 0.664257 0.031134 H\n0.359837 0.269143 0.903381 S\n0.859837 0.730857 0.596619 S\n0.640163 0.730857 0.096619 S\n0.140163 0.269143 0.403381 S\n0.266512 0.411390 0.911653 O\n0.766512 0.588610 0.588347 O\n0.733488 0.588610 0.088347 O\n0.233488 0.411390 0.411653 O\n0.422257 0.225510 0.043967 O\n0.922257 0.774490 0.456033 O\n0.577743 0.774490 0.956033 O\n0.077743 0.225510 0.543967 O\n0.428613 0.389278 0.776153 O\n0.928613 0.610722 0.723847 O\n0.571387 0.610722 0.223847 O\n0.071387 0.389278 0.276153 O\n0.322423 0.056976 0.876932 O\n0.822423 0.943024 0.623068 O\n0.677577 0.943024 0.123068 O\n0.177577 0.056976 0.376932 O\n0.383545 0.835879 0.664576 O\n0.883545 0.164121 0.835424 O\n0.616455 0.164121 0.335424 O\n0.116455 0.835879 0.164576 O\n0.386358 0.973735 0.331831 O\n0.886358 0.026265 0.168169 O\n0.613642 0.026265 0.668169 O\n0.113642 0.973735 0.831831 O\n0.566793 0.692854 0.500757 O\n0.066793 0.307146 0.999243 O\n0.433207 0.307146 0.499243 O\n0.933207 0.692854 0.000757 O\n",
"nsites": 62,
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"elements": [
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"O"
],
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"density": 2.4449409729301075,
"density_atomic": 0.08661087706015314,
"volume": 715.8454238598653,
"volume_molar": 6.953099846590276,
"formula_full": "Rb4 Fe2 H24 S4 O28",
"formula_reduced": "Rb2FeH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -357.95826178,
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"updated_at": "2021-11-28T01:36:34.028000Z",
"spacegroup": 14
},
{
"id": "mp-1212297",
"created_at": "2022-09-04T14:44:20.017652Z",
"structure_string": "K4 Se8 O24\n1.0\n0.703399 0.000000 6.260613\n6.125140 0.000000 0.527492\n0.000000 16.803039 0.000000\nK Se O\n4 8 24\ndirect\n0.225733 0.241773 0.002829 K\n0.774267 0.758227 0.997171 K\n0.274267 0.758227 0.502829 K\n0.725733 0.241773 0.497171 K\n0.197345 0.286541 0.356821 Se\n0.802655 0.713459 0.643179 Se\n0.302655 0.713459 0.856821 Se\n0.697345 0.286541 0.143179 Se\n0.200114 0.235201 0.672958 Se\n0.799886 0.764799 0.327042 Se\n0.299886 0.764799 0.172958 Se\n0.700114 0.235201 0.827042 Se\n0.353584 0.130899 0.596265 O\n0.646416 0.869101 0.403735 O\n0.146416 0.869101 0.096265 O\n0.853584 0.130899 0.903735 O\n0.155246 0.672291 0.243963 O\n0.844754 0.327709 0.756037 O\n0.344754 0.327709 0.743963 O\n0.655246 0.672291 0.256037 O\n0.103047 0.098874 0.410291 O\n0.896953 0.901126 0.589709 O\n0.396953 0.901126 0.910291 O\n0.603047 0.098874 0.089709 O\n0.386139 0.392282 0.401976 O\n0.613861 0.607718 0.598024 O\n0.113861 0.607718 0.901976 O\n0.886139 0.392282 0.098024 O\n0.048453 0.487524 0.622304 O\n0.951547 0.512476 0.377696 O\n0.451547 0.512476 0.122304 O\n0.548453 0.487524 0.877696 O\n0.240975 0.214715 0.263614 O\n0.759025 0.785285 0.736386 O\n0.259025 0.785285 0.763614 O\n0.740975 0.214715 0.236386 O\n",
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"elements": [
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],
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"density": 3.050003733962861,
"density_atomic": 0.056416270684432016,
"volume": 638.113784609555,
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"formula_full": "K4 Se8 O24",
"formula_reduced": "K(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -195.1253835,
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"updated_at": "2021-11-28T01:36:36.717000Z",
"spacegroup": 14
},
{
"id": "mp-1175295",
"created_at": "2022-09-04T14:44:20.032807Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.439210 7.838564 0.000000\n-1.439210 7.838564 0.000000\n0.000000 6.647893 9.665499\nLi Mn Co O\n7 4 1 12\ndirect\n0.665737 0.665737 0.750094 Li\n0.000715 0.000715 0.250282 Li\n0.333160 0.333160 0.755784 Li\n0.673526 0.673526 0.243327 Li\n0.995628 0.995628 0.753816 Li\n0.332060 0.332060 0.246218 Li\n0.333482 0.333482 0.999714 Li\n0.994171 0.994171 0.003295 Mn\n0.672212 0.672212 0.997086 Mn\n0.331071 0.331071 0.501018 Mn\n0.001779 0.001779 0.499635 Mn\n0.667115 0.667115 0.499268 Co\n0.502625 0.502625 0.886588 O\n0.836064 0.836064 0.383599 O\n0.156945 0.156945 0.893289 O\n0.506356 0.506356 0.381455 O\n0.813259 0.813259 0.886888 O\n0.171635 0.171635 0.384341 O\n0.827464 0.827464 0.617681 O\n0.164342 0.164342 0.113326 O\n0.497177 0.497177 0.617961 O\n0.852976 0.852976 0.113304 O\n0.161147 0.161147 0.614974 O\n0.509364 0.509364 0.107057 O\n",
"nsites": 24,
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},
{
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"structure_string": "Tm6 Re1 O12\n1.0\n4.155746 -4.850119 0.000000\n4.155746 4.850119 0.000000\n-1.504767 0.000000 6.207218\nTm Re O\n6 1 12\ndirect\n0.682523 0.856110 0.389975 Tm\n0.389975 0.682523 0.856110 Tm\n0.856110 0.389975 0.682523 Tm\n0.317477 0.143890 0.610025 Tm\n0.610025 0.317477 0.143890 Tm\n0.143890 0.610025 0.317477 Tm\n0.000000 0.000000 0.000000 Re\n0.430192 0.589937 0.177342 O\n0.177342 0.430192 0.589937 O\n0.589937 0.177342 0.430192 O\n0.569808 0.410063 0.822658 O\n0.822658 0.569808 0.410063 O\n0.410063 0.822658 0.569808 O\n0.922307 0.038437 0.701536 O\n0.961563 0.298464 0.077693 O\n0.298464 0.077693 0.961563 O\n0.077693 0.961563 0.298464 O\n0.038437 0.701536 0.922307 O\n0.701536 0.922307 0.038437 O\n",
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{
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"created_at": "2022-09-04T14:44:17.911734Z",
"structure_string": "Mg2 Sc3 Cr1 S8\n1.0\n6.487638 -0.000086 3.745759\n2.162501 6.074803 3.745692\n-0.000041 -0.000109 7.491590\nMg Sc Cr S\n2 3 1 8\ndirect\n0.874611 0.876139 0.874636 Mg\n0.125394 0.123841 0.125380 Mg\n0.500016 0.500012 0.499978 Sc\n0.500013 0.499992 -0.000004 Sc\n0.000001 0.499992 0.500020 Sc\n0.499939 0.000061 0.499967 Cr\n0.733703 0.754738 0.733717 S\n0.266291 0.245272 0.722173 S\n0.257870 0.726405 0.257862 S\n0.722171 0.245261 0.266279 S\n0.742135 0.273581 0.742124 S\n0.277835 0.754711 0.733734 S\n0.266291 0.245254 0.266291 S\n0.733735 0.754735 0.277843 S\n",
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"elements": [
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"volume": 295.25606540719355,
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"formula_full": "Mg2 Sc3 Cr1 S8",
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{
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"structure_string": "Al4 V13 Si2 Sb2 O28\n1.0\n5.621003 0.000000 0.000000\n1.587328 8.794420 0.000000\n2.761606 0.081708 11.786271\nAl V Si Sb O\n4 13 2 2 28\ndirect\n0.503269 0.328642 0.434877 Al\n0.062573 0.672386 0.434509 Al\n0.494489 0.673371 0.564445 Al\n0.941179 0.326690 0.566045 Al\n0.371657 0.358015 0.710947 V\n0.208049 0.648283 0.138092 V\n0.921352 0.641092 0.710300 V\n0.629393 0.640754 0.289493 V\n0.790425 0.351133 0.861170 V\n0.285401 0.001272 0.425059 V\n0.652478 0.351969 0.137777 V\n0.001335 0.999937 0.998656 V\n0.428446 0.998219 0.147463 V\n0.344869 0.648704 0.862324 V\n0.078256 0.359218 0.291671 V\n0.571183 0.001314 0.853468 V\n0.711808 0.000180 0.573645 V\n0.762689 0.685417 0.999350 Si\n0.234786 0.314815 0.001123 Si\n0.859640 0.000122 0.279732 Sb\n0.137116 0.998445 0.716689 Sb\n0.017391 0.609678 0.303253 O\n0.378404 0.626287 0.448365 O\n0.056714 0.649547 0.999697 O\n0.681476 0.872709 0.999535 O\n0.626511 0.367059 0.551225 O\n0.982599 0.392037 0.696977 O\n0.418037 0.878922 0.560997 O\n0.559617 0.122751 0.432518 O\n0.317940 0.127459 0.001937 O\n0.711785 0.113600 0.134706 O\n0.605135 0.609406 0.115332 O\n0.678117 0.392163 0.303425 O\n0.014109 0.121003 0.566251 O\n0.147765 0.886346 0.137000 O\n0.275620 0.390148 0.117355 O\n0.941440 0.349311 0.000117 O\n0.849714 0.113883 0.864096 O\n0.287304 0.885082 0.867890 O\n0.009524 0.878912 0.435085 O\n0.531586 0.878763 0.280119 O\n0.462356 0.121437 0.722392 O\n0.720039 0.609569 0.883714 O\n0.823174 0.878298 0.719491 O\n0.823754 0.633290 0.550643 O\n0.392928 0.390946 0.885357 O\n0.182747 0.120254 0.288362 O\n0.323851 0.608280 0.696243 O\n0.173049 0.372649 0.449884 O\n",
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"formula_full": "Al4 V13 Si2 Sb2 O28",
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{
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{
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