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{
"id": "mp-530331",
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"structure_string": "Al36 Sn6 Te60\n1.0\n14.709771 -0.000000 0.000000\n-7.354885 12.739035 0.000000\n0.000000 0.000000 18.187054\nAl Sn Te\n36 6 60\ndirect\n0.990600 0.917683 0.919397 Al\n0.072919 0.082317 0.747270 Al\n0.009400 0.927081 0.413937 Al\n0.082317 0.072919 0.252730 Al\n0.141415 0.922588 0.596673 Al\n0.257953 0.810792 0.074113 Al\n0.116841 0.523370 0.933252 Al\n0.255992 0.677971 0.250262 Al\n0.254862 0.658948 0.748137 Al\n0.406529 0.883159 0.599919 Al\n0.189208 0.447161 0.407446 Al\n0.077412 0.218827 0.930006 Al\n0.404086 0.745138 0.414803 Al\n0.322029 0.578021 0.583596 Al\n0.341052 0.595914 0.081470 Al\n0.421979 0.744008 0.916929 Al\n0.218827 0.077412 0.069994 Al\n0.476630 0.593471 0.266585 Al\n0.552839 0.742047 0.740780 Al\n0.447161 0.189208 0.592554 Al\n0.781173 0.858585 0.263339 Al\n0.593471 0.476630 0.733415 Al\n0.578021 0.322029 0.416404 Al\n0.595914 0.341052 0.918530 Al\n0.523370 0.116841 0.066748 Al\n0.742047 0.552839 0.259220 Al\n0.858585 0.781173 0.736661 Al\n0.658948 0.254862 0.251863 Al\n0.744008 0.421979 0.083071 Al\n0.745138 0.404086 0.585197 Al\n0.677971 0.255992 0.749738 Al\n0.883159 0.406529 0.400081 Al\n0.810792 0.257953 0.925887 Al\n0.922588 0.141415 0.403327 Al\n0.927081 0.009400 0.586063 Al\n0.917683 0.990600 0.080603 Al\n0.087875 0.741268 0.842773 Sn\n0.258732 0.346607 0.176106 Sn\n0.653393 0.912125 0.509440 Sn\n0.346607 0.258732 0.823894 Sn\n0.912125 0.653393 0.490560 Sn\n0.741268 0.087875 0.157227 Sn\n0.156610 0.000000 0.833333 Te\n0.033968 0.898871 0.061053 Te\n0.249264 0.249264 -0.000000 Te\n0.000000 0.750736 0.666667 Te\n0.146005 0.872314 0.457875 Te\n0.086314 0.664183 0.003929 Te\n0.063316 0.523397 0.794114 Te\n0.214220 0.822654 0.210758 Te\n0.331301 0.999336 0.005680 Te\n0.000664 0.331965 0.339013 Te\n0.196929 0.632159 0.392834 Te\n0.231914 0.697614 0.606332 Te\n0.172667 0.511826 0.164134 Te\n1.000000 0.156610 0.166667 Te\n0.339159 0.827333 0.830801 Te\n0.177346 0.391565 0.544092 Te\n0.460081 0.936684 0.460781 Te\n0.127686 0.273691 0.791208 Te\n0.435230 0.803071 0.059501 Te\n0.101129 0.135098 0.394385 Te\n0.302386 0.534300 0.939665 Te\n0.465700 0.768086 0.272998 Te\n0.135098 0.101129 0.605614 Te\n0.367841 0.564770 0.726168 Te\n0.577869 0.913686 0.670596 Te\n0.335817 0.422131 0.337262 Te\n0.488174 0.660841 0.497468 Te\n0.476603 0.539919 0.127447 Te\n0.273691 0.127686 0.208792 Te\n0.608435 0.785780 0.877425 Te\n0.422131 0.335817 0.662738 Te\n0.726309 0.853995 0.124541 Te\n0.539919 0.476603 0.872553 Te\n0.391565 0.177346 0.455908 Te\n0.331965 0.000664 0.660987 Te\n0.668035 0.668699 0.672347 Te\n0.668699 0.668035 0.327653 Te\n0.564770 0.367841 0.273832 Te\n0.864902 0.966032 0.727719 Te\n0.534300 0.302386 0.060336 Te\n0.660841 0.488174 0.502532 Te\n0.511826 0.172667 0.835866 Te\n0.785780 0.608435 0.122575 Te\n0.523397 0.063316 0.205886 Te\n0.853995 0.726309 0.875459 Te\n0.632159 0.196929 0.607166 Te\n0.966032 0.864902 0.272280 Te\n0.768086 0.465700 0.727002 Te\n0.697614 0.231914 0.393668 Te\n0.803071 0.435230 0.940499 Te\n0.664183 0.086314 0.996071 Te\n0.913686 0.577869 0.329404 Te\n0.827333 0.339159 0.169199 Te\n0.936684 0.460081 0.539219 Te\n0.822654 0.214220 0.789242 Te\n0.750736 1.000000 0.333333 Te\n0.872314 0.146005 0.542125 Te\n0.999336 0.331301 0.994320 Te\n0.898871 0.033968 0.938948 Te\n0.843390 0.843390 0.500000 Te\n",
"nsites": 102,
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"elements": [
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],
"chemical_system": "Al-Sn-Te",
"density": 4.550638750992873,
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"volume": 3408.0409057485153,
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"formula_full": "Al36 Sn6 Te60",
"formula_reduced": "Al6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -418.34869156,
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"updated_at": "2021-11-28T01:38:09.238000Z",
"spacegroup": 152
},
{
"id": "mp-1218712",
"created_at": "2022-09-04T14:47:25.480864Z",
"structure_string": "Sr12 Ca2 Y4 Ga6 Cu12 O42\n1.0\n2.757631 11.885383 0.000000\n-2.757631 11.885383 0.000000\n0.000000 3.675765 15.751851\nSr Ca Y Ga Cu O\n12 2 4 6 12 42\ndirect\n0.166341 0.636351 0.283865 Sr\n0.166461 0.636415 0.616764 Sr\n0.164934 0.635428 0.950570 Sr\n0.833539 0.363592 0.384789 Sr\n0.833647 0.363676 0.717741 Sr\n0.835041 0.364533 0.050710 Sr\n0.363676 0.833647 0.217741 Sr\n0.364533 0.835041 0.550710 Sr\n0.363592 0.833539 0.884789 Sr\n0.635428 0.164934 0.450570 Sr\n0.636351 0.166341 0.783865 Sr\n0.636415 0.166461 0.116764 Sr\n0.999971 0.500098 0.999933 Ca\n0.500098 0.999971 0.499933 Ca\n0.999899 0.500063 0.665754 Y\n0.999866 0.500047 0.334281 Y\n0.500063 0.999899 0.165754 Y\n0.500047 0.999866 0.834281 Y\n0.180665 0.819327 0.097497 Ga\n0.180901 0.818923 0.764395 Ga\n0.180793 0.819188 0.430999 Ga\n0.819188 0.180793 0.930999 Ga\n0.819327 0.180665 0.597497 Ga\n0.818923 0.180901 0.264395 Ga\n0.072156 0.573545 0.475626 Cu\n0.072484 0.573393 0.809472 Cu\n0.072474 0.573447 0.141724 Cu\n0.927605 0.426717 0.190376 Cu\n0.927562 0.426379 0.524234 Cu\n0.927582 0.426630 0.858031 Cu\n0.426630 0.927582 0.358030 Cu\n0.426717 0.927605 0.690376 Cu\n0.426379 0.927562 0.024234 Cu\n0.573393 0.072484 0.309472 Cu\n0.573447 0.072474 0.641724 Cu\n0.573545 0.072156 0.975625 Cu\n0.308180 0.318561 0.564080 O\n0.316412 0.310155 0.894013 O\n0.310341 0.311757 0.229861 O\n0.690267 0.687983 0.270391 O\n0.692028 0.681283 0.606335 O\n0.683070 0.690445 0.936299 O\n0.681283 0.692028 0.106335 O\n0.690445 0.683070 0.436299 O\n0.687983 0.690267 0.770391 O\n0.310155 0.316412 0.394013 O\n0.311757 0.310341 0.729861 O\n0.318561 0.308180 0.064080 O\n0.631482 0.220736 0.267623 O\n0.631909 0.220356 0.601189 O\n0.630523 0.222451 0.934385 O\n0.368080 0.779617 0.385027 O\n0.368213 0.779290 0.718717 O\n0.369340 0.777744 0.051988 O\n0.779290 0.368213 0.218717 O\n0.777744 0.369340 0.551988 O\n0.779617 0.368080 0.885027 O\n0.222451 0.630523 0.434385 O\n0.220736 0.631482 0.767623 O\n0.220356 0.631909 0.101189 O\n0.822229 0.812026 0.391961 O\n0.814481 0.814191 0.728598 O\n0.811309 0.823041 0.063089 O\n0.188921 0.176849 0.107924 O\n0.177004 0.188782 0.436842 O\n0.186216 0.185340 0.771264 O\n0.185340 0.186216 0.271264 O\n0.176849 0.188921 0.607924 O\n0.188782 0.177004 0.936842 O\n0.823041 0.811309 0.563089 O\n0.812026 0.822229 0.891961 O\n0.814191 0.814481 0.228598 O\n0.865704 0.133144 0.381795 O\n0.867047 0.132904 0.714767 O\n0.866653 0.134267 0.048092 O\n0.132904 0.867047 0.214767 O\n0.134267 0.866653 0.548092 O\n0.133144 0.865704 0.881795 O\n",
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"elements": [
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],
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"formula_full": "Sr12 Ca2 Y4 Ga6 Cu12 O42",
"formula_reduced": "Sr6CaY2Ga3(Cu2O7)3",
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"spacegroup": 9
},
{
"id": "mp-1095847",
"created_at": "2022-09-04T14:47:25.779520Z",
"structure_string": "Be1 Co2 P1\n1.0\n-4.214202 4.286336 5.966350\n4.214202 -4.286336 5.966350\n4.214202 4.286336 -5.966350\nBe Co P\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.740531 0.000000 0.740531 Co\n0.259469 0.000000 0.259469 Co\n0.500000 0.000000 0.500000 P\n",
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{
"id": "mp-649747",
"created_at": "2022-09-04T14:47:25.482293Z",
"structure_string": "K44 Sb22 F110\n1.0\n6.605888 0.000000 0.000000\n0.000000 17.528174 0.000000\n0.000000 5.637431 28.540018\nK Sb F\n44 22 110\ndirect\n0.761112 0.648589 0.626011 K\n0.754840 0.587911 0.477340 K\n0.754463 0.744973 0.932853 K\n0.255916 0.499893 0.249820 K\n0.258328 0.451389 0.106588 K\n0.742962 0.225308 0.569103 K\n0.752799 0.738179 0.355578 K\n0.208746 0.951201 0.866367 K\n0.736865 0.676292 0.206808 K\n0.770641 0.952743 0.388222 K\n0.240725 0.590030 0.977727 K\n0.767261 0.842783 0.083054 K\n0.254296 0.533369 0.828155 K\n0.708746 0.048799 0.133633 K\n0.754296 0.466631 0.171845 K\n0.242962 0.774692 0.430897 K\n0.247262 0.813839 0.993160 K\n0.246277 0.712917 0.290591 K\n0.254463 0.255027 0.067147 K\n0.770394 0.010411 0.535195 K\n0.768374 0.313945 0.296880 K\n0.238354 0.137240 0.340937 K\n0.741051 0.100185 0.264615 K\n0.746277 0.287083 0.709409 K\n0.268374 0.686055 0.703120 K\n0.246950 0.073254 0.177646 K\n0.236865 0.323708 0.793192 K\n0.267261 0.157217 0.916946 K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 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F\n0.221542 0.120282 0.829122 F\n0.553770 0.349880 0.116132 F\n0.486116 0.033815 0.795555 F\n0.285655 0.671911 0.198757 F\n0.396832 0.962784 0.105488 F\n0.968738 0.791567 0.736199 F\n0.213186 0.937177 0.383381 F\n0.480269 0.918129 0.574718 F\n0.957538 0.343894 0.602470 F\n0.975780 0.799103 0.234146 F\n0.531889 0.251796 0.866255 F\n0.014324 0.036726 0.084654 F\n0.511123 0.600226 0.292267 F\n0.057067 0.016512 0.783195 F\n0.529933 0.714160 0.498741 F\n0.475990 0.827544 0.853711 F\n",
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"formula_full": "K44 Sb22 F110",
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},
{
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