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"structure_string": "Mg1 H12 S1 O9\n1.0\n5.864494 -0.019795 -0.662975\n-0.739937 5.817661 -0.662975\n-0.017495 -0.019795 5.901824\nMg H S O\n1 12 1 9\ndirect\n0.989417 0.989420 0.989417 Mg\n0.183728 0.795430 0.366025 H\n0.016066 0.528729 0.943067 H\n0.943067 0.016069 0.528727 H\n0.619190 0.729481 0.131849 H\n0.131849 0.619191 0.729479 H\n0.528727 0.943068 0.016066 H\n0.401066 0.270050 0.064160 H\n0.064160 0.401066 0.270049 H\n0.270050 0.064161 0.401066 H\n0.366026 0.183730 0.795428 H\n0.795428 0.366027 0.183728 H\n0.729480 0.131851 0.619190 H\n0.501921 0.501923 0.501921 S\n0.137232 0.945773 0.326619 O\n0.945772 0.326621 0.137232 O\n0.326619 0.137234 0.945771 O\n0.872422 0.065850 0.667824 O\n0.065848 0.667826 0.872422 O\n0.667824 0.872424 0.065847 O\n0.478755 0.249626 0.556129 O\n0.249624 0.556130 0.478755 O\n0.556129 0.478756 0.249624 O\n",
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{
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{
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"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
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"structure_string": "K2 Bi8 Se13\n1.0\n4.206069 0.000979 -0.000021\n-0.002585 12.207945 0.093506\n-2.102948 -0.457621 13.711145\nK Bi Se\n2 8 13\ndirect\n0.586677 0.049951 0.173342 K\n0.413324 0.950049 0.826658 K\n0.558920 0.377914 0.117825 Bi\n0.281115 0.133689 0.562267 Bi\n0.718886 0.866310 0.437733 Bi\n0.074961 0.705575 0.149960 Bi\n0.925039 0.294425 0.850040 Bi\n0.188755 0.450912 0.377504 Bi\n0.811246 0.549088 0.622496 Bi\n0.441081 0.622086 0.882175 Bi\n0.482298 0.195915 0.964525 Se\n0.517703 0.804085 0.035475 Se\n0.370491 0.430035 0.740954 Se\n0.746886 0.355964 0.493748 Se\n0.253115 0.644035 0.506252 Se\n0.000001 0.500000 0.000000 Se\n0.140632 0.882908 0.281253 Se\n0.708058 0.089997 0.416141 Se\n0.291943 0.910003 0.583859 Se\n0.111482 0.268302 0.222947 Se\n0.859368 0.117092 0.718747 Se\n0.629510 0.569964 0.259046 Se\n0.888519 0.731698 0.777053 Se\n",
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{
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"structure_string": "Pr6 Cd4 Pd13\n1.0\n8.073179 -0.000000 -2.854300\n-4.036589 6.991577 -2.854300\n-0.000000 -0.000000 8.562899\nPr Cd Pd\n6 4 13\ndirect\n0.301851 0.000000 0.301851 Pr\n0.698149 0.000000 0.698149 Pr\n0.301851 0.301851 0.000000 Pr\n0.000000 0.698150 0.698149 Pr\n0.698149 0.698150 0.000000 Pr\n0.000000 0.301851 0.301851 Pr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.659956 0.340044 0.000000 Pd\n0.319911 0.659956 0.659956 Pd\n0.340044 0.000000 0.659956 Pd\n0.680089 0.340044 0.340044 Pd\n0.340044 0.340044 0.680089 Pd\n0.659956 0.000000 0.340044 Pd\n0.659956 0.659956 0.319912 Pd\n0.659956 0.319912 0.659956 Pd\n0.340044 0.659956 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.340044 0.659956 Pd\n0.340044 0.680089 0.340044 Pd\n0.000000 0.659956 0.340044 Pd\n",
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"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.907928 -0.055939 -0.811757\n-0.923354 5.835593 -0.811757\n-0.048245 -0.055939 5.963239\nMg Te H O\n1 1 12 9\ndirect\n0.002920 0.002920 0.002920 Mg\n0.553498 0.553497 0.553497 Te\n0.031877 0.538887 0.957494 H\n0.957494 0.031877 0.538887 H\n0.632232 0.737366 0.127389 H\n0.127389 0.632231 0.737366 H\n0.175994 0.814577 0.384352 H\n0.422807 0.283153 0.080178 H\n0.080178 0.422807 0.283153 H\n0.283153 0.080178 0.422807 H\n0.384352 0.175993 0.814577 H\n0.814578 0.384352 0.175993 H\n0.737366 0.127389 0.632231 H\n0.538888 0.957494 0.031877 H\n0.141822 0.965205 0.340101 O\n0.965206 0.340101 0.141821 O\n0.340101 0.141821 0.965206 O\n0.874680 0.050635 0.672253 O\n0.050634 0.672253 0.874680 O\n0.672254 0.874679 0.050634 O\n0.501580 0.239302 0.589791 O\n0.239303 0.589791 0.501580 O\n0.589792 0.501580 0.239302 O\n",
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"created_at": "2022-09-04T14:38:49.684461Z",
"updated_at": "2022-09-04T14:38:49.684485Z",
"structure_string": "Rb6 Na4 Tl13\n1.0\n9.600564 -0.000000 -3.394312\n-4.800282 8.314333 -3.394312\n-0.000000 -0.000000 10.182936\nRb Na Tl\n6 4 13\ndirect\n0.830206 0.330207 0.500000 Rb\n0.169793 0.669793 0.500000 Rb\n0.330207 0.500000 0.830207 Rb\n0.669793 0.500000 0.169794 Rb\n0.500000 0.830206 0.330207 Rb\n0.500000 0.169793 0.669794 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.098527 0.857068 0.241457 Tl\n0.384389 0.142932 0.241457 Tl\n0.615611 0.857068 0.758543 Tl\n0.241457 0.098527 0.857069 Tl\n0.758542 0.901473 0.142932 Tl\n0.142932 0.241457 0.384389 Tl\n0.758542 0.615611 0.857069 Tl\n0.857068 0.241457 0.098527 Tl\n0.142932 0.758543 0.901474 Tl\n0.901473 0.142932 0.758543 Tl\n0.857068 0.758543 0.615611 Tl\n0.241457 0.384389 0.142932 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Rb",
"Na",
"Tl"
],
"chemical_system": "Na-Rb-Tl",
"density": 6.663500425640909,
"density_atomic": 0.028296365731669475,
"volume": 812.8252305651482,
"volume_molar": 21.282382398881637,
"formula_full": "Rb6 Na4 Tl13",
"formula_reduced": "Rb6Na4Tl13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 0.0,
"spacegroup": 204
}
]
}