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{
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{
"id": "mp-766887",
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"structure_string": "Li13 Co15 O28\n1.0\n7.769220 0.000000 0.000000\n-2.072288 7.991638 0.000000\n-2.298159 -2.808242 8.115743\nLi Co O\n13 15 28\ndirect\n0.071553 0.711017 0.784796 Li\n0.355321 0.571573 0.927338 Li\n0.145701 0.429534 0.572259 Li\n0.283539 0.853637 0.142645 Li\n0.782296 0.853559 0.639780 Li\n0.429992 0.287534 0.713544 Li\n0.570008 0.712466 0.286456 Li\n0.716461 0.146363 0.857355 Li\n0.854299 0.570466 0.427741 Li\n0.217704 0.146441 0.360220 Li\n0.500000 0.000000 0.500000 Li\n0.644679 0.428427 0.072662 Li\n0.928447 0.288983 0.215204 Li\n0.140958 0.928458 0.566106 Co\n0.428409 0.786049 0.712799 Co\n0.066091 0.215642 0.786526 Co\n0.712278 0.639590 0.853136 Co\n0.211922 0.643240 0.359674 Co\n0.646799 0.931827 0.076724 Co\n0.000000 0.500000 0.000000 Co\n0.353201 0.068173 0.923276 Co\n0.500000 0.500000 0.500000 Co\n0.788078 0.356760 0.640326 Co\n0.933909 0.784358 0.213474 Co\n0.287722 0.360410 0.146864 Co\n0.571591 0.213951 0.287201 Co\n0.000000 0.000000 0.000000 Co\n0.859042 0.071542 0.433894 Co\n0.070218 0.969942 0.801056 O\n0.367719 0.833415 0.925163 O\n0.143116 0.694644 0.560234 O\n0.068379 0.458274 0.789071 O\n0.203809 0.885567 0.348788 O\n0.004929 0.236960 0.997711 O\n0.727940 0.890003 0.870842 O\n0.439610 0.543730 0.702925 O\n0.595982 0.976397 0.294855 O\n0.346507 0.307449 0.925239 O\n0.490696 0.733898 0.504633 O\n0.875747 0.842531 0.431279 O\n0.721063 0.405841 0.850422 O\n0.765417 0.595051 0.635831 O\n0.234583 0.404949 0.364169 O\n0.278937 0.594159 0.149578 O\n0.124253 0.157469 0.568721 O\n0.653493 0.692551 0.074761 O\n0.404018 0.023603 0.705145 O\n0.509304 0.266102 0.495367 O\n0.560390 0.456270 0.297075 O\n0.856884 0.305356 0.439766 O\n0.796191 0.114433 0.651212 O\n0.272060 0.109997 0.129158 O\n0.931621 0.541726 0.210929 O\n0.995071 0.763040 0.002289 O\n0.632281 0.166585 0.074837 O\n0.929782 0.030058 0.198944 O\n",
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},
{
"id": "mp-757320",
"created_at": "2022-09-04T14:42:14.945927Z",
"structure_string": "Ti13 Fe15 O42\n1.0\n-7.716798 1.482198 4.741226\n0.011618 8.910150 0.013727\n-2.590175 1.466993 -9.506645\nTi Fe O\n13 15 42\ndirect\n0.937381 0.983192 0.185238 Ti\n0.794572 0.265861 0.614769 Ti\n0.920699 0.307791 0.241363 Ti\n0.773744 0.593001 0.667767 Ti\n0.369926 0.120213 0.903451 Ti\n0.490989 0.161065 0.527594 Ti\n0.636622 0.876791 0.099337 Ti\n0.651647 0.547586 0.043346 Ti\n0.347427 0.448354 0.957370 Ti\n0.078965 0.694690 0.757705 Ti\n0.223115 0.408477 0.330245 Ti\n0.061084 0.021918 0.811908 Ti\n0.205161 0.737430 0.385076 Ti\n0.842736 0.951081 0.454595 Fe\n0.706282 0.235394 0.883404 Fe\n0.725921 0.907966 0.830383 Fe\n0.869565 0.621222 0.402696 Fe\n0.988057 0.665736 0.026740 Fe\n0.510535 0.835366 0.473527 Fe\n0.420302 0.807753 0.740451 Fe\n0.580621 0.190335 0.258307 Fe\n0.436210 0.480364 0.686820 Fe\n0.564556 0.525063 0.316787 Fe\n0.149305 0.052710 0.543331 Fe\n0.295194 0.765594 0.118280 Fe\n0.279808 0.090605 0.173521 Fe\n0.007874 0.340543 0.970646 Fe\n0.135506 0.375026 0.600055 Fe\n0.958353 0.859767 0.846971 O\n0.940288 0.559296 0.841165 O\n0.929405 0.192673 0.832184 O\n0.930489 0.090095 0.599755 O\n0.920382 0.727942 0.592981 O\n0.902869 0.423896 0.583498 O\n0.819398 0.143530 0.272471 O\n0.676311 0.429229 0.705680 O\n0.652611 0.132080 0.695725 O\n0.795812 0.841831 0.263679 O\n0.642834 0.764133 0.690195 O\n0.783733 0.481552 0.256815 O\n0.652659 0.653263 0.455929 O\n0.503633 0.947278 0.881066 O\n0.786107 0.376386 0.022196 O\n0.632523 0.301396 0.448354 O\n0.774580 0.013664 0.020635 O\n0.487502 0.584365 0.878317 O\n0.613318 0.005867 0.437773 O\n0.465879 0.285658 0.865783 O\n0.749777 0.712637 0.011685 O\n0.248229 0.282047 0.995551 O\n0.520327 0.719288 0.130354 O\n0.386904 0.001539 0.560769 O\n0.365003 0.697709 0.553143 O\n0.230116 0.972216 0.983708 O\n0.511860 0.415561 0.124086 O\n0.351196 0.337747 0.543771 O\n0.501830 0.052049 0.116680 O\n0.220124 0.628370 0.982257 O\n0.215530 0.518823 0.746253 O\n0.358740 0.236851 0.312523 O\n0.337798 0.869930 0.293412 O\n0.205222 0.154966 0.739968 O\n0.179363 0.858545 0.721019 O\n0.322044 0.575389 0.288082 O\n0.103226 0.574138 0.417790 O\n0.081597 0.267359 0.408818 O\n0.065575 0.908232 0.399120 O\n0.074810 0.804888 0.162632 O\n0.059975 0.442921 0.163821 O\n0.038259 0.143771 0.148679 O\n",
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"spacegroup": 1
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{
"id": "mp-1211606",
"created_at": "2022-09-04T14:43:35.341224Z",
"structure_string": "Nb13 Pb15 O50\n1.0\n-3.829018 -6.632054 0.000000\n3.829018 -6.632054 0.000000\n0.000000 -4.421369 22.566010\nNb Pb O\n13 15 50\ndirect\n0.888707 0.388958 0.833628 Nb\n0.888707 0.888707 0.833628 Nb\n0.388958 0.888707 0.833628 Nb\n0.461398 0.964281 0.112924 Nb\n0.461398 0.461398 0.112924 Nb\n0.964281 0.461398 0.112924 Nb\n0.102264 0.102264 0.693208 Nb\n0.248181 0.248181 0.255456 Nb\n0.316298 0.813387 0.554017 Nb\n0.316298 0.316298 0.554017 Nb\n0.813387 0.316298 0.554017 Nb\n0.529741 0.529741 0.410777 Nb\n0.675274 0.675274 0.974178 Nb\n0.175890 0.673347 0.974873 Pb\n0.175890 0.175890 0.974873 Pb\n0.673347 0.175890 0.974873 Pb\n0.388594 0.388594 0.834219 Pb\n0.962354 0.962354 0.112938 Pb\n0.601704 0.103379 0.693214 Pb\n0.601704 0.601704 0.693214 Pb\n0.103379 0.601704 0.693214 Pb\n0.746225 0.244531 0.263019 Pb\n0.746225 0.746225 0.263019 Pb\n0.244531 0.746225 0.263019 Pb\n0.030017 0.531745 0.408220 Pb\n0.030017 0.030017 0.408220 Pb\n0.531745 0.030017 0.408220 Pb\n0.815482 0.815482 0.553554 Pb\n0.532698 0.914521 0.020084 O\n0.532698 0.532698 0.020084 O\n0.914521 0.532698 0.020084 O\n0.582023 0.582023 0.253931 O\n0.778682 0.778682 0.663954 O\n0.352757 0.352757 0.941730 O\n0.177506 0.555315 0.089674 O\n0.177506 0.177506 0.089674 O\n0.555315 0.177506 0.089674 O\n0.391192 0.024394 0.193223 O\n0.391192 0.391192 0.193223 O\n0.024394 0.391192 0.193223 O\n0.600898 0.221953 0.576252 O\n0.600898 0.600898 0.576252 O\n0.221953 0.600898 0.576252 O\n0.751049 0.374578 0.123324 O\n0.751049 0.751049 0.123324 O\n0.374578 0.751049 0.123324 O\n0.851553 0.851553 0.445341 O\n0.958663 0.335714 0.746959 O\n0.958663 0.958663 0.746959 O\n0.335714 0.958663 0.746959 O\n0.922141 0.922141 0.233578 O\n0.819340 0.442588 0.918733 O\n0.819340 0.819340 0.918733 O\n0.442588 0.819340 0.918733 O\n0.245179 0.864292 0.645349 O\n0.245179 0.245179 0.645349 O\n0.864292 0.245179 0.645349 O\n0.996565 0.996565 0.010304 O\n0.103827 0.499006 0.293341 O\n0.103827 0.103827 0.293341 O\n0.499006 0.103827 0.293341 O\n0.386132 0.755308 0.472429 O\n0.386132 0.386132 0.472429 O\n0.755308 0.386132 0.472429 O\n0.673007 0.283878 0.370108 O\n0.673007 0.673007 0.370108 O\n0.283878 0.673007 0.370108 O\n0.425185 0.425185 0.724445 O\n0.175381 0.798934 0.850303 O\n0.175381 0.175381 0.850303 O\n0.798934 0.175381 0.850303 O\n0.602150 0.980100 0.815600 O\n0.602150 0.602150 0.815600 O\n0.980100 0.602150 0.815600 O\n0.027113 0.403541 0.542233 O\n0.027113 0.027113 0.542233 O\n0.403541 0.027113 0.542233 O\n0.197532 0.197532 0.407403 O\n",
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{
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"structure_string": "Ag13 Bi15 I64\n1.0\n7.701419 0.148423 4.720454\n2.664719 7.479040 4.793566\n0.438762 1.048271 74.712989\nAg Bi I\n13 15 64\ndirect\n0.506595 0.001439 0.998659 Ag\n0.486225 0.993708 0.128346 Ag\n0.457042 0.993267 0.255233 Ag\n0.489464 0.002298 0.376938 Ag\n0.004107 0.482846 0.377922 Ag\n0.004307 0.513532 0.622520 Ag\n0.499871 0.999879 0.499999 Ag\n0.998988 0.500887 0.499925 Ag\n0.514765 0.002383 0.622470 Ag\n0.006412 0.524800 0.870367 Ag\n0.525503 0.002851 0.745649 Ag\n0.006951 0.521042 0.745871 Ag\n0.528680 0.999969 0.870466 Ag\n0.994862 0.004728 0.999413 Bi\n0.993641 0.509489 0.998738 Bi\n0.004076 0.490080 0.126373 Bi\n0.993357 0.006458 0.062423 Bi\n-0.000469 0.960129 0.315979 Bi\n0.007518 0.991095 0.126582 Bi\n0.993952 0.472050 0.253717 Bi\n0.985827 0.989893 0.195418 Bi\n0.994161 0.000195 0.437981 Bi\n0.004631 0.003495 0.562451 Bi\n0.007411 0.010072 0.682149 Bi\n0.000105 0.997255 0.873391 Bi\n0.012206 0.014568 0.933057 Bi\n0.000820 0.997812 0.747802 Bi\n0.002724 0.005006 0.809212 Bi\n0.249564 0.241161 0.029573 I\n0.242061 0.251041 0.095433 I\n0.237049 0.776257 0.030814 I\n0.728596 0.287399 0.030890 I\n0.258704 0.248046 0.153933 I\n0.255261 0.740527 0.096253 I\n0.755595 0.224215 0.094831 I\n0.758350 0.756658 0.029330 I\n0.277822 0.246706 0.221585 I\n0.256880 0.760714 0.154428 I\n0.752060 0.254088 0.154400 I\n0.753773 0.760855 0.094810 I\n0.236372 0.265478 0.281723 I\n0.257982 0.756981 0.217792 I\n0.755058 0.238270 0.218804 I\n0.758690 0.745801 0.154936 I\n0.244909 0.247346 0.352827 I\n0.237518 0.761926 0.282638 I\n0.751493 0.252566 0.281524 I\n0.766876 0.750812 0.217498 I\n0.236424 0.246045 0.411154 I\n0.227825 0.724641 0.346012 I\n0.742732 0.763929 0.275528 I\n0.725062 0.205199 0.347257 I\n0.249689 0.254959 0.476472 I\n0.269220 0.783374 0.404504 I\n0.766808 0.265188 0.406094 I\n0.757367 0.748879 0.340105 I\n0.245008 0.238615 0.535630 I\n0.220023 0.722022 0.471413 I\n0.729748 0.212972 0.471272 I\n0.743450 0.742153 0.399331 I\n0.256611 0.260160 0.600353 I\n0.271508 0.786910 0.528506 I\n0.779449 0.278810 0.528501 I\n0.756727 0.760405 0.464255 I\n0.243337 0.239023 0.657740 I\n0.239842 0.740239 0.593155 I\n0.242279 0.242231 0.723701 I\n0.745017 0.230390 0.593501 I\n0.748996 0.744917 0.523688 I\n0.259059 0.773185 0.655123 I\n0.762825 0.263292 0.655433 I\n0.753788 0.757001 0.591069 I\n0.236928 0.238311 0.779749 I\n0.255197 0.760196 0.719840 I\n0.240781 0.241976 0.849110 I\n0.757905 0.252421 0.719717 I\n0.758886 0.752257 0.646821 I\n0.236631 0.750192 0.783850 I\n0.743605 0.235921 0.783648 I\n0.754559 0.753931 0.720396 I\n0.239970 0.245846 0.904817 I\n0.254474 0.760207 0.844946 I\n0.757640 0.250566 0.844566 I\n0.755303 0.758061 0.776829 I\n0.239234 0.243596 0.970792 I\n0.237600 0.753942 0.907556 I\n0.745000 0.238479 0.908184 I\n0.749074 0.748807 0.846406 I\n0.258801 0.725000 0.967207 I\n0.754812 0.230222 0.969221 I\n0.753769 0.759460 0.902699 I\n0.738690 0.757997 0.970780 I\n",
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{
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"structure_string": "Mg16 Al13\n1.0\n-5.262493 5.262493 5.262493\n5.262493 -5.262493 5.262493\n5.262493 5.262493 -5.262493\nMg Al\n16 13\ndirect\n0.316304 0.000000 0.602557 Mg\n0.602557 0.000000 0.316304 Mg\n0.397443 0.397443 0.713747 Mg\n0.713747 0.397443 0.397443 Mg\n0.000000 0.602557 0.316304 Mg\n0.316304 0.602557 0.000000 Mg\n0.655469 0.655469 0.655469 Mg\n0.000000 0.344531 0.000000 Mg\n0.000000 0.000000 0.344531 Mg\n0.344531 0.000000 0.000000 Mg\n0.000000 0.316304 0.602557 Mg\n0.683696 0.683696 0.286253 Mg\n0.602557 0.316304 0.000000 Mg\n0.286253 0.683696 0.683696 Mg\n0.397443 0.713747 0.397443 Mg\n0.683696 0.286253 0.683696 Mg\n0.000000 0.000000 0.000000 Al\n0.184782 0.184782 0.817599 Al\n0.000000 0.815218 0.632818 Al\n0.817599 0.184782 0.184782 Al\n0.632818 0.815218 0.000000 Al\n0.367182 0.182401 0.367182 Al\n0.184782 0.817599 0.184782 Al\n0.815218 0.000000 0.632818 Al\n0.632818 0.000000 0.815218 Al\n0.182401 0.367182 0.367182 Al\n0.367182 0.367182 0.182401 Al\n0.815218 0.632818 0.000000 Al\n0.000000 0.632818 0.815218 Al\n",
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{
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"id": "mp-1215162",
"created_at": "2022-09-04T14:45:38.495913Z",
"structure_string": "Al119 Cr16 Fe13\n1.0\n0.000000 -12.205002 0.000000\n0.042933 -0.000000 12.539044\n-14.961305 6.102501 -6.321495\nAl Cr Fe\n119 16 13\ndirect\n0.940602 0.453269 0.881203 Al\n0.292848 0.541100 0.215940 Al\n0.923092 0.541100 0.215940 Al\n0.939268 0.680007 0.878536 Al\n0.590417 0.594703 0.180834 Al\n0.292819 0.724790 0.585638 Al\n0.380662 0.012458 0.389604 Al\n0.008943 0.012458 0.389604 Al\n0.800218 0.249229 0.850381 Al\n0.050163 0.249229 0.850381 Al\n0.689376 0.629601 0.764653 Al\n0.075277 0.629601 0.764653 Al\n0.505631 0.025711 0.011261 Al\n0.527788 0.841531 0.622338 Al\n0.094550 0.841531 0.622338 Al\n0.731219 0.360589 0.462439 Al\n0.295693 0.926407 0.207380 Al\n0.911687 0.926407 0.207380 Al\n0.499634 0.442899 0.644477 Al\n0.144844 0.442899 0.644477 Al\n0.558286 0.693657 0.884251 Al\n0.325965 0.693657 0.884251 Al\n0.997478 0.247955 0.994956 Al\n0.793044 0.101173 0.942693 Al\n0.149649 0.101173 0.942693 Al\n0.536458 0.594601 0.325382 Al\n0.788924 0.594601 0.325382 Al\n0.549494 0.985548 0.322458 Al\n0.772963 0.985548 0.322458 Al\n0.664919 0.301619 0.960060 Al\n0.295142 0.301619 0.960060 Al\n0.494605 0.001825 0.554599 Al\n0.059994 0.001825 0.554599 Al\n0.262716 0.770613 0.295131 Al\n0.032415 0.770613 0.295131 Al\n0.129391 0.459813 0.032033 Al\n0.902641 0.459813 0.032033 Al\n0.774944 0.595582 0.939210 Al\n0.164265 0.595582 0.939210 Al\n0.724200 0.754083 0.448400 Al\n0.370963 0.910852 0.741926 Al\n0.815378 0.858175 0.854255 Al\n0.038877 0.858175 0.854255 Al\n0.082330 0.209412 0.164660 Al\n0.459103 0.384832 0.144956 Al\n0.685854 0.384832 0.144956 Al\n0.555437 0.072028 0.881833 Al\n0.326395 0.072028 0.881833 Al\n0.082899 0.818582 0.165799 Al\n0.505760 0.634823 0.011519 Al\n0.693537 0.404990 0.772135 Al\n0.078598 0.404990 0.772135 Al\n0.861438 0.883780 0.722876 Al\n0.677926 0.920061 0.970422 Al\n0.292495 0.920061 0.970422 Al\n0.217180 0.931706 0.434360 Al\n0.682811 0.546625 0.590078 Al\n0.907267 0.546625 0.590078 Al\n0.510615 0.444948 0.407961 Al\n0.897346 0.444948 0.407961 Al\n0.374970 0.491603 0.749940 Al\n0.578700 0.828389 0.786726 Al\n0.208026 0.828389 0.786726 Al\n0.237153 0.063084 0.112161 Al\n0.875007 0.063084 0.112161 Al\n0.425343 0.250208 0.237364 Al\n0.812021 0.250208 0.237364 Al\n0.480664 0.085289 0.725078 Al\n0.244413 0.085289 0.725078 Al\n0.082469 0.610161 0.164938 Al\n0.333649 0.551577 0.444896 Al\n0.111247 0.551577 0.444896 Al\n0.649324 0.166744 0.298647 Al\n0.437952 0.742977 0.233321 Al\n0.795370 0.742977 0.233321 Al\n0.126996 0.825412 0.027211 Al\n0.900215 0.825412 0.027211 Al\n0.679462 0.307108 0.589380 Al\n0.909919 0.307108 0.589380 Al\n0.465311 0.209744 0.554563 Al\n0.089252 0.209744 0.554563 Al\n0.349269 0.352635 0.468741 Al\n0.119472 0.352635 0.468741 Al\n0.350916 0.781575 0.064461 Al\n0.713545 0.781575 0.064461 Al\n0.511419 0.220500 0.409130 Al\n0.897711 0.220500 0.409130 Al\n0.647889 0.393084 0.295778 Al\n0.727661 0.959999 0.455323 Al\n0.505831 0.234433 0.011662 Al\n0.295608 0.114407 0.591217 Al\n0.862320 0.090428 0.724641 Al\n0.369091 0.692353 0.738181 Al\n0.857669 0.488702 0.715339 Al\n0.236510 0.302128 0.107239 Al\n0.870730 0.302128 0.107239 Al\n0.258842 0.385779 0.286441 Al\n0.027599 0.385779 0.286441 Al\n0.263727 0.157698 0.294343 Al\n0.030616 0.157698 0.294343 Al\n0.461507 0.019332 0.149362 Al\n0.687856 0.019332 0.149362 Al\n0.560354 0.456028 0.889049 Al\n0.328695 0.456028 0.889049 Al\n0.494452 0.630067 0.613130 Al\n0.118678 0.630067 0.613130 Al\n0.588135 0.841579 0.176269 Al\n0.000082 0.000303 0.000164 Al\n0.521624 0.828936 0.417099 Al\n0.895475 0.828936 0.417099 Al\n0.345285 0.759199 0.453359 Al\n0.108074 0.759199 0.453359 Al\n0.693519 0.014696 0.759074 Al\n0.065555 0.014696 0.759074 Al\n0.218455 0.149924 0.436911 Al\n0.478027 0.291340 0.728604 Al\n0.250576 0.291340 0.728604 Al\n0.351514 0.541122 0.068794 Al\n0.717280 0.541122 0.068794 Al\n0.292748 0.524687 0.585496 Cr\n0.569996 0.675079 0.498502 Cr\n0.928505 0.675079 0.498502 Cr\n0.654929 0.170138 0.678605 Cr\n0.023676 0.170138 0.678605 Cr\n0.581404 0.208446 0.162808 Cr\n0.724811 0.550698 0.449622 Cr\n0.863993 0.297756 0.727987 Cr\n0.075990 0.399544 0.151981 Cr\n0.792547 0.716237 0.585094 Cr\n0.795675 0.135737 0.591350 Cr\n0.701446 0.920290 0.588565 Cr\n0.887118 0.920290 0.588565 Cr\n0.724670 0.158815 0.449340 Cr\n0.511207 0.444602 0.022414 Cr\n0.006926 0.636103 0.013852 Cr\n0.349116 0.148433 0.051970 Fe\n0.702854 0.148433 0.051970 Fe\n0.158538 0.586806 0.317076 Fe\n0.296295 0.306026 0.592590 Fe\n0.429926 0.254205 0.859852 Fe\n0.512900 0.832447 0.025800 Fe\n0.651376 0.787011 0.302752 Fe\n0.238389 0.695147 0.123470 Fe\n0.885080 0.695147 0.123470 Fe\n0.076506 0.012748 0.153011 Fe\n0.936165 0.053630 0.872331 Fe\n0.865771 0.686877 0.731543 Fe\n0.294076 0.920297 0.588151 Fe\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Fe"
],
"chemical_system": "Al-Cr-Fe",
"density": 3.4634460588321674,
"density_atomic": 0.06473195214646851,
"volume": 2286.351563523397,
"volume_molar": 9.303196582691877,
"formula_full": "Al119 Cr16 Fe13",
"formula_reduced": "Al119Cr16Fe13",
"formula_anonymous": "A13B16C119",
"energy": -724.67292554,
"energy_per_atom": -4.896438686081082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.67292554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9302916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.334000Z",
"spacegroup": 8
}
]
}