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{
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{
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"structure_string": "K2 Y2 Si2 S8\n1.0\n6.639121 0.000000 0.000000\n0.000000 6.424769 0.000000\n0.000000 2.686133 8.274408\nK Y Si S\n2 2 2 8\ndirect\n0.978127 0.729987 0.064321 K\n0.478127 0.270013 0.935679 K\n0.498860 0.230398 0.450660 Y\n0.998860 0.769602 0.549340 Y\n0.462265 0.781343 0.325854 Si\n0.962265 0.218657 0.674146 Si\n0.463535 0.586032 0.170528 S\n0.229933 0.023078 0.279512 S\n0.727371 0.979788 0.298347 S\n0.906910 0.421208 0.432882 S\n0.406910 0.578792 0.567118 S\n0.227371 0.020212 0.701653 S\n0.729933 0.976922 0.720488 S\n0.963535 0.413968 0.829472 S\n",
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"volume": 352.94337381838295,
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"formula_full": "K2 Y2 Si2 S8",
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{
"id": "mp-1179836",
"created_at": "2022-09-04T14:43:56.065116Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n4.411129 0.000000 0.000000\n0.000000 6.660565 0.000000\n0.000000 1.886551 8.580691\nPt N Cl\n2 4 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.745640 0.776105 0.594159 N\n0.245640 0.223895 0.905841 N\n0.254360 0.223895 0.405841 N\n0.754360 0.776105 0.094159 N\n0.117991 0.744221 0.603141 Cl\n0.617991 0.255779 0.896859 Cl\n0.882009 0.255779 0.396859 Cl\n0.382009 0.744221 0.103141 Cl\n",
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"spacegroup": 14
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{
"id": "mp-1209589",
"created_at": "2022-09-04T14:46:00.829185Z",
"structure_string": "Pr4 Cr4 Sb12\n1.0\n6.108088 0.000000 0.000000\n0.000000 6.242776 0.000000\n0.000000 0.000000 13.223180\nPr Cr Sb\n4 4 12\ndirect\n0.250000 0.504400 0.307767 Pr\n0.750000 0.495600 0.692233 Pr\n0.250000 0.004400 0.692233 Pr\n0.750000 0.995600 0.307767 Pr\n0.000000 0.750000 0.907570 Cr\n0.000000 0.250000 0.092430 Cr\n0.500000 0.250000 0.092430 Cr\n0.500000 0.750000 0.907570 Cr\n0.000000 0.750000 0.501264 Sb\n0.000000 0.250000 0.498736 Sb\n0.500000 0.250000 0.498736 Sb\n0.500000 0.750000 0.501264 Sb\n0.250000 0.599150 0.061308 Sb\n0.750000 0.400850 0.938692 Sb\n0.250000 0.099150 0.938692 Sb\n0.750000 0.900850 0.061308 Sb\n0.250000 0.999835 0.217336 Sb\n0.750000 0.000165 0.782664 Sb\n0.250000 0.499835 0.782664 Sb\n0.750000 0.500165 0.217336 Sb\n",
"nsites": 20,
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"elements": [
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"density": 7.353046807571442,
"density_atomic": 0.039665327865032296,
"volume": 504.2186987096953,
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"formula_full": "Pr4 Cr4 Sb12",
"formula_reduced": "PrCrSb3",
"formula_anonymous": "ABC3",
"energy": -118.72716187,
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"updated_at": "2021-11-28T01:37:16.450000Z",
"spacegroup": 57
},
{
"id": "mp-1023583",
"created_at": "2022-09-04T14:44:16.013348Z",
"structure_string": "Ba1 Mg15\n1.0\n3.333009 -5.772941 0.000000\n3.333009 5.772941 0.000000\n0.000000 0.000000 10.482035\nBa Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mg\n0.014830 0.507415 0.500000 Mg\n0.995266 0.497633 0.000000 Mg\n0.492585 0.507415 0.500000 Mg\n0.502367 0.497633 0.000000 Mg\n0.492585 0.985170 0.500000 Mg\n0.502367 0.004734 0.000000 Mg\n0.171533 0.343067 0.236196 Mg\n0.171533 0.343067 0.763804 Mg\n0.171533 0.828467 0.236196 Mg\n0.171533 0.828467 0.763804 Mg\n0.656933 0.828467 0.236196 Mg\n0.656933 0.828467 0.763804 Mg\n0.666667 0.333333 0.255621 Mg\n0.666667 0.333333 0.744379 Mg\n",
"nsites": 16,
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"elements": [
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"Mg"
],
"chemical_system": "Ba-Mg",
"density": 2.066135583137183,
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"volume": 403.37521187220983,
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"formula_full": "Ba1 Mg15",
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"spacegroup": 187
},
{
"id": "mp-1182508",
"created_at": "2022-09-04T14:42:24.115539Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n3.814766 1.708198 7.381507\n-3.344832 2.953553 4.303885\n-3.643891 -5.253243 -0.971284\nBa Bi Sb O\n2 1 1 6\ndirect\n0.275008 0.168183 0.643464 Ba\n0.724992 0.831817 0.356536 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Sb\n0.696537 0.015097 0.972926 O\n0.681911 0.792163 0.848164 O\n0.940312 0.442101 0.660205 O\n0.303463 0.984903 0.027074 O\n0.318089 0.207837 0.151836 O\n0.059688 0.557899 0.339795 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
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"volume": 252.1117522251766,
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"formula_full": "Ba2 Bi1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -56.54959083,
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{
"id": "mp-1087240",
"created_at": "2022-09-04T14:45:53.953757Z",
"structure_string": "La4 In2 Pd4\n1.0\n0.000000 0.000000 3.946208\n7.992990 0.000000 0.000000\n0.000000 7.992990 0.000000\nLa In Pd\n4 2 4\ndirect\n0.500000 0.175838 0.675838 La\n0.500000 0.824162 0.324162 La\n0.500000 0.324162 0.175838 La\n0.500000 0.675838 0.824162 La\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.629958 0.129958 Pd\n0.000000 0.370042 0.870042 Pd\n0.000000 0.870042 0.629958 Pd\n0.000000 0.129958 0.370042 Pd\n",
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{
"id": "mp-646669",
"created_at": "2022-09-04T14:46:12.852589Z",
"structure_string": "P112 Pb20 I8\n1.0\n18.168046 0.000000 0.000000\n0.000000 9.876494 0.000000\n0.000000 2.159230 19.670611\nP Pb I\n112 20 8\ndirect\n0.899896 0.830846 0.782816 P\n0.905601 0.168748 0.765236 P\n0.900976 0.509727 0.771556 P\n0.486617 0.321578 0.328762 P\n0.867304 0.764247 0.472810 P\n0.506588 0.863968 0.596419 P\n0.891447 0.603316 0.933563 P\n0.968255 0.612293 0.351398 P\n0.150554 0.006104 0.676058 P\n0.349446 0.506104 0.176058 P\n0.508742 0.517072 0.600879 P\n0.031745 0.387707 0.648602 P\n0.475798 0.399392 0.070583 P\n0.524009 0.787403 0.857047 P\n0.023041 0.225223 0.579509 P\n0.370383 0.076054 0.010950 P\n0.351183 0.908433 0.169797 P\n0.399896 0.669154 0.717184 P\n0.468255 0.887707 0.148602 P\n0.100104 0.169154 0.217184 P\n0.519252 0.936581 0.932527 P\n0.132696 0.235753 0.527190 P\n0.515722 0.005212 0.676318 P\n0.480748 0.063419 0.067473 P\n0.991258 0.017072 0.100879 P\n0.192820 0.405718 0.567066 P\n0.108553 0.396684 0.066437 P\n0.465838 0.536739 0.152025 P\n0.629617 0.923946 0.989050 P\n0.099024 0.490273 0.228444 P\n0.307180 0.905718 0.067066 P\n0.024202 0.899392 0.570583 P\n0.148817 0.408433 0.669797 P\n0.006588 0.636032 0.903581 P\n0.993412 0.363968 0.096419 P\n0.524202 0.600608 0.929417 P\n0.400976 0.990273 0.728444 P\n0.975798 0.100608 0.429417 P\n0.842032 0.322610 0.814670 P\n0.405601 0.331252 0.734764 P\n0.844577 0.001481 0.826288 P\n0.013383 0.821578 0.828762 P\n0.476959 0.725223 0.079509 P\n0.513383 0.678422 0.671238 P\n0.981654 0.839031 0.180182 P\n0.015722 0.494788 0.823682 P\n0.135382 0.911699 0.514957 P\n0.157968 0.677390 0.185330 P\n0.975991 0.287403 0.357047 P\n0.487574 0.807579 0.396133 P\n0.106646 0.997957 0.072810 P\n0.534162 0.463261 0.847975 P\n0.635382 0.588301 0.985043 P\n0.864618 0.088301 0.485043 P\n0.657968 0.822610 0.314670 P\n0.019252 0.563419 0.567473 P\n0.600104 0.330846 0.282816 P\n0.364618 0.411699 0.014957 P\n0.523041 0.274777 0.920491 P\n0.129617 0.576054 0.510950 P\n0.695321 0.444085 0.926345 P\n0.976959 0.774777 0.420491 P\n0.018346 0.160969 0.819818 P\n0.692820 0.094282 0.932934 P\n0.391447 0.896684 0.566437 P\n0.804679 0.944085 0.426345 P\n0.965838 0.963261 0.347975 P\n0.341370 0.850228 0.666870 P\n0.305237 0.227732 0.060517 P\n0.648817 0.091567 0.830203 P\n0.807180 0.594282 0.432934 P\n0.481654 0.660969 0.319818 P\n0.344577 0.498519 0.673712 P\n0.393354 0.497957 0.572810 P\n0.655423 0.501481 0.326288 P\n0.987574 0.692421 0.103867 P\n0.650554 0.493896 0.823942 P\n0.851183 0.591567 0.330203 P\n0.342032 0.177390 0.685330 P\n0.694763 0.772268 0.939483 P\n0.594399 0.668748 0.265236 P\n0.984278 0.505212 0.176318 P\n0.484278 0.994788 0.323682 P\n0.304679 0.555915 0.073655 P\n0.158630 0.350228 0.166870 P\n0.008742 0.982928 0.899121 P\n0.195321 0.055915 0.573655 P\n0.012426 0.307579 0.896133 P\n0.841370 0.649772 0.833130 P\n0.531745 0.112293 0.851398 P\n0.493412 0.136032 0.403581 P\n0.599024 0.009727 0.271556 P\n0.986617 0.178422 0.171238 P\n0.849446 0.993896 0.323942 P\n0.475991 0.212597 0.142953 P\n0.367304 0.735753 0.027190 P\n0.893354 0.002043 0.927190 P\n0.034162 0.036739 0.652025 P\n0.606646 0.502043 0.427190 P\n0.491258 0.482928 0.399121 P\n0.608553 0.103316 0.433563 P\n0.024009 0.712597 0.642953 P\n0.980748 0.436581 0.432527 P\n0.870383 0.423946 0.489050 P\n0.155423 0.998519 0.173712 P\n0.094399 0.831252 0.234764 P\n0.512426 0.192421 0.603867 P\n0.518346 0.339031 0.680182 P\n0.658630 0.149772 0.333130 P\n0.194763 0.727732 0.560517 P\n0.632696 0.264247 0.972810 P\n0.805237 0.272268 0.439483 P\n0.796072 0.809856 0.235389 Pb\n0.703928 0.309856 0.735389 Pb\n0.871633 0.291957 0.957119 Pb\n0.665097 0.804478 0.796287 Pb\n0.639706 0.304773 0.127395 Pb\n0.334465 0.719131 0.476265 Pb\n0.360294 0.695227 0.872605 Pb\n0.628367 0.791957 0.457119 Pb\n0.165535 0.219131 0.976265 Pb\n0.296072 0.690144 0.264611 Pb\n0.139706 0.195227 0.372605 Pb\n0.834465 0.780869 0.023735 Pb\n0.165097 0.695522 0.703713 Pb\n0.371633 0.208043 0.542881 Pb\n0.128367 0.708043 0.042881 Pb\n0.334903 0.195522 0.203713 Pb\n0.860294 0.804773 0.627395 Pb\n0.834903 0.304478 0.296287 Pb\n0.203928 0.190144 0.764611 Pb\n0.665535 0.280869 0.523735 Pb\n0.266688 0.405130 0.376369 I\n0.233312 0.905130 0.876369 I\n0.733312 0.594870 0.623631 I\n0.772582 0.520965 0.133839 I\n0.272582 0.979035 0.366161 I\n0.727418 0.020965 0.633839 I\n0.766688 0.094870 0.123631 I\n0.227418 0.479035 0.866161 I\n",
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