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{
"id": "mp-29743",
"created_at": "2022-09-04T14:39:15.512338Z",
"structure_string": "Sr20 U12 O56\n1.0\n11.215305 0.000000 0.000000\n0.000000 11.333565 0.000000\n0.000000 0.000000 11.334541\nSr U O\n20 12 56\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.257135 0.261537 0.019784 Sr\n0.757135 0.238463 0.980216 Sr\n0.742865 0.761537 0.480216 Sr\n0.242865 0.738463 0.519784 Sr\n0.742865 0.738463 0.980216 Sr\n0.242865 0.761537 0.019784 Sr\n0.257135 0.238463 0.519784 Sr\n0.757135 0.261537 0.480216 Sr\n0.276070 0.504199 0.250651 Sr\n0.776070 0.995801 0.749349 Sr\n0.723930 0.004199 0.249349 Sr\n0.223930 0.495801 0.750651 Sr\n0.723930 0.495801 0.749349 Sr\n0.223930 0.004199 0.250651 Sr\n0.276070 0.995801 0.750651 Sr\n0.776070 0.504199 0.249349 Sr\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.001106 0.251620 0.243963 U\n0.501106 0.248380 0.756037 U\n0.998894 0.751620 0.256037 U\n0.498894 0.748380 0.743963 U\n0.998894 0.748380 0.756037 U\n0.498894 0.751620 0.243963 U\n0.001106 0.248380 0.743963 U\n0.501106 0.251620 0.256037 U\n0.159600 0.975010 0.932985 O\n0.659600 0.524990 0.067015 O\n0.840400 0.475010 0.567015 O\n0.340400 0.024990 0.432985 O\n0.840400 0.024990 0.067015 O\n0.340400 0.475010 0.932985 O\n0.159600 0.524990 0.432985 O\n0.659600 0.975010 0.567015 O\n0.082076 0.130677 0.111648 O\n0.582076 0.369323 0.888352 O\n0.917924 0.630677 0.388352 O\n0.417924 0.869323 0.611648 O\n0.917924 0.869323 0.888352 O\n0.417924 0.630677 0.111648 O\n0.082076 0.369323 0.611648 O\n0.582076 0.130677 0.388352 O\n0.067325 0.621678 0.628681 O\n0.567325 0.878322 0.371319 O\n0.932675 0.121678 0.871319 O\n0.432675 0.378322 0.128681 O\n0.932675 0.378322 0.371319 O\n0.432675 0.121678 0.628681 O\n0.067325 0.878322 0.128681 O\n0.567325 0.621678 0.871319 O\n0.112464 0.167867 0.362844 O\n0.612464 0.332133 0.637156 O\n0.887536 0.667867 0.137156 O\n0.387536 0.832133 0.862844 O\n0.887536 0.832133 0.637156 O\n0.387536 0.667867 0.362844 O\n0.112464 0.332133 0.862844 O\n0.612464 0.167867 0.137156 O\n0.112807 0.661012 0.871985 O\n0.612807 0.838988 0.128015 O\n0.887193 0.161012 0.628015 O\n0.387193 0.338988 0.371985 O\n0.887193 0.338988 0.128015 O\n0.387193 0.161012 0.871985 O\n0.112807 0.838988 0.371985 O\n0.612807 0.661012 0.628015 O\n0.875801 0.146517 0.321377 O\n0.375801 0.353483 0.678623 O\n0.124199 0.646517 0.178623 O\n0.624199 0.853483 0.821377 O\n0.124199 0.853483 0.678623 O\n0.624199 0.646517 0.321377 O\n0.875801 0.353483 0.821377 O\n0.375801 0.146517 0.178623 O\n0.875067 0.636161 0.827776 O\n0.375067 0.863839 0.172224 O\n0.124933 0.136161 0.672224 O\n0.624933 0.363839 0.327776 O\n0.124933 0.363839 0.172224 O\n0.624933 0.136161 0.827776 O\n0.875067 0.863839 0.327776 O\n0.375067 0.636161 0.672224 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 6.344570645683303,
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"formula_full": "Sr20 U12 O56",
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"updated_at": "2021-11-28T01:34:41.351000Z",
"spacegroup": 61
},
{
"id": "mp-1176505",
"created_at": "2022-09-04T14:39:16.909936Z",
"structure_string": "Lu4 H4 O8\n1.0\n5.383009 0.000000 0.000000\n0.000000 5.833498 0.000000\n0.000000 1.871397 5.531567\nLu H O\n4 4 8\ndirect\n0.484688 0.234144 0.253671 Lu\n0.015312 0.234144 0.753671 Lu\n0.984688 0.765856 0.246329 Lu\n0.515312 0.765856 0.746329 Lu\n0.971776 0.277578 0.267797 H\n0.471776 0.722422 0.232203 H\n0.528224 0.277578 0.767797 H\n0.028224 0.722422 0.732203 H\n0.137787 0.132596 0.126962 O\n0.362213 0.132596 0.626962 O\n0.864832 0.366437 0.358589 O\n0.364832 0.633563 0.141411 O\n0.635168 0.366437 0.858589 O\n0.135168 0.633563 0.641411 O\n0.637787 0.867404 0.373038 O\n0.862213 0.867404 0.873038 O\n",
"nsites": 16,
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"elements": [
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"density": 7.952711984421803,
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"volume": 173.70100703930845,
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"formula_full": "Lu4 H4 O8",
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"spacegroup": 14
},
{
"id": "mp-2503",
"created_at": "2022-09-04T14:39:10.773974Z",
"structure_string": "Pd14 Se8\n1.0\n5.435028 0.000000 0.000000\n0.000000 7.024266 0.000000\n0.000000 0.000000 10.321027\nPd Se\n14 8\ndirect\n0.349165 0.188875 0.583814 Pd\n0.349165 0.811125 0.416186 Pd\n0.650835 0.311125 0.083814 Pd\n0.650835 0.688875 0.916186 Pd\n0.003555 0.084185 0.774450 Pd\n0.003555 0.915815 0.225550 Pd\n0.996445 0.415815 0.274450 Pd\n0.996445 0.584185 0.725550 Pd\n0.338102 0.371961 0.868769 Pd\n0.338102 0.628039 0.131231 Pd\n0.661898 0.128039 0.368769 Pd\n0.661898 0.871961 0.631231 Pd\n0.675939 0.500000 0.500000 Pd\n0.324061 0.000000 0.000000 Pd\n0.682685 0.324137 0.720672 Se\n0.682685 0.675863 0.279328 Se\n0.317315 0.175863 0.220672 Se\n0.317315 0.824137 0.779328 Se\n0.170313 0.500000 0.500000 Se\n0.829687 0.000000 0.000000 Se\n0.999235 0.000000 0.500000 Se\n0.000765 0.500000 0.000000 Se\n",
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"elements": [
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"density": 8.940849132610548,
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"volume": 394.02669812271733,
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"formula_full": "Pd14 Se8",
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"energy": -110.04683916,
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"updated_at": "2021-11-28T01:34:28.239000Z",
"spacegroup": 18
},
{
"id": "mp-28597",
"created_at": "2022-09-04T14:39:15.587166Z",
"structure_string": "Na40 In8 Te32\n1.0\n7.492579 0.000000 0.000000\n0.000000 17.797279 0.000000\n0.000000 0.000000 20.438448\nNa In Te\n40 8 32\ndirect\n0.674872 0.331157 0.003262 Na\n0.000000 0.750000 0.127520 Na\n0.834614 0.085638 0.617616 Na\n0.977223 0.991846 0.234734 Na\n0.326578 0.676821 0.257476 Na\n0.325128 0.168843 0.003262 Na\n0.674872 0.831157 0.996738 Na\n0.665386 0.085638 0.117616 Na\n0.174872 0.668843 0.496738 Na\n0.173422 0.676821 0.757476 Na\n0.165386 0.414362 0.617616 Na\n0.173422 0.176821 0.242524 Na\n0.500000 0.750000 0.627520 Na\n0.165386 0.914362 0.382384 Na\n0.326578 0.176821 0.742524 Na\n0.834614 0.585638 0.382384 Na\n0.334614 0.414362 0.117616 Na\n0.022777 0.008154 0.765266 Na\n0.522777 0.991846 0.734734 Na\n0.522777 0.491846 0.265266 Na\n0.665386 0.585638 0.882384 Na\n0.477223 0.008154 0.265266 Na\n0.000000 0.250000 0.872480 Na\n0.825128 0.331157 0.503262 Na\n0.022777 0.508154 0.234734 Na\n0.500000 0.000000 0.500000 Na\n0.325128 0.668843 0.996738 Na\n0.977223 0.491846 0.765266 Na\n0.334614 0.914362 0.882384 Na\n0.673422 0.323179 0.742524 Na\n0.825128 0.831157 0.496738 Na\n0.673422 0.823179 0.257476 Na\n0.826578 0.823179 0.757476 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.250000 0.372480 Na\n0.826578 0.323179 0.242524 Na\n0.174872 0.168843 0.503262 Na\n0.500000 0.500000 0.500000 Na\n0.477223 0.508154 0.734734 Na\n0.000000 0.500000 0.000000 Na\n0.637061 0.088095 0.878634 In\n0.862939 0.088095 0.378634 In\n0.137061 0.911905 0.621366 In\n0.137061 0.411905 0.378634 In\n0.362939 0.911905 0.121366 In\n0.862939 0.588095 0.621366 In\n0.362939 0.411905 0.878634 In\n0.637061 0.588095 0.121366 In\n0.260960 0.346753 0.258967 Te\n0.775228 0.661452 0.011262 Te\n0.224772 0.838548 0.011262 Te\n0.240047 0.564221 0.874587 Te\n0.759953 0.935779 0.874587 Te\n0.239040 0.846753 0.241033 Te\n0.724772 0.661452 0.511262 Te\n0.758861 0.913316 0.627573 Te\n0.740047 0.435779 0.625413 Te\n0.758861 0.413316 0.372427 Te\n0.240047 0.064221 0.125413 Te\n0.760960 0.653247 0.241033 Te\n0.739040 0.653247 0.741033 Te\n0.239040 0.346753 0.758967 Te\n0.759953 0.435779 0.125413 Te\n0.740047 0.935779 0.374587 Te\n0.275228 0.838548 0.511262 Te\n0.258861 0.586684 0.127573 Te\n0.259953 0.064221 0.625413 Te\n0.259953 0.564221 0.374587 Te\n0.775228 0.161452 0.988738 Te\n0.258861 0.086684 0.872427 Te\n0.724772 0.161452 0.488738 Te\n0.739040 0.153247 0.258967 Te\n0.241139 0.586684 0.627573 Te\n0.241139 0.086684 0.372427 Te\n0.260960 0.846753 0.741033 Te\n0.760960 0.153247 0.758967 Te\n0.741139 0.913316 0.127573 Te\n0.224772 0.338548 0.988738 Te\n0.741139 0.413316 0.872427 Te\n0.275228 0.338548 0.488738 Te\n",
"nsites": 80,
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"elements": [
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"In",
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],
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"density": 3.607745210456372,
"density_atomic": 0.02935331350865577,
"volume": 2725.416330814217,
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"formula_full": "Na40 In8 Te32",
"formula_reduced": "Na5InTe4",
"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:34:42.605000Z",
"spacegroup": 60
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{
"id": "mp-8789",
"created_at": "2022-09-04T14:39:15.618875Z",
"structure_string": "Ca4 As2 O1\n1.0\n-2.283276 2.283276 7.748716\n2.283276 -2.283276 7.748716\n2.283276 2.283276 -7.748716\nCa As O\n4 2 1\ndirect\n0.671692 0.671692 0.000000 Ca\n0.328308 0.328308 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.862826 0.862826 0.000000 As\n0.137174 0.137174 0.000000 As\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ca4 As2 O1",
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"updated_at": "2021-11-28T01:34:36.696000Z",
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{
"id": "mp-1039350",
"created_at": "2022-09-04T14:40:37.901134Z",
"structure_string": "Ca2 Mg2\n1.0\n1.781854 6.211893 0.000000\n-1.781854 6.211893 0.000000\n0.000000 1.905377 5.682789\nCa Mg\n2 2\ndirect\n0.896386 0.896386 0.817664 Ca\n0.103614 0.103614 0.182336 Ca\n0.648261 0.648261 0.654557 Mg\n0.351739 0.351739 0.345443 Mg\n",
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{
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"structure_string": "Yb3 Cu4 Ge4\n1.0\n-2.112059 3.333231 6.896337\n2.112059 -3.333231 6.896337\n2.112059 3.333231 -6.896337\nYb Cu Ge\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Yb\n0.869055 0.869055 0.000000 Yb\n0.130945 0.130945 0.000000 Yb\n0.480223 0.670449 0.809774 Cu\n0.860675 0.670449 0.190226 Cu\n0.139325 0.329551 0.809774 Cu\n0.519777 0.329551 0.190226 Cu\n0.282220 0.782220 0.500000 Ge\n0.717780 0.217780 0.500000 Ge\n0.814444 0.500000 0.314444 Ge\n0.185556 0.500000 0.685556 Ge\n",
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{
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"structure_string": "Sb2 S4\n1.0\n-3.030715 3.030715 5.797597\n3.030715 -3.030715 5.797597\n3.030715 3.030715 -5.797597\nSb S\n2 4\ndirect\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.875000 0.899029 0.524029 S\n0.100971 0.625000 0.975971 S\n0.375000 0.350971 0.475971 S\n0.649029 0.125000 0.024029 S\n",
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{
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