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{
"id": "mp-686208",
"created_at": "2022-09-04T14:39:45.707999Z",
"structure_string": "Li80 Si16 N48\n1.0\n8.170761 0.000000 0.000000\n-2.711363 7.733805 0.000000\n-2.617100 -3.817809 20.118530\nLi Si N\n80 16 48\ndirect\n0.058088 0.593475 0.920405 Li\n0.120505 0.091533 0.922324 Li\n0.334837 0.794476 0.922014 Li\n0.442615 0.712778 0.829002 Li\n0.407108 0.945386 0.586742 Li\n0.296948 0.576419 0.644010 Li\n0.376425 0.352125 0.906335 Li\n0.501365 0.966913 0.760457 Li\n0.600239 0.632445 0.925035 Li\n0.422066 0.159182 0.823914 Li\n0.731064 0.925845 0.846029 Li\n0.698073 0.119807 0.587409 Li\n0.766828 0.747167 0.753307 Li\n0.586656 0.281801 0.664463 Li\n0.647711 0.438834 0.839120 Li\n0.850916 0.107177 0.687766 Li\n0.772016 0.018202 0.480907 Li\n0.650079 0.903189 0.318098 Li\n0.744359 0.289538 0.253302 Li\n0.703678 0.684117 0.579229 Li\n0.826942 0.324144 0.422624 Li\n0.867458 0.843161 0.928118 Li\n0.080993 0.592652 0.431874 Li\n0.730821 0.240975 0.765443 Li\n0.816743 0.822278 0.401326 Li\n0.800287 0.348668 0.914494 Li\n0.800627 0.568406 0.663620 Li\n0.994449 0.000397 0.756780 Li\n0.908776 0.945145 0.584920 Li\n0.893513 0.655892 0.840313 Li\n0.750154 0.504921 0.495464 Li\n0.032253 0.251658 0.487182 Li\n0.027885 0.475553 0.259763 Li\n0.049596 0.832834 0.668805 Li\n0.949543 0.498311 0.746285 Li\n0.934714 0.180374 0.843640 Li\n0.963318 0.774002 0.493370 Li\n0.913262 0.629325 0.341058 Li\n0.066235 0.047301 0.404810 Li\n0.187545 0.445766 0.357088 Li\n0.106127 0.384074 0.158449 Li\n0.970039 0.236651 0.980889 Li\n0.033806 0.015722 0.243846 Li\n0.149625 0.641316 0.086283 Li\n0.137891 0.711342 0.579052 Li\n0.329353 0.334881 0.429252 Li\n0.224930 0.714599 0.734126 Li\n0.141169 0.887822 0.330432 Li\n0.090802 0.356066 0.680078 Li\n0.333740 0.045729 0.680916 Li\n0.086114 0.830861 0.157765 Li\n0.226085 0.975598 0.495392 Li\n0.237912 0.283984 0.252852 Li\n0.373075 0.597273 0.154226 Li\n0.375305 0.163469 0.334680 Li\n0.305989 0.830571 0.411018 Li\n0.228658 0.221632 0.747981 Li\n0.314205 0.097904 0.172110 Li\n0.235453 0.949218 0.001294 Li\n0.439855 0.410082 0.081722 Li\n0.518761 0.781092 0.011023 Li\n0.260568 0.520369 0.514152 Li\n0.402779 0.907519 0.094826 Li\n0.497032 0.042545 0.250617 Li\n0.662689 0.675433 0.089323 Li\n0.568747 0.060439 0.398222 Li\n0.473661 0.445739 0.591606 Li\n0.655425 0.392637 0.343801 Li\n0.429458 0.680724 0.343489 Li\n0.563446 0.302407 0.162699 Li\n0.454652 0.230634 0.993492 Li\n0.708640 0.485682 0.996472 Li\n0.616160 0.149947 0.070728 Li\n0.578538 0.574118 0.417074 Li\n0.602787 0.857050 0.180231 Li\n0.881888 0.380854 0.064839 Li\n0.975194 0.712127 0.007274 Li\n0.803796 0.765442 0.260033 Li\n0.761622 0.008676 0.006446 Li\n0.904481 0.901935 0.081834 Li\n0.579711 0.067179 0.914136 Si\n0.518467 0.225169 0.503594 Si\n0.481947 0.492159 0.737059 Si\n0.591038 0.831576 0.662925 Si\n0.933059 0.413964 0.579821 Si\n0.848026 0.563356 0.167485 Si\n0.925208 0.180840 0.330109 Si\n0.269857 0.750222 0.244473 Si\n0.173441 0.898559 0.831913 Si\n0.197584 0.183997 0.591009 Si\n0.172309 0.445449 0.828700 Si\n0.158096 0.167452 0.073547 Si\n0.263316 0.503814 0.994641 Si\n0.522729 0.509006 0.253058 Si\n0.511852 0.771115 0.500714 Si\n0.841693 0.114130 0.163405 Si\n0.340610 0.042689 0.903335 N\n0.139869 0.378872 0.910286 N\n0.388443 0.444682 0.812255 N\n0.584551 0.043048 0.673617 N\n0.689528 0.365081 0.574530 N\n0.489524 0.709681 0.726189 N\n0.591805 0.861523 0.919050 N\n0.457105 0.708884 0.582030 N\n0.691310 0.481350 0.746028 N\n0.723632 0.772220 0.498021 N\n0.699722 0.220554 0.986714 N\n0.817118 0.585937 0.920797 N\n0.806399 0.836960 0.667816 N\n0.658922 0.140847 0.843753 N\n0.022716 0.707510 0.236699 N\n0.920342 0.392819 0.337372 N\n0.831192 0.080921 0.393688 N\n0.979807 0.210283 0.582875 N\n0.967856 0.913529 0.839854 N\n0.799187 0.054385 0.244435 N\n0.235304 0.967071 0.758960 N\n0.015304 0.286714 0.765943 N\n0.066106 0.821410 0.414922 N\n0.064364 0.122709 0.153298 N\n0.042678 0.564388 0.653091 N\n0.164892 0.965274 0.591157 N\n0.165151 0.664796 0.829814 N\n0.140446 0.180065 0.332228 N\n0.995718 0.490647 0.509833 N\n0.015733 0.017207 0.007673 N\n0.306553 0.249307 0.521753 N\n0.169782 0.391452 0.063274 N\n0.301611 0.538965 0.242810 N\n0.245236 0.710220 0.005445 N\n0.561254 0.303110 0.431069 N\n0.357101 0.616572 0.436423 N\n0.369538 0.156035 0.083251 N\n0.487780 0.286490 0.251479 N\n0.385820 0.895449 0.317755 N\n0.508882 0.999324 0.500658 N\n0.335317 0.333782 0.665754 N\n0.331944 0.829349 0.174671 N\n0.476038 0.506830 0.000234 N\n0.629807 0.574200 0.180428 N\n0.894460 0.635905 0.094815 N\n0.686996 0.954299 0.100683 N\n0.653632 0.645482 0.324372 N\n0.837434 0.336854 0.164882 N\n",
"nsites": 144,
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"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.190394384744106,
"density_atomic": 0.11326885809699568,
"volume": 1271.3114833089276,
"volume_molar": 5.3166782654796885,
"formula_full": "Li80 Si16 N48",
"formula_reduced": "Li5SiN3",
"formula_anonymous": "AB3C5",
"energy": -768.0113609399999,
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"updated_at": "2021-11-28T01:34:42.178000Z",
"spacegroup": 1
},
{
"id": "mp-1210855",
"created_at": "2022-09-04T14:39:49.053937Z",
"structure_string": "Mg8 Cu2\n1.0\n-4.954422 -4.954422 0.000000\n-4.954422 0.000000 -4.954422\n0.000000 -4.954422 -4.954422\nMg Cu\n8 2\ndirect\n0.607438 0.607438 0.607438 Mg\n0.177685 0.607438 0.607438 Mg\n0.607438 0.177685 0.607438 Mg\n0.572315 0.142562 0.142562 Mg\n0.142562 0.142562 0.142562 Mg\n0.607438 0.607438 0.177685 Mg\n0.142562 0.572315 0.142562 Mg\n0.142562 0.142562 0.572315 Mg\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 10,
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"elements": [
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"volume": 243.22543125923113,
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"formula_full": "Mg8 Cu2",
"formula_reduced": "Mg4Cu",
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"spacegroup": 227
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{
"id": "mp-18651",
"created_at": "2022-09-04T14:39:49.067022Z",
"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n4.759025 -4.940887 0.000000\n4.759025 4.940887 0.000000\n-0.370672 0.000000 6.850057\nSr Dy Rh O\n6 2 2 12\ndirect\n0.881256 0.618744 0.250000 Sr\n0.618744 0.250000 0.881256 Sr\n0.250000 0.881256 0.618744 Sr\n0.118744 0.381256 0.750000 Sr\n0.750000 0.118744 0.381256 Sr\n0.381256 0.750000 0.118744 Sr\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.590462 0.792141 0.456369 O\n0.456369 0.590462 0.792141 O\n0.792141 0.456369 0.590462 O\n0.909538 0.043631 0.707859 O\n0.707859 0.909538 0.043631 O\n0.043631 0.707859 0.909538 O\n0.409538 0.207859 0.543631 O\n0.543631 0.409538 0.207859 O\n0.207859 0.543631 0.409538 O\n0.090462 0.956369 0.292141 O\n0.956369 0.292141 0.090462 O\n0.292141 0.090462 0.956369 O\n",
"nsites": 22,
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"elements": [
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],
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},
{
"id": "mp-10989",
"created_at": "2022-09-04T14:39:45.769475Z",
"structure_string": "K1 Yb1 Se2\n1.0\n7.811068 -2.139423 0.000000\n7.811068 2.139423 0.000000\n7.225088 0.000000 3.658964\nK Yb Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Yb\n0.735675 0.735675 0.735675 Se\n0.264325 0.264325 0.264325 Se\n",
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],
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},
{
"id": "mp-1214607",
"created_at": "2022-09-04T14:39:49.079813Z",
"structure_string": "C64 Cl80\n1.0\n10.065057 0.000000 0.000000\n-0.000000 16.686246 0.000000\n0.000000 0.000000 18.809136\nC Cl\n64 80\ndirect\n0.164235 0.034875 0.336269 C\n0.835765 0.965125 0.663731 C\n0.335765 0.965125 0.836269 C\n0.835765 0.534875 0.163731 C\n0.664235 0.034875 0.163731 C\n0.164235 0.465125 0.836269 C\n0.664235 0.465125 0.663731 C\n0.335765 0.534875 0.336269 C\n0.071420 0.141694 0.248669 C\n0.928580 0.858306 0.751331 C\n0.428580 0.858306 0.748669 C\n0.928580 0.641694 0.251331 C\n0.571420 0.141694 0.251331 C\n0.071420 0.358306 0.748669 C\n0.571420 0.358306 0.751331 C\n0.428580 0.641694 0.248669 C\n0.156661 0.054824 0.131411 C\n0.843339 0.945176 0.868589 C\n0.343339 0.945176 0.631411 C\n0.843339 0.554824 0.368589 C\n0.656661 0.054824 0.368589 C\n0.156661 0.445176 0.631411 C\n0.656661 0.445176 0.868589 C\n0.343339 0.554824 0.131411 C\n0.135808 0.138352 0.122610 C\n0.864192 0.861648 0.877390 C\n0.364192 0.861648 0.622610 C\n0.864192 0.638352 0.377390 C\n0.635808 0.138352 0.377390 C\n0.135808 0.361648 0.622610 C\n0.635808 0.361648 0.877390 C\n0.364192 0.638352 0.122610 C\n0.132628 0.066206 0.261120 C\n0.867372 0.933794 0.738880 C\n0.367372 0.933794 0.761120 C\n0.867372 0.566206 0.238880 C\n0.632628 0.066206 0.238880 C\n0.132628 0.433794 0.761120 C\n0.632628 0.433794 0.738880 C\n0.367372 0.566206 0.261120 C\n0.154286 0.019381 0.199407 C\n0.845714 0.980619 0.800593 C\n0.345714 0.980619 0.699407 C\n0.845714 0.519381 0.300593 C\n0.654286 0.019381 0.300593 C\n0.154286 0.480619 0.699407 C\n0.654286 0.480619 0.800593 C\n0.345714 0.519381 0.199407 C\n0.072243 0.176947 0.180464 C\n0.927757 0.823053 0.819536 C\n0.427757 0.823053 0.680464 C\n0.927757 0.676947 0.319536 C\n0.572243 0.176947 0.319536 C\n0.072243 0.323053 0.680464 C\n0.572243 0.323053 0.819536 C\n0.427757 0.676947 0.180464 C\n0.172219 0.181859 0.053144 C\n0.827781 0.818141 0.946856 C\n0.327781 0.818141 0.553144 C\n0.827781 0.681859 0.446856 C\n0.672219 0.181859 0.446856 C\n0.172219 0.318141 0.553144 C\n0.672219 0.318141 0.946856 C\n0.327781 0.681859 0.053144 C\n0.477394 0.482389 0.371076 Cl\n0.522606 0.517611 0.628924 Cl\n0.022606 0.517611 0.871076 Cl\n0.522606 0.982389 0.128924 Cl\n0.977394 0.482389 0.128924 Cl\n0.477394 0.017611 0.871076 Cl\n0.977394 0.017611 0.628924 Cl\n0.022606 0.982389 0.371076 Cl\n0.036573 0.323762 0.492106 Cl\n0.963427 0.676238 0.507894 Cl\n0.463427 0.676238 0.992106 Cl\n0.963427 0.823762 0.007894 Cl\n0.536573 0.323762 0.007894 Cl\n0.036573 0.176238 0.992106 Cl\n0.536573 0.176238 0.507894 Cl\n0.463427 0.823762 0.492106 Cl\n0.193421 0.469790 0.338289 Cl\n0.806579 0.530210 0.661711 Cl\n0.306579 0.530210 0.838289 Cl\n0.806579 0.969790 0.161711 Cl\n0.693421 0.469790 0.161711 Cl\n0.193421 0.030210 0.838289 Cl\n0.693421 0.030210 0.661711 Cl\n0.306579 0.969790 0.338289 Cl\n0.482225 0.263423 0.331209 Cl\n0.517775 0.736577 0.668791 Cl\n0.017775 0.736577 0.831209 Cl\n0.517775 0.763423 0.168791 Cl\n0.982225 0.263423 0.168791 Cl\n0.482225 0.236577 0.831209 Cl\n0.982225 0.236577 0.668791 Cl\n0.017775 0.763423 0.331209 Cl\n0.319421 0.142744 0.012578 Cl\n0.680579 0.857256 0.987422 Cl\n0.180579 0.857256 0.512578 Cl\n0.680579 0.642744 0.487422 Cl\n0.819421 0.142744 0.487422 Cl\n0.319421 0.357256 0.512578 Cl\n0.819421 0.357256 0.987422 Cl\n0.180579 0.642744 0.012578 Cl\n0.327555 0.492846 0.059125 Cl\n0.672445 0.507154 0.940875 Cl\n0.172445 0.507154 0.559125 Cl\n0.672445 0.992846 0.440875 Cl\n0.827555 0.492846 0.440875 Cl\n0.327555 0.007154 0.559125 Cl\n0.827555 0.007154 0.940875 Cl\n0.172445 0.992846 0.059125 Cl\n0.213461 0.285599 0.067727 Cl\n0.786539 0.714401 0.932273 Cl\n0.286539 0.714401 0.567727 Cl\n0.786539 0.785599 0.432273 Cl\n0.713461 0.285599 0.432273 Cl\n0.213461 0.214401 0.567727 Cl\n0.713461 0.214401 0.932273 Cl\n0.286539 0.785599 0.067727 Cl\n0.209287 0.113312 0.396583 Cl\n0.790713 0.886688 0.603417 Cl\n0.290713 0.886688 0.896583 Cl\n0.790713 0.613312 0.103417 Cl\n0.709287 0.113312 0.103417 Cl\n0.209287 0.386688 0.896583 Cl\n0.709287 0.386688 0.603417 Cl\n0.290713 0.613312 0.396583 Cl\n0.481238 0.188946 0.186140 Cl\n0.518762 0.811054 0.813860 Cl\n0.018762 0.811054 0.686140 Cl\n0.518762 0.688946 0.313860 Cl\n0.981238 0.188946 0.313860 Cl\n0.481238 0.311054 0.686140 Cl\n0.981238 0.311054 0.813860 Cl\n0.018762 0.688946 0.186140 Cl\n0.336381 0.416668 0.204151 Cl\n0.663619 0.583332 0.795849 Cl\n0.163619 0.583332 0.704151 Cl\n0.663619 0.916668 0.295849 Cl\n0.836381 0.416668 0.295849 Cl\n0.336381 0.083332 0.704151 Cl\n0.836381 0.083332 0.795849 Cl\n0.163619 0.916668 0.204151 Cl\n",
"nsites": 144,
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"formula_full": "C64 Cl80",
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"spacegroup": 61
},
{
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"structure_string": "Nd1 Mg16 Al12\n1.0\n-5.282774 5.282774 5.282774\n5.282774 -5.282774 5.282774\n5.282774 5.282774 -5.282774\nNd Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.361543 0.000000 Mg\n0.319705 0.602508 0.000000 Mg\n0.361543 0.000000 0.000000 Mg\n0.602508 0.319705 0.000000 Mg\n0.397492 0.397492 0.717197 Mg\n0.680295 0.282803 0.680295 Mg\n0.282803 0.680295 0.680295 Mg\n0.638457 0.638457 0.638457 Mg\n0.000000 0.319705 0.602508 Mg\n0.319705 0.000000 0.602508 Mg\n0.717197 0.397492 0.397492 Mg\n0.397492 0.717197 0.397492 Mg\n0.000000 0.000000 0.361543 Mg\n0.000000 0.602508 0.319705 Mg\n0.602508 0.000000 0.319705 Mg\n0.680295 0.680295 0.282803 Mg\n0.812274 0.629471 0.000000 Al\n0.629471 0.812274 0.000000 Al\n0.187726 0.187726 0.817197 Al\n0.000000 0.629471 0.812274 Al\n0.629471 0.000000 0.812274 Al\n0.000000 0.812274 0.629471 Al\n0.812274 0.000000 0.629471 Al\n0.370529 0.182803 0.370529 Al\n0.182803 0.370529 0.370529 Al\n0.817197 0.187726 0.187726 Al\n0.187726 0.817197 0.187726 Al\n0.370529 0.370529 0.182803 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Nd",
"density": 2.4128670266227026,
"density_atomic": 0.04917585407610218,
"volume": 589.7203118245999,
"volume_molar": 12.246133540823562,
"formula_full": "Nd1 Mg16 Al12",
"formula_reduced": "Nd(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -77.3263131,
"energy_per_atom": -2.6664245896551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3263131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.662000Z",
"spacegroup": 217
},
{
"id": "mp-6219",
"created_at": "2022-09-04T14:39:45.728388Z",
"structure_string": "K6 Co2 C12 N12\n1.0\n10.488323 0.000000 0.000000\n0.000000 7.147594 0.000000\n0.000000 2.521374 8.048278\nK Co C N\n6 2 12 12\ndirect\n0.220207 0.501794 0.875458 K\n0.720207 0.498206 0.624542 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.279793 0.501794 0.375458 K\n0.779793 0.498206 0.124542 K\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.660916 0.119279 0.974106 C\n0.839084 0.119279 0.474106 C\n0.339084 0.880721 0.025894 C\n0.160916 0.880721 0.525894 C\n0.943530 0.823798 0.387990 C\n0.443530 0.176202 0.112010 C\n0.056470 0.176202 0.612010 C\n0.556470 0.823798 0.887990 C\n0.450382 0.179380 0.797163 C\n0.950382 0.820620 0.702837 C\n0.549618 0.820620 0.202837 C\n0.049618 0.179380 0.297163 C\n0.591553 0.715771 0.815824 N\n0.091553 0.284229 0.684176 N\n0.408447 0.284229 0.184176 N\n0.908447 0.715771 0.315824 N\n0.739648 0.199111 0.454782 N\n0.760352 0.199111 0.954782 N\n0.260352 0.800889 0.545218 N\n0.239648 0.800889 0.045218 N\n0.421503 0.290525 0.668571 N\n0.921503 0.709475 0.831429 N\n0.578497 0.709475 0.331429 N\n0.078497 0.290525 0.168571 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-K-N",
"density": 1.8292918645047909,
"density_atomic": 0.05303726006319149,
"volume": 603.3494181613728,
"volume_molar": 11.354547261349648,
"formula_full": "K6 Co2 C12 N12",
"formula_reduced": "K3Co(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -241.16001406,
"energy_per_atom": -7.536250439375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.82801406,
"band_gap": 4.1716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.972000Z",
"spacegroup": 14
}
]
}