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{
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{
"id": "mp-1216179",
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"structure_string": "Y1 Fe10 Si2\n1.0\n0.000000 0.000000 4.751592\n-4.151133 4.179752 2.375797\n-4.151133 -4.179752 -2.375797\nY Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.638435 0.361565 0.638435 Fe\n0.361565 0.638435 0.361565 Fe\n0.000000 0.354883 0.354883 Fe\n0.000000 0.645117 0.645117 Fe\n0.500000 0.789749 0.789749 Fe\n0.500000 0.210251 0.210251 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.735616 0.764384 0.235616 Si\n0.264384 0.235616 0.764384 Si\n",
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{
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},
{
"id": "mp-1074050",
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"structure_string": "Mg18 Si10\n1.0\n-6.931469 0.000000 0.000000\n3.422489 7.130683 0.000000\n-0.610100 -1.314340 -11.289091\nMg Si\n18 10\ndirect\n0.619493 0.883108 0.700772 Mg\n0.282573 0.895084 0.511548 Mg\n0.780038 0.223422 0.577536 Mg\n0.055354 0.416515 0.379229 Mg\n0.292133 0.271449 0.572827 Mg\n0.527821 0.649768 0.456657 Mg\n0.329985 0.997137 0.143131 Mg\n0.743313 0.100172 0.952953 Mg\n0.130627 0.505544 0.063513 Mg\n0.244934 0.840643 0.877570 Mg\n0.629033 0.794586 0.093106 Mg\n0.686823 0.460327 0.004472 Mg\n0.688195 0.012968 0.337013 Mg\n0.843195 0.630523 0.625409 Mg\n0.909218 0.718897 0.280193 Mg\n0.948148 0.415419 0.807777 Mg\n0.419923 0.414069 0.219360 Mg\n0.415281 0.505911 0.820951 Mg\n0.005239 0.132427 0.166860 Si\n0.913847 0.947102 0.504953 Si\n0.074236 0.084379 0.790616 Si\n0.241671 0.204332 0.988485 Si\n0.315145 0.723586 0.276007 Si\n0.493606 0.176386 0.763058 Si\n0.743503 0.287835 0.188086 Si\n0.819197 0.779185 0.863973 Si\n0.213200 0.578974 0.628858 Si\n0.634216 0.350278 0.404825 Si\n",
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"elements": [
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"formula_full": "Mg18 Si10",
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"spacegroup": 1
},
{
"id": "mp-1197337",
"created_at": "2022-09-04T14:43:12.425840Z",
"structure_string": "Mo16 H56 N8 O68\n1.0\n10.653124 0.000000 0.000000\n0.000000 8.052706 0.000000\n-8.409160 0.000000 18.253278\nMo H N O\n16 56 8 68\ndirect\n0.923976 0.459029 0.846431 Mo\n0.923976 0.040971 0.346431 Mo\n0.076024 0.540971 0.153569 Mo\n0.076024 0.959029 0.653569 Mo\n0.655863 0.417409 0.888606 Mo\n0.655863 0.082591 0.388606 Mo\n0.344137 0.582591 0.111394 Mo\n0.344137 0.917409 0.611394 Mo\n0.714916 0.328078 0.059366 Mo\n0.714916 0.171922 0.559366 Mo\n0.285084 0.671922 0.940634 Mo\n0.285084 0.828078 0.440634 Mo\n0.989475 0.282395 0.014283 Mo\n0.989475 0.217605 0.514283 Mo\n0.010525 0.717605 0.985717 Mo\n0.010525 0.782395 0.485717 Mo\n0.876338 0.157277 0.183798 H\n0.876338 0.342723 0.683798 H\n0.123662 0.842723 0.816202 H\n0.123662 0.657277 0.316202 H\n0.780630 0.018885 0.125232 H\n0.780630 0.481115 0.625232 H\n0.219370 0.981115 0.874768 H\n0.219370 0.518885 0.374768 H\n0.397771 0.898222 0.768382 H\n0.397771 0.601778 0.268382 H\n0.602229 0.101778 0.231618 H\n0.602229 0.398222 0.731618 H\n0.456142 0.064496 0.811019 H\n0.456142 0.435504 0.311019 H\n0.543858 0.935504 0.188981 H\n0.543858 0.564496 0.688981 H\n0.202249 0.245927 0.857069 H\n0.202249 0.254073 0.357069 H\n0.797751 0.754073 0.142931 H\n0.797751 0.745927 0.642931 H\n0.361499 0.206702 0.884314 H\n0.361499 0.293298 0.384314 H\n0.638501 0.793298 0.115686 H\n0.638501 0.706702 0.615686 H\n0.412449 0.052390 0.028851 H\n0.412449 0.447610 0.528851 H\n0.587551 0.947610 0.971149 H\n0.587551 0.552390 0.471149 H\n0.263988 0.028068 0.037490 H\n0.263988 0.471932 0.537490 H\n0.736012 0.971932 0.962510 H\n0.736012 0.528068 0.462510 H\n0.388885 0.156304 0.094840 H\n0.388885 0.343696 0.594840 H\n0.611115 0.843696 0.905160 H\n0.611115 0.656304 0.405160 H\n0.299292 0.206729 0.004073 H\n0.299292 0.293271 0.504073 H\n0.700708 0.793271 0.995927 H\n0.700708 0.706729 0.495927 H\n0.630330 0.956297 0.784215 H\n0.630330 0.543703 0.284215 H\n0.369670 0.043703 0.215785 H\n0.369670 0.456297 0.715785 H\n0.749752 0.107366 0.802510 H\n0.749752 0.392634 0.302510 H\n0.250248 0.892634 0.197490 H\n0.250248 0.607366 0.697490 H\n0.698952 0.999683 0.723142 H\n0.698952 0.500317 0.223142 H\n0.301048 0.000317 0.276858 H\n0.301048 0.499683 0.776858 H\n0.797548 0.906215 0.804184 H\n0.797548 0.593785 0.304184 H\n0.202452 0.093785 0.195816 H\n0.202452 0.406215 0.695816 H\n0.340056 0.112429 0.041665 N\n0.340056 0.387571 0.541665 N\n0.659944 0.887571 0.958335 N\n0.659944 0.612429 0.458335 N\n0.719916 0.991006 0.778308 N\n0.719916 0.508994 0.278308 N\n0.280084 0.008994 0.221692 N\n0.280084 0.491006 0.721692 N\n0.061284 0.387940 0.809074 O\n0.061284 0.112060 0.309074 O\n0.938716 0.612060 0.190926 O\n0.938716 0.887940 0.690926 O\n0.933577 0.292657 0.774467 O\n0.933577 0.207343 0.274467 O\n0.066423 0.707343 0.225533 O\n0.066423 0.792657 0.725533 O\n0.839381 0.621586 0.789896 O\n0.839381 0.878414 0.289896 O\n0.160619 0.378414 0.210104 O\n0.160619 0.121586 0.710104 O\n0.750792 0.330134 0.830320 O\n0.750792 0.169866 0.330320 O\n0.249208 0.669866 0.169680 O\n0.249208 0.830134 0.669680 O\n0.029789 0.270199 0.935830 O\n0.029789 0.229801 0.435830 O\n0.970211 0.729801 0.064170 O\n0.970211 0.770199 0.564170 O\n0.595568 0.604585 0.844205 O\n0.595568 0.895415 0.344205 O\n0.404432 0.395415 0.155795 O\n0.404432 0.104585 0.655795 O\n0.513168 0.282065 0.855532 O\n0.513168 0.217935 0.355532 O\n0.486832 0.717935 0.144468 O\n0.486832 0.782065 0.644468 O\n0.656416 0.488920 0.982668 O\n0.656416 0.011080 0.482668 O\n0.343584 0.511080 0.017332 O\n0.343584 0.988920 0.517332 O\n0.799045 0.226306 0.973305 O\n0.799045 0.273694 0.473305 O\n0.200955 0.773694 0.026695 O\n0.200955 0.726306 0.526695 O\n0.585345 0.177307 0.021215 O\n0.585345 0.322693 0.521215 O\n0.414655 0.822693 0.978785 O\n0.414655 0.677307 0.478785 O\n0.685671 0.429923 0.127595 O\n0.685671 0.070077 0.627595 O\n0.314329 0.570077 0.872405 O\n0.314329 0.929923 0.372405 O\n0.832248 0.127889 0.130461 O\n0.832248 0.372111 0.630461 O\n0.167752 0.872111 0.869539 O\n0.167752 0.627889 0.369539 O\n0.918569 0.399149 0.086750 O\n0.918569 0.100851 0.586750 O\n0.081431 0.600851 0.913250 O\n0.081431 0.899149 0.413250 O\n0.079284 0.119370 0.070029 O\n0.079284 0.380630 0.570029 O\n0.920716 0.880630 0.929971 O\n0.920716 0.619370 0.429971 O\n0.121408 0.472059 0.064301 O\n0.121408 0.027941 0.564301 O\n0.878592 0.527941 0.935699 O\n0.878592 0.972059 0.435699 O\n0.479398 0.947397 0.807941 O\n0.479398 0.552603 0.307941 O\n0.520602 0.052603 0.192059 O\n0.520602 0.447397 0.692059 O\n0.276115 0.166424 0.886006 O\n0.276115 0.333576 0.386006 O\n0.723885 0.833576 0.113994 O\n0.723885 0.666424 0.613994 O\n",
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"volume": 1565.8843869190428,
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"formula_full": "Mo16 H56 N8 O68",
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"energy": -968.87333609,
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{
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"structure_string": "Sr4 La4 Mn4 Fe4 O24\n1.0\n11.069629 0.000000 0.000000\n0.000000 5.534504 0.000000\n0.000000 0.061017 7.843016\nSr La Mn Fe O\n4 4 4 4 24\ndirect\n0.379012 0.750000 0.500000 Sr\n0.618779 0.250000 0.000000 Sr\n0.381221 0.750000 0.000000 Sr\n0.620988 0.250000 0.500000 Sr\n0.873483 0.750000 0.500000 La\n0.131285 0.250000 0.000000 La\n0.868715 0.750000 0.000000 La\n0.126517 0.250000 0.500000 La\n0.376634 0.252337 0.750880 Mn\n0.623366 0.747663 0.249120 Mn\n0.376634 0.247663 0.249120 Mn\n0.623366 0.752337 0.750880 Mn\n0.872558 0.247992 0.749183 Fe\n0.127442 0.752008 0.250817 Fe\n0.872558 0.252008 0.250817 Fe\n0.127442 0.747992 0.749183 Fe\n0.508861 0.017109 0.266934 O\n0.385613 0.250000 0.000000 O\n0.508861 0.482891 0.733066 O\n0.762086 0.530539 0.768074 O\n0.491139 0.517109 0.266934 O\n0.649506 0.750000 0.500000 O\n0.614387 0.750000 0.000000 O\n0.762086 0.969461 0.231926 O\n0.491139 0.982891 0.733066 O\n0.011866 0.027707 0.274140 O\n0.743252 0.005883 0.771010 O\n0.899722 0.250000 0.000000 O\n0.856637 0.250000 0.500000 O\n0.011866 0.472293 0.725860 O\n0.743252 0.494117 0.228990 O\n0.256748 0.505883 0.771010 O\n0.988134 0.527707 0.274140 O\n0.143363 0.750000 0.500000 O\n0.100278 0.750000 0.000000 O\n0.256748 0.994117 0.228990 O\n0.988134 0.972293 0.725860 O\n0.237914 0.030539 0.768074 O\n0.350494 0.250000 0.500000 O\n0.237914 0.469461 0.231926 O\n",
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"formula_full": "Sr4 La4 Mn4 Fe4 O24",
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{
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"structure_string": "Cs2 In2 Ag2 F12\n1.0\n-3.901260 4.057432 5.783999\n3.901260 -4.057432 5.783999\n3.901260 4.057432 -5.783999\nCs In Ag F\n2 2 2 12\ndirect\n0.373329 0.623329 0.750000 Cs\n0.626671 0.376671 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.310156 0.060156 0.250000 F\n0.940613 0.690613 0.250000 F\n0.342936 0.682323 0.264013 F\n0.918310 0.078923 0.235987 F\n0.342936 0.078923 0.660613 F\n0.918310 0.682323 0.839387 F\n0.689844 0.939844 0.750000 F\n0.059387 0.309387 0.750000 F\n0.657064 0.317677 0.735987 F\n0.081690 0.921077 0.764013 F\n0.657064 0.921077 0.339387 F\n0.081690 0.317677 0.160613 F\n",
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{
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"structure_string": "Ca1 Cu1 Si1\n1.0\n-2.060228 -3.569576 0.000000\n-4.121331 0.000503 0.000000\n0.000000 0.000000 -4.081012\nCa Cu Si\n1 1 1\ndirect\n0.999759 0.000033 0.000000 Ca\n0.666968 0.666183 0.500000 Cu\n0.333173 0.333784 0.500000 Si\n",
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{
"id": "mp-979946",
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"structure_string": "Dy1 Y1 Cu2\n1.0\n0.000000 3.474562 3.474562\n3.474562 0.000000 3.474562\n3.474562 3.474562 0.000000\nDy Y Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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