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{
"id": "mp-1196143",
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"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
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},
{
"id": "mp-1227597",
"created_at": "2022-09-04T14:45:28.044652Z",
"structure_string": "Be46 Ir7\n1.0\n2.088424 -3.617256 0.000000\n2.088424 3.617256 0.000000\n0.000000 0.000000 33.024180\nBe Ir\n46 7\ndirect\n0.333333 0.666667 0.125049 Be\n0.333333 0.666667 0.458327 Be\n0.333333 0.666667 0.791636 Be\n0.333333 0.666667 0.207980 Be\n0.333333 0.666667 0.541347 Be\n0.333333 0.666667 0.875588 Be\n0.666667 0.333333 0.114076 Be\n0.666667 0.333333 0.447494 Be\n0.666667 0.333333 0.781393 Be\n0.666667 0.333333 0.219025 Be\n0.666667 0.333333 0.552144 Be\n0.666667 0.333333 0.885955 Be\n0.002745 0.501372 0.061118 Be\n0.000964 0.500482 0.393888 Be\n0.005820 0.502910 0.729711 Be\n0.498628 0.997255 0.061118 Be\n0.499518 0.999036 0.393888 Be\n0.497090 0.994180 0.729711 Be\n0.498628 0.501372 0.061118 Be\n0.499518 0.500482 0.393888 Be\n0.497090 0.502910 0.729711 Be\n0.001133 0.500567 0.272774 Be\n0.005339 0.502669 0.603721 Be\n0.002924 0.501462 0.938958 Be\n0.499433 0.998867 0.272774 Be\n0.497331 0.994661 0.603721 Be\n0.498538 0.997076 0.938958 Be\n0.499433 0.500567 0.272774 Be\n0.497331 0.502669 0.603721 Be\n0.498538 0.501462 0.938958 Be\n0.000000 0.000000 0.032855 Be\n0.000000 0.000000 0.365281 Be\n0.000000 0.000000 0.698529 Be\n0.000000 0.000000 0.301343 Be\n0.000000 0.000000 0.634868 Be\n0.000000 0.000000 0.966881 Be\n0.326755 0.163377 0.166612 Be\n0.326702 0.163351 0.499976 Be\n0.326812 0.163406 0.833363 Be\n0.836623 0.673245 0.166612 Be\n0.836649 0.673298 0.499976 Be\n0.836594 0.673188 0.833363 Be\n0.836623 0.163377 0.166612 Be\n0.836649 0.163351 0.499976 Be\n0.836594 0.163406 0.833363 Be\n0.666667 0.333333 0.333304 Be\n0.000000 0.000000 0.103411 Ir\n0.000000 0.000000 0.436240 Ir\n0.000000 0.000000 0.770216 Ir\n0.000000 0.000000 0.230515 Ir\n0.000000 0.000000 0.563068 Ir\n0.000000 0.000000 0.896413 Ir\n0.333333 0.666667 0.666698 Ir\n",
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{
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"created_at": "2022-09-04T14:47:55.329713Z",
"structure_string": "Ga1 W12 O40\n1.0\n-9.123993 9.123993 9.123993\n9.123993 -9.123993 9.123993\n9.123993 9.123993 -9.123993\nGa W O\n1 12 40\ndirect\n0.000000 0.000000 0.000000 Ga\n0.280407 0.133292 0.133292 W\n0.147115 0.000000 0.866708 W\n0.147115 0.866708 0.000000 W\n0.000000 0.147115 0.866708 W\n0.133292 0.280407 0.133292 W\n0.866708 0.147115 0.000000 W\n0.000000 0.866708 0.147115 W\n0.866708 0.000000 0.147115 W\n0.133292 0.133292 0.280407 W\n0.719593 0.852885 0.852885 W\n0.852885 0.719593 0.852885 W\n0.852885 0.852885 0.719593 W\n0.115674 0.000000 0.000000 O\n0.000000 0.115674 0.000000 O\n0.000000 0.000000 0.115674 O\n0.884326 0.884326 0.884326 O\n0.274082 0.108004 0.000000 O\n0.166077 0.891996 0.891996 O\n0.274082 0.000000 0.108004 O\n0.108004 0.274082 0.000000 O\n0.000000 0.274082 0.108004 O\n0.891996 0.166077 0.891996 O\n0.891996 0.891996 0.166077 O\n0.000000 0.108004 0.274082 O\n0.108004 0.000000 0.274082 O\n0.725918 0.725918 0.833923 O\n0.833923 0.725918 0.725918 O\n0.725918 0.833923 0.725918 O\n0.228191 0.126302 0.228191 O\n0.101889 0.101889 0.873698 O\n0.000000 0.771809 0.898111 O\n0.000000 0.898111 0.771809 O\n0.228191 0.228191 0.126302 O\n0.101889 0.873698 0.101889 O\n0.898111 0.000000 0.771809 O\n0.873698 0.101889 0.101889 O\n0.126302 0.228191 0.228191 O\n0.771809 0.000000 0.898111 O\n0.771809 0.898111 0.000000 O\n0.898111 0.771809 0.000000 O\n0.413132 0.214236 0.214236 O\n0.198897 0.000000 0.785764 O\n0.198897 0.785764 0.000000 O\n0.000000 0.198897 0.785764 O\n0.214236 0.413132 0.214236 O\n0.785764 0.198897 0.000000 O\n0.000000 0.785764 0.198897 O\n0.785764 0.000000 0.198897 O\n0.214236 0.214236 0.413132 O\n0.586868 0.801103 0.801103 O\n0.801103 0.586868 0.801103 O\n0.801103 0.801103 0.586868 O\n",
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"formula_full": "Ga1 W12 O40",
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{
"id": "mp-1199639",
"created_at": "2022-09-04T14:44:26.460160Z",
"structure_string": "U2 Ni1 As2 H24 O24\n1.0\n7.236747 0.000000 0.000000\n0.173539 7.235135 0.000000\n1.909773 1.504769 11.054578\nU Ni As H O\n2 1 2 24 24\ndirect\n0.771690 0.265698 0.917701 U\n0.228310 0.734302 0.082299 U\n0.000000 0.000000 0.500000 Ni\n0.253413 0.248928 0.001136 As\n0.746587 0.751072 0.998864 As\n0.281020 0.237292 0.478602 H\n0.718980 0.762708 0.521398 H\n0.252929 0.132482 0.611927 H\n0.747071 0.867518 0.388073 H\n0.816594 0.245206 0.612257 H\n0.183406 0.754794 0.387743 H\n0.654646 0.123862 0.593191 H\n0.345354 0.876138 0.406809 H\n0.068636 0.743696 0.685080 H\n0.931364 0.256304 0.314920 H\n0.927916 0.889872 0.750821 H\n0.072084 0.110128 0.249179 H\n0.556354 0.893220 0.232854 H\n0.443646 0.106780 0.767146 H\n0.531411 0.076048 0.299151 H\n0.468589 0.923952 0.700849 H\n0.166535 0.458053 0.773224 H\n0.833465 0.541947 0.226776 H\n0.182547 0.461070 0.633926 H\n0.817453 0.538930 0.366074 H\n0.434350 0.630998 0.675724 H\n0.565650 0.369002 0.324276 H\n0.623380 0.646226 0.727099 H\n0.376620 0.353774 0.272901 H\n0.461218 0.224764 0.905243 O\n0.538782 0.775236 0.094757 O\n0.087808 0.304282 0.909038 O\n0.912192 0.695718 0.090962 O\n0.192080 0.047938 0.099150 O\n0.807920 0.952062 0.900850 O\n0.268816 0.420822 0.089183 O\n0.731184 0.579178 0.910817 O\n0.727776 0.223302 0.082017 O\n0.272224 0.776698 0.917983 O\n0.819101 0.312845 0.752640 O\n0.180899 0.687155 0.247360 O\n0.182680 0.196114 0.549207 O\n0.817320 0.803886 0.450793 O\n0.779527 0.174525 0.551073 O\n0.220473 0.825475 0.448927 O\n0.987674 0.855069 0.672174 O\n0.012326 0.144931 0.327826 O\n0.554361 0.938877 0.311332 O\n0.445639 0.061123 0.688668 O\n0.206350 0.537888 0.694755 O\n0.793650 0.462112 0.305245 O\n0.553183 0.703299 0.664794 O\n0.446817 0.296701 0.335206 O\n",
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{
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"structure_string": "Mg23 Al30\n1.0\n8.110363 -6.396606 0.000000\n8.110363 6.396606 0.000000\n3.065390 0.000000 9.863972\nMg Al\n23 30\ndirect\n0.430447 0.808671 0.381706 Mg\n0.808671 0.381706 0.430447 Mg\n0.381706 0.430447 0.808671 Mg\n0.569553 0.191329 0.618294 Mg\n0.191329 0.618294 0.569553 Mg\n0.618294 0.569553 0.191329 Mg\n0.651671 0.943034 0.451234 Mg\n0.943034 0.451234 0.651671 Mg\n0.451234 0.651671 0.943034 Mg\n0.348329 0.056966 0.548766 Mg\n0.056966 0.548766 0.348329 Mg\n0.548766 0.348329 0.056966 Mg\n0.905267 0.081177 0.387528 Mg\n0.081177 0.387528 0.905267 Mg\n0.387528 0.905267 0.081177 Mg\n0.094733 0.918823 0.612472 Mg\n0.918823 0.612472 0.094733 Mg\n0.612472 0.094733 0.918823 Mg\n0.077178 0.077178 0.077178 Mg\n0.922822 0.922822 0.922822 Mg\n0.338116 0.338116 0.338116 Mg\n0.661884 0.661884 0.661884 Mg\n0.500000 0.500000 0.500000 Mg\n0.084846 0.240127 0.491206 Al\n0.743502 0.669012 0.374001 Al\n0.374001 0.743502 0.669012 Al\n0.669012 0.374001 0.743502 Al\n0.256498 0.330988 0.625999 Al\n0.625999 0.256498 0.330988 Al\n0.330988 0.625999 0.256498 Al\n0.240127 0.491206 0.084846 Al\n0.491206 0.084846 0.240127 Al\n0.915154 0.759873 0.508794 Al\n0.759873 0.508794 0.915154 Al\n0.508794 0.915154 0.759873 Al\n0.218304 0.069646 0.317762 Al\n0.069646 0.317762 0.218304 Al\n0.317762 0.218304 0.069646 Al\n0.781696 0.930354 0.682238 Al\n0.930354 0.682238 0.781696 Al\n0.682238 0.781696 0.930354 Al\n0.140079 0.838751 0.334648 Al\n0.838751 0.334649 0.140079 Al\n0.334649 0.140079 0.838751 Al\n0.859921 0.161249 0.665352 Al\n0.161249 0.665352 0.859921 Al\n0.665351 0.859921 0.161249 Al\n0.149139 0.764985 0.091140 Al\n0.764985 0.091140 0.149139 Al\n0.091140 0.149139 0.764985 Al\n0.850861 0.235015 0.908860 Al\n0.235015 0.908860 0.850861 Al\n0.908860 0.850861 0.235015 Al\n",
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{
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"structure_string": "H30 S2 O21\n1.0\n13.784033 3.697552 0.000000\n-13.784033 3.697552 0.000000\n0.000000 3.540255 5.969757\nH S O\n30 2 21\ndirect\n0.889365 0.510335 0.338495 H\n0.510335 0.889365 0.338495 H\n0.320621 0.880378 0.159179 H\n0.880378 0.320621 0.159179 H\n0.152428 0.731341 0.833491 H\n0.731341 0.152428 0.833491 H\n0.426684 0.700502 0.673999 H\n0.700502 0.426684 0.673999 H\n0.405716 0.004142 0.407322 H\n0.004142 0.405716 0.407322 H\n0.834775 0.558883 0.253965 H\n0.558883 0.834775 0.253965 H\n0.436984 0.259295 0.646838 H\n0.259295 0.436984 0.646838 H\n0.478208 0.396410 0.687232 H\n0.396410 0.478208 0.687232 H\n0.957759 0.957759 0.699287 H\n0.586274 0.460373 0.316162 H\n0.460373 0.586274 0.316162 H\n0.822729 0.462771 0.753443 H\n0.462771 0.822729 0.753443 H\n0.676677 0.584722 0.057122 H\n0.584722 0.676677 0.057122 H\n0.986125 0.986125 0.907751 H\n0.181389 0.113801 0.128935 H\n0.113801 0.181389 0.128935 H\n0.388439 0.239939 0.194001 H\n0.239939 0.388439 0.194001 H\n0.238070 0.034175 0.163847 H\n0.034175 0.238070 0.163847 H\n0.810838 0.072545 0.786861 S\n0.072545 0.810838 0.786861 S\n0.468721 0.610042 0.165229 O\n0.610042 0.468721 0.165229 O\n0.629653 0.954523 0.255251 O\n0.954523 0.629653 0.255251 O\n0.990619 0.226145 0.835840 O\n0.226145 0.990619 0.835840 O\n0.350645 0.685556 0.757251 O\n0.685556 0.350645 0.757251 O\n0.431829 0.950415 0.190285 O\n0.950415 0.431829 0.190285 O\n0.508057 0.099138 0.244710 O\n0.099138 0.508057 0.244710 O\n0.158208 0.780505 0.708021 O\n0.780505 0.158208 0.708021 O\n0.385422 0.385422 0.862175 O\n0.544177 0.406814 0.572712 O\n0.406814 0.544177 0.572712 O\n0.878978 0.878978 0.862556 O\n0.156285 0.156285 0.031711 O\n0.234358 0.088013 0.229273 O\n0.088013 0.234358 0.229273 O\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.58739078,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 41.03837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.952000Z",
"spacegroup": 160
}
]
}