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{
"id": "mp-651231",
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"structure_string": "Te8 Ru16 C44 O44\n1.0\n6.990378 0.000000 0.000000\n0.000000 16.510067 0.000000\n0.000000 0.000000 18.164508\nTe Ru C O\n8 16 44 44\ndirect\n0.995087 0.292108 0.735488 Te\n0.504913 0.292108 0.235488 Te\n0.004913 0.707892 0.264512 Te\n0.504913 0.207892 0.735488 Te\n0.495087 0.792108 0.264512 Te\n0.495087 0.707892 0.764512 Te\n0.004913 0.792108 0.764512 Te\n0.995087 0.207892 0.235488 Te\n0.173372 0.669532 0.849436 Ru\n0.671063 0.334823 0.811096 Ru\n0.173372 0.830468 0.349436 Ru\n0.328937 0.834823 0.688904 Ru\n0.826628 0.330468 0.150564 Ru\n0.328937 0.665177 0.188904 Ru\n0.828937 0.334823 0.311096 Ru\n0.826628 0.169532 0.650564 Ru\n0.673372 0.330468 0.650564 Ru\n0.171063 0.834823 0.188904 Ru\n0.326628 0.830468 0.849436 Ru\n0.828937 0.165177 0.811096 Ru\n0.171063 0.665177 0.688904 Ru\n0.673372 0.169532 0.150564 Ru\n0.671063 0.165177 0.311096 Ru\n0.326628 0.669532 0.349436 Ru\n0.560211 0.860704 0.893411 C\n0.088410 0.929658 0.241127 C\n0.439789 0.139296 0.106589 C\n0.411590 0.570342 0.241127 C\n0.205521 0.919078 0.895154 C\n0.705521 0.080922 0.604846 C\n0.173337 0.887091 0.617691 C\n0.467895 0.169079 0.380144 C\n0.826663 0.387091 0.882309 C\n0.750000 0.250000 0.067931 C\n0.911590 0.070342 0.758873 C\n0.060211 0.139296 0.606589 C\n0.939789 0.639296 0.893411 C\n0.588410 0.429658 0.758873 C\n0.205521 0.580922 0.395154 C\n0.326663 0.612909 0.617691 C\n0.673337 0.387091 0.382309 C\n0.032105 0.169079 0.880144 C\n0.088410 0.570342 0.741127 C\n0.294479 0.919078 0.395154 C\n0.560211 0.639296 0.393411 C\n0.532105 0.830921 0.619856 C\n0.826663 0.112909 0.382309 C\n0.939789 0.860704 0.393411 C\n0.032105 0.330921 0.380144 C\n0.173337 0.612909 0.117691 C\n0.467895 0.330921 0.880144 C\n0.588410 0.070342 0.258873 C\n0.750000 0.250000 0.567931 C\n0.294479 0.580922 0.895154 C\n0.794479 0.419078 0.604846 C\n0.673337 0.112909 0.882309 C\n0.411590 0.929658 0.741127 C\n0.326663 0.887091 0.117691 C\n0.911590 0.429658 0.258873 C\n0.967895 0.669079 0.619856 C\n0.250000 0.750000 0.432069 C\n0.250000 0.750000 0.932069 C\n0.705521 0.419078 0.104846 C\n0.794479 0.080922 0.104846 C\n0.967895 0.830921 0.119856 C\n0.439789 0.360704 0.606589 C\n0.060211 0.360704 0.106589 C\n0.532105 0.669079 0.119856 C\n0.131617 0.973831 0.923540 O\n0.250000 0.750000 0.497282 O\n0.421758 0.919382 0.074410 O\n0.750000 0.250000 0.002718 O\n0.295468 0.378972 0.579415 O\n0.652233 0.828512 0.575935 O\n0.204532 0.378972 0.079415 O\n0.473457 0.505322 0.251168 O\n0.526543 0.005322 0.248832 O\n0.152233 0.328512 0.424065 O\n0.250000 0.750000 0.997282 O\n0.578242 0.419382 0.425590 O\n0.868383 0.473831 0.576460 O\n0.078242 0.580618 0.074410 O\n0.795468 0.878972 0.420585 O\n0.921758 0.419382 0.925590 O\n0.750000 0.250000 0.502718 O\n0.704532 0.878972 0.920585 O\n0.578242 0.080618 0.925590 O\n0.368383 0.526169 0.923540 O\n0.973457 0.005322 0.748832 O\n0.131617 0.526169 0.423540 O\n0.526543 0.494678 0.748832 O\n0.347767 0.328512 0.924065 O\n0.631617 0.026169 0.576460 O\n0.295468 0.121028 0.079415 O\n0.847767 0.671488 0.575935 O\n0.631617 0.473831 0.076460 O\n0.868383 0.026169 0.076460 O\n0.368383 0.973831 0.423540 O\n0.847767 0.828512 0.075935 O\n0.421758 0.580618 0.574410 O\n0.704532 0.621028 0.420585 O\n0.795468 0.621028 0.920585 O\n0.973457 0.494678 0.248832 O\n0.473457 0.994678 0.751168 O\n0.078242 0.919382 0.574410 O\n0.347767 0.171488 0.424065 O\n0.026543 0.505322 0.751168 O\n0.026543 0.994678 0.251168 O\n0.152233 0.171488 0.924065 O\n0.921758 0.080618 0.425590 O\n0.204532 0.121028 0.579415 O\n0.652233 0.671488 0.075935 O\n",
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"formula_full": "Te8 Ru16 C44 O44",
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"energy": -903.84223508,
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{
"id": "mp-1233210",
"created_at": "2022-09-04T14:39:06.644807Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
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"formula_full": "Mg1 Fe7 Ni6 O16",
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"energy": -217.8876002,
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"spacegroup": 1
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{
"id": "mp-1517190",
"created_at": "2022-09-04T14:39:06.631256Z",
"structure_string": "Eu2 Y1 Sb1 O6\n1.0\n-0.000000 -4.193838 -4.193838\n4.193838 0.000000 -4.193838\n4.193838 -4.193838 -0.000000\nEu Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762818 0.237182 0.237182 O\n0.237182 0.762818 0.762818 O\n0.762818 0.237182 0.762818 O\n0.237182 0.762818 0.237182 O\n0.762818 0.762818 0.237182 O\n0.237182 0.237182 0.762818 O\n",
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"formula_full": "Eu2 Y1 Sb1 O6",
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{
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"created_at": "2022-09-04T14:39:06.815519Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.198991 0.000000 0.000000\n-1.966875 7.097018 0.000000\n-1.724824 -2.875271 9.630246\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.351937 0.128903 0.279266 Li\n0.648063 0.871097 0.720734 Li\n0.744578 0.743201 0.248848 V\n0.255422 0.256799 0.751152 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.613764 0.286047 0.063029 P\n0.888858 0.207513 0.437384 P\n0.111142 0.792487 0.562616 P\n0.386236 0.713953 0.936971 P\n0.148754 0.794992 0.142304 H\n0.329991 0.682738 0.345508 H\n0.670009 0.317262 0.654492 H\n0.851246 0.205008 0.857696 H\n0.790669 0.157429 0.088018 O\n0.344771 0.219164 0.108408 O\n0.439468 0.715962 0.093434 O\n0.777369 0.502432 0.152984 O\n0.709536 0.998939 0.342052 O\n0.034842 0.881296 0.162520 O\n0.163832 0.269306 0.396920 O\n0.481010 0.625189 0.343777 O\n0.711997 0.339547 0.411728 O\n0.063052 0.789359 0.406143 O\n0.936948 0.210641 0.593857 O\n0.288003 0.660453 0.588272 O\n0.518990 0.374811 0.656223 O\n0.836168 0.730694 0.603080 O\n0.965158 0.118704 0.837480 O\n0.290464 0.001061 0.657948 O\n0.222631 0.497568 0.847016 O\n0.560532 0.284038 0.906566 O\n0.655229 0.780836 0.891592 O\n0.209331 0.842571 0.911982 O\n",
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{
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"structure_string": "Tl4 Cu2 H24 S4 O28\n1.0\n12.508983 0.000000 0.000000\n0.000000 6.299402 0.000000\n0.000000 2.344853 8.991858\nTl Cu H S O\n4 2 24 4 28\ndirect\n0.354151 0.655933 0.125352 Tl\n0.854151 0.344067 0.374648 Tl\n0.645849 0.344067 0.874648 Tl\n0.145849 0.655933 0.625352 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.641487 0.696031 0.532482 H\n0.141487 0.303969 0.967518 H\n0.358513 0.303969 0.467518 H\n0.858513 0.696031 0.032482 H\n0.563492 0.678317 0.399401 H\n0.063492 0.321683 0.100599 H\n0.393521 0.078756 0.201039 H\n0.893521 0.921244 0.298961 H\n0.606479 0.921244 0.798961 H\n0.106479 0.078756 0.701039 H\n0.379140 0.916210 0.731966 H\n0.879140 0.083790 0.768034 H\n0.620860 0.083790 0.268034 H\n0.120860 0.916210 0.231966 H\n0.410835 0.684072 0.697259 H\n0.910835 0.315928 0.802741 H\n0.589165 0.315928 0.302741 H\n0.089165 0.684072 0.197259 H\n0.804177 0.997900 0.176685 H\n0.304177 0.002100 0.323315 H\n0.936508 0.678317 0.899401 H\n0.436508 0.321683 0.600599 H\n0.695823 0.997900 0.676685 H\n0.195823 0.002100 0.823315 H\n0.860450 0.729220 0.611868 S\n0.360450 0.270780 0.888132 S\n0.139550 0.270780 0.388132 S\n0.639550 0.729220 0.111868 S\n0.607956 0.159232 0.348760 O\n0.892044 0.159232 0.848760 O\n0.122132 0.969163 0.796175 O\n0.622132 0.030837 0.703825 O\n0.877868 0.030837 0.203825 O\n0.377868 0.969163 0.296175 O\n0.934501 0.716802 0.997683 O\n0.107956 0.840768 0.151240 O\n0.065499 0.283198 0.002317 O\n0.565499 0.716802 0.497683 O\n0.332448 0.052104 0.861500 O\n0.832448 0.947896 0.638500 O\n0.667552 0.947896 0.138500 O\n0.167552 0.052104 0.361500 O\n0.425918 0.400247 0.759224 O\n0.925918 0.599753 0.740776 O\n0.574082 0.599753 0.240776 O\n0.074082 0.400247 0.259224 O\n0.425314 0.241681 0.025647 O\n0.925314 0.758319 0.474353 O\n0.574686 0.758319 0.974353 O\n0.074686 0.241681 0.525647 O\n0.434501 0.283198 0.502317 O\n0.760680 0.604284 0.601114 O\n0.739320 0.604284 0.101114 O\n0.239320 0.395716 0.398886 O\n0.392044 0.840768 0.651240 O\n0.260680 0.395716 0.898886 O\n",
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{
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"structure_string": "La1 Mg14 B1 O16\n1.0\n8.751829 0.000000 -0.000000\n0.000000 8.793049 0.000000\n0.000000 0.000000 4.382590\nLa Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 La\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.274009 0.500000 Mg\n-0.000000 0.725991 0.500000 Mg\n0.500000 0.255184 0.500000 Mg\n0.500000 0.744816 0.500000 Mg\n0.267411 -0.000000 0.500000 Mg\n0.248048 0.500000 0.500000 Mg\n0.732589 -0.000000 0.500000 Mg\n0.751952 0.500000 0.500000 Mg\n0.256141 0.264919 0.000000 Mg\n0.256141 0.735081 -0.000000 Mg\n0.743859 0.264919 0.000000 Mg\n0.743859 0.735081 -0.000000 Mg\n-0.000000 0.500000 0.000000 B\n0.270384 -0.000000 0.000000 O\n0.271146 0.500000 0.000000 O\n0.729616 -0.000000 -0.000000 O\n0.728854 0.500000 -0.000000 O\n0.248562 0.249294 0.500000 O\n0.248562 0.750706 0.500000 O\n0.751438 0.249294 0.500000 O\n0.751438 0.750706 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.259763 0.000000 O\n-0.000000 0.740237 -0.000000 O\n0.500000 0.249959 0.000000 O\n0.500000 0.750041 -0.000000 O\n",
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{
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"spacegroup": 187
}
]
}