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{
"id": "mp-1080851",
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"structure_string": "Ce12 Se24\n1.0\n6.602196 0.000000 0.000000\n0.000000 7.769903 0.000000\n0.000000 0.000000 21.621693\nCe Se\n12 24\ndirect\n0.000000 0.000895 0.750000 Ce\n0.500000 0.499105 0.250000 Ce\n0.000000 0.999105 0.250000 Ce\n0.500000 0.500895 0.750000 Ce\n0.998916 0.683800 0.582563 Ce\n0.501084 0.816200 0.082563 Ce\n0.498916 0.816200 0.417437 Ce\n0.001084 0.683800 0.917437 Ce\n0.001084 0.316200 0.417437 Ce\n0.498916 0.183800 0.917437 Ce\n0.501084 0.183800 0.582563 Ce\n0.998916 0.316200 0.082563 Ce\n0.266080 0.919932 0.523310 Se\n0.233920 0.580068 0.023310 Se\n0.766080 0.580068 0.476690 Se\n0.733920 0.919932 0.976690 Se\n0.733920 0.080068 0.476690 Se\n0.766080 0.419932 0.976690 Se\n0.233920 0.419932 0.523310 Se\n0.266080 0.080068 0.023310 Se\n0.757686 0.937256 0.644167 Se\n0.742314 0.562744 0.144167 Se\n0.257686 0.562744 0.355833 Se\n0.242314 0.937256 0.855833 Se\n0.242314 0.062744 0.355833 Se\n0.257686 0.437256 0.855833 Se\n0.742314 0.437256 0.644167 Se\n0.757686 0.062744 0.144167 Se\n0.251729 0.756486 0.687968 Se\n0.248271 0.743514 0.187968 Se\n0.751729 0.743514 0.312032 Se\n0.748271 0.756486 0.812032 Se\n0.748271 0.243514 0.312032 Se\n0.751729 0.256486 0.812032 Se\n0.248271 0.256486 0.687968 Se\n0.251729 0.243514 0.187968 Se\n",
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{
"id": "mp-998864",
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"structure_string": "Br1\n1.0\n-1.280514 1.941999 3.896745\n1.280514 -1.941999 3.896745\n1.280514 1.941999 -3.896745\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
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"spacegroup": 71
},
{
"id": "mp-758304",
"created_at": "2022-09-04T14:44:20.041002Z",
"structure_string": "Li2 Co4 P6 O24\n1.0\n7.297523 -4.157886 0.000000\n7.297523 4.157886 0.000000\n4.928498 0.000000 6.800865\nLi Co P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.859707 0.859707 0.859707 Co\n0.640293 0.640293 0.640293 Co\n0.359707 0.359707 0.359707 Co\n0.140293 0.140293 0.140293 Co\n0.965656 0.250000 0.534344 P\n0.534344 0.965656 0.250000 P\n0.250000 0.534344 0.965656 P\n0.750000 0.465656 0.034344 P\n0.465656 0.034344 0.750000 P\n0.034344 0.750000 0.465656 P\n0.868062 0.706738 0.485620 O\n0.706738 0.485620 0.868062 O\n0.944473 0.077980 0.734533 O\n0.485620 0.868062 0.706738 O\n0.765467 0.422020 0.555527 O\n0.985620 0.206738 0.368062 O\n0.734533 0.944473 0.077980 O\n0.555527 0.765467 0.422020 O\n0.422020 0.555527 0.765467 O\n0.793262 0.631938 0.014380 O\n0.922020 0.265467 0.055527 O\n0.631938 0.014380 0.793262 O\n0.368062 0.985620 0.206738 O\n0.077980 0.734533 0.944473 O\n0.206738 0.368062 0.985620 O\n0.577980 0.444473 0.234533 O\n0.444473 0.234533 0.577980 O\n0.265467 0.055527 0.922020 O\n0.014380 0.793262 0.631938 O\n0.234533 0.577980 0.444473 O\n0.514380 0.131938 0.293262 O\n0.055527 0.922020 0.265467 O\n0.293262 0.514380 0.131938 O\n0.131938 0.293262 0.514380 O\n",
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"spacegroup": 167
},
{
"id": "mp-21182",
"created_at": "2022-09-04T14:44:20.083812Z",
"structure_string": "Sc12 P8\n1.0\n3.723896 0.000000 0.000000\n0.000000 10.068453 0.000000\n0.000000 0.000000 10.163324\nSc P\n12 8\ndirect\n0.250000 0.801117 0.222940 Sc\n0.750000 0.198883 0.777060 Sc\n0.250000 0.698883 0.722940 Sc\n0.750000 0.301117 0.277060 Sc\n0.750000 0.563005 0.125027 Sc\n0.250000 0.436995 0.874973 Sc\n0.750000 0.936995 0.625027 Sc\n0.250000 0.063005 0.374973 Sc\n0.750000 0.632286 0.452654 Sc\n0.250000 0.367714 0.547346 Sc\n0.750000 0.867714 0.952654 Sc\n0.250000 0.132286 0.047346 Sc\n0.750000 0.319149 0.010939 P\n0.250000 0.680851 0.989061 P\n0.750000 0.180851 0.510939 P\n0.250000 0.819149 0.489061 P\n0.750000 0.997192 0.186113 P\n0.250000 0.002808 0.813887 P\n0.750000 0.502808 0.686113 P\n0.250000 0.497192 0.313887 P\n",
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"density": 3.430613525485674,
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"volume": 381.062367655381,
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"formula_full": "Sc12 P8",
"formula_reduced": "Sc3P2",
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"energy": -144.48804878,
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{
"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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"density_atomic": 0.056416270684432016,
"volume": 638.113784609555,
"volume_molar": 10.674475088375171,
"formula_full": "K4 Se8 O24",
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"energy": -195.1253835,
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"spacegroup": 14
},
{
"id": "mp-1040411",
"created_at": "2022-09-04T14:44:20.024378Z",
"structure_string": "Cs1 Hf1 Mg30 O31\n1.0\n8.664027 -0.000085 0.000008\n-0.000086 8.772126 0.000026\n0.000005 0.000030 8.770687\nCs Hf Mg O\n1 1 30 31\ndirect\n0.052258 0.000031 0.999988 Cs\n0.997284 0.000009 0.499988 Hf\n0.993988 0.500019 0.000001 Mg\n0.998220 0.500016 0.499999 Mg\n0.491089 0.000002 0.999998 Mg\n0.510870 1.000000 0.500003 Mg\n0.505653 0.499998 0.999999 Mg\n0.500843 0.499999 0.499999 Mg\n0.995911 0.262189 0.245417 Mg\n0.995912 0.262195 0.754576 Mg\n0.995933 0.737855 0.245418 Mg\n0.995927 0.737848 0.754574 Mg\n0.502362 0.252966 0.248871 Mg\n0.502364 0.252959 0.751128 Mg\n0.502376 0.747028 0.248871 Mg\n0.502377 0.747030 0.751128 Mg\n0.273933 0.999985 0.258305 Mg\n0.273930 0.999970 0.741684 Mg\n0.250843 0.500004 0.251600 Mg\n0.250842 0.499999 0.748401 Mg\n0.742046 0.000002 0.239942 Mg\n0.742058 0.000003 0.760096 Mg\n0.746874 0.500009 0.248399 Mg\n0.746872 0.500007 0.751602 Mg\n0.262612 0.266824 0.000007 Mg\n0.255661 0.258938 0.500002 Mg\n0.262619 0.733174 0.999997 Mg\n0.255686 0.741057 0.499996 Mg\n0.747327 0.252403 0.000003 Mg\n0.743247 0.256642 0.500002 Mg\n0.747332 0.747620 0.000003 Mg\n0.743270 0.743363 0.500000 Mg\n0.245236 0.999931 0.499997 O\n0.254992 0.499995 0.999996 O\n0.248639 0.499989 0.500005 O\n0.723737 0.999999 0.000006 O\n0.751883 0.000076 0.499993 O\n0.745227 0.500009 0.000000 O\n0.750231 0.500009 0.500001 O\n0.246777 0.249633 0.252065 O\n0.246765 0.249603 0.747954 O\n0.246804 0.750366 0.252034 O\n0.246797 0.750363 0.747953 O\n0.749330 0.252517 0.251227 O\n0.749337 0.252515 0.748776 O\n0.749327 0.747485 0.251247 O\n0.749327 0.747483 0.748754 O\n0.977959 0.999927 0.275008 O\n0.977953 0.999912 0.724981 O\n0.999405 0.500013 0.258972 O\n0.999407 0.500011 0.741028 O\n0.507041 0.999995 0.265195 O\n0.507043 0.000003 0.734810 O\n0.498633 0.499997 0.253758 O\n0.498630 0.499993 0.746242 O\n0.992461 0.281545 0.000003 O\n0.999267 0.245205 0.500005 O\n0.992469 0.718495 -0.000000 O\n0.999341 0.754799 0.499992 O\n0.504223 0.262174 0.999997 O\n0.499485 0.251448 0.500002 O\n0.504233 0.737820 0.000002 O\n0.499523 0.748548 0.499999 O\n",
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{
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"structure_string": "Sm4 Mn8 O20\n1.0\n5.814199 0.000000 0.000000\n0.000000 7.505496 0.000000\n0.000000 0.000000 8.673770\nSm Mn O\n4 8 20\ndirect\n0.000000 0.360396 0.671496 Sm\n0.000000 0.639604 0.328504 Sm\n0.000000 0.860396 0.828504 Sm\n0.000000 0.139604 0.171496 Sm\n0.500000 0.089745 0.849789 Mn\n0.500000 0.910255 0.150211 Mn\n0.500000 0.589745 0.650211 Mn\n0.500000 0.410255 0.349789 Mn\n0.255481 0.500000 0.000000 Mn\n0.744519 0.000000 0.500000 Mn\n0.744519 0.500000 0.000000 Mn\n0.255481 0.000000 0.500000 Mn\n0.244492 0.897792 0.293156 O\n0.244492 0.102208 0.706844 O\n0.755508 0.397792 0.206844 O\n0.755508 0.602208 0.793156 O\n0.755508 0.102208 0.706844 O\n0.755508 0.897792 0.293156 O\n0.244492 0.602208 0.793156 O\n0.244492 0.397792 0.206844 O\n0.500000 0.348391 0.933553 O\n0.500000 0.651609 0.066447 O\n0.500000 0.848391 0.566447 O\n0.500000 0.151609 0.433553 O\n0.274232 0.000000 0.000000 O\n0.725768 0.500000 0.500000 O\n0.725768 0.000000 0.000000 O\n0.274232 0.500000 0.500000 O\n0.000000 0.160315 0.445588 O\n0.000000 0.839685 0.554412 O\n0.000000 0.660315 0.054412 O\n0.000000 0.339685 0.945588 O\n",
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{
"id": "mp-1175295",
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"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",
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{
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{
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{
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{
"id": "mp-754669",
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"structure_string": "Li8 V4 P8 O28\n1.0\n-2.729870 0.000062 -6.745634\n0.000005 8.517085 -0.000078\n7.474235 0.000068 -6.734018\nLi V P O\n8 4 8 28\ndirect\n0.086450 0.849382 0.262724 Li\n0.586434 0.849392 0.762733 Li\n0.913548 0.349376 0.737276 Li\n0.413571 0.349397 0.237259 Li\n0.315038 0.164266 0.588719 Li\n0.815034 0.164262 0.088697 Li\n0.684971 0.664274 0.411284 Li\n0.184962 0.664261 0.911302 Li\n0.535188 0.497449 0.743278 V\n0.464823 0.997466 0.256715 V\n0.035148 0.497433 0.243332 V\n0.964852 0.997439 0.756671 V\n0.044780 0.182719 0.433739 P\n0.544775 0.182719 0.933736 P\n0.955217 0.682728 0.566264 P\n0.455226 0.682719 0.066263 P\n0.352486 0.790932 0.561346 P\n0.852487 0.790933 0.061350 P\n0.647519 0.290936 0.438648 P\n0.147500 0.290931 0.938650 P\n0.027204 0.315412 0.094940 O\n0.527213 0.315413 0.594938 O\n0.972789 0.815413 0.905060 O\n0.472785 0.815412 0.405059 O\n0.980051 0.699262 0.129092 O\n0.480080 0.699271 0.629092 O\n0.019908 0.199279 0.870905 O\n0.519926 0.199271 0.370905 O\n0.148030 0.036103 0.355958 O\n0.648024 0.036105 0.855953 O\n0.851975 0.536109 0.644032 O\n0.351977 0.536111 0.144041 O\n0.136789 0.334664 0.360671 O\n0.636788 0.334674 0.860617 O\n0.863223 0.834673 0.639360 O\n0.363219 0.834684 0.139371 O\n0.968937 0.684513 0.409187 O\n0.468939 0.684511 0.909187 O\n0.031068 0.184499 0.590818 O\n0.531064 0.184510 0.090815 O\n0.728754 0.442104 0.357635 O\n0.228764 0.442103 0.857643 O\n0.271246 0.942103 0.642360 O\n0.771245 0.942106 0.142363 O\n0.825309 0.171021 0.427706 O\n0.325289 0.171012 0.927708 O\n0.174699 0.671013 0.572300 O\n0.674703 0.671009 0.072301 O\n",
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]
}