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{
"id": "mp-685375",
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"structure_string": "La19 Mn19 O60\n1.0\n9.189433 -0.029079 6.138894\n3.324524 9.031344 29.133183\n-0.027910 -0.014874 14.574422\nLa Mn O\n19 19 60\ndirect\n0.335494 0.049583 0.754785 La\n0.550039 0.150991 0.248860 La\n0.246497 0.242987 0.772027 La\n0.449424 0.348207 0.253346 La\n0.145581 0.445560 0.757063 La\n0.350419 0.549329 0.252560 La\n0.861525 0.047504 0.758049 La\n0.047058 0.665725 0.713979 La\n0.242777 0.759916 0.237011 La\n0.757766 0.239843 0.761874 La\n0.952568 0.334346 0.284228 La\n0.140096 0.955415 0.232630 La\n0.660958 0.442647 0.762148 La\n0.850462 0.548944 0.252276 La\n0.549393 0.651472 0.747765 La\n0.755278 0.751617 0.243154 La\n0.440061 0.857195 0.736026 La\n0.660991 0.952563 0.241171 La\n0.955059 0.858147 0.737101 La\n0.500440 -0.000023 0.999216 Mn\n0.199197 0.100594 0.494962 Mn\n0.397286 0.198872 0.003822 Mn\n0.100708 0.304785 0.491135 Mn\n0.301138 0.399890 -0.000160 Mn\n0.999926 0.497377 0.505533 Mn\n0.200274 0.600100 0.000339 Mn\n0.703376 0.098948 0.501964 Mn\n0.901410 0.199441 0.002692 Mn\n0.099414 0.802722 0.994718 Mn\n0.596806 0.302137 0.496591 Mn\n0.801852 0.397873 0.002560 Mn\n0.499170 0.500704 0.499147 Mn\n0.699222 0.601045 0.998226 Mn\n0.403503 0.696922 0.504766 Mn\n0.599703 0.799833 0.999661 Mn\n0.298955 0.903193 0.493384 Mn\n0.899324 0.695743 0.508697 Mn\n0.798874 0.899797 0.502863 Mn\n0.087854 0.019467 0.307467 O\n0.332951 0.056516 0.248004 O\n0.124978 0.023704 0.781729 O\n0.296706 0.188323 0.185990 O\n0.215348 0.262514 0.250834 O\n0.580361 0.026560 0.312172 O\n0.085188 0.153328 0.723679 O\n0.016110 0.214734 0.807810 O\n0.181020 0.394191 0.176638 O\n0.109588 0.462850 0.252914 O\n0.477432 0.223953 0.318541 O\n0.812771 0.060700 0.253561 O\n0.318059 0.177045 0.685245 O\n0.082552 0.592364 0.178468 O\n0.616281 0.013595 0.811812 O\n0.766800 0.185059 0.192642 O\n0.018141 0.661219 0.249932 O\n0.380984 0.417615 0.328877 O\n0.708603 0.267262 0.242491 O\n0.221729 0.374420 0.687013 O\n0.591043 0.133921 0.755419 O\n0.518344 0.214614 0.810645 O\n0.674911 0.389857 0.184328 O\n0.280816 0.619720 0.320637 O\n0.609303 0.467117 0.241606 O\n0.976022 0.235717 0.303981 O\n0.120887 0.575215 0.687069 O\n0.491462 0.339568 0.742326 O\n0.800931 0.183173 0.679675 O\n0.419315 0.410800 0.815404 O\n0.577085 0.593453 0.177575 O\n0.199570 0.815753 0.321623 O\n0.508230 0.662706 0.252023 O\n0.878219 0.425767 0.313824 O\n0.018287 0.774568 0.687234 O\n0.395592 0.530390 0.761779 O\n0.715822 0.376887 0.685369 O\n0.320230 0.609934 0.819682 O\n0.484278 0.787742 0.183995 O\n0.410650 0.863815 0.247655 O\n0.778838 0.628259 0.305406 O\n0.290517 0.731102 0.762725 O\n0.617018 0.578642 0.682913 O\n0.978294 0.351914 0.716288 O\n0.220711 0.809882 0.816819 O\n0.383543 0.985947 0.187512 O\n0.906002 0.436322 0.772119 O\n0.681535 0.822068 0.316669 O\n0.192849 0.923285 0.784040 O\n0.520950 0.774893 0.684740 O\n0.888398 0.538966 0.745834 O\n0.818945 0.606577 0.822574 O\n0.982879 0.785297 0.192408 O\n0.913885 0.847294 0.276177 O\n0.422342 0.972007 0.691208 O\n0.787211 0.738726 0.745817 O\n0.719956 0.809738 0.816426 O\n0.874693 0.978660 0.213802 O\n0.686337 0.936562 0.751318 O\n0.908625 0.955778 0.731360 O\n",
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{
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{
"id": "mp-685124",
"created_at": "2022-09-04T14:47:28.738092Z",
"structure_string": "Ni19 Se20\n1.0\n7.415928 0.000000 0.000000\n3.661460 8.255433 0.000000\n1.801540 4.015268 10.068823\nNi Se\n19 20\ndirect\n0.000000 0.500000 0.000000 Ni\n0.405452 0.086626 0.205775 Ni\n0.500000 0.500000 0.000000 Ni\n0.791372 0.704018 0.398732 Ni\n0.902907 0.605043 0.197616 Ni\n0.907940 0.091164 0.189625 Ni\n0.208628 0.295982 0.601268 Ni\n0.297276 0.201826 0.397966 Ni\n0.303827 0.703991 0.400559 Ni\n0.393241 0.603706 0.197647 Ni\n0.594548 0.913374 0.794225 Ni\n0.702724 0.798174 0.602034 Ni\n0.805441 0.195852 0.396161 Ni\n0.696173 0.296009 0.599441 Ni\n0.097093 0.394957 0.802384 Ni\n0.194559 0.804148 0.603839 Ni\n0.092060 0.908836 0.810375 Ni\n0.500000 0.000000 0.000000 Ni\n0.606759 0.396294 0.802353 Ni\n0.647732 0.688284 0.033614 Se\n0.053297 0.279494 0.230436 Se\n0.252826 0.913313 0.169593 Se\n0.152463 0.679678 0.030686 Se\n0.446918 0.883100 0.440926 Se\n0.651529 0.513933 0.365838 Se\n0.552741 0.279685 0.229958 Se\n0.849421 0.485201 0.633324 Se\n0.750059 0.914464 0.169523 Se\n0.047657 0.117505 0.568892 Se\n0.150579 0.514799 0.366676 Se\n0.952343 0.882495 0.431108 Se\n0.249941 0.085536 0.830477 Se\n0.447259 0.720315 0.770042 Se\n0.348471 0.486067 0.634162 Se\n0.553082 0.116900 0.559074 Se\n0.847537 0.320322 0.969314 Se\n0.747174 0.086687 0.830407 Se\n0.946703 0.720506 0.769564 Se\n0.352268 0.311716 0.966386 Se\n",
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{
"id": "mp-1101121",
"created_at": "2022-09-04T14:39:18.980383Z",
"structure_string": "Ti20 Se19\n1.0\n12.132901 0.005052 12.128714\n4.852627 6.235034 4.853749\n-2.170132 0.003048 7.021388\nTi Se\n20 19\ndirect\n0.172195 0.192870 0.005030 Ti\n0.025490 0.307293 0.507671 Ti\n0.371808 0.192373 0.006782 Ti\n0.226021 0.305005 0.507023 Ti\n0.171874 0.696418 0.493778 Ti\n0.027887 0.805970 0.994429 Ti\n0.572585 0.189589 0.005989 Ti\n0.427806 0.305166 0.506827 Ti\n0.374917 0.692660 0.493336 Ti\n0.229473 0.806746 0.993821 Ti\n0.770823 0.192480 0.006499 Ti\n0.627417 0.302808 0.507313 Ti\n0.575011 0.693014 0.495182 Ti\n0.431141 0.803978 0.993162 Ti\n0.969778 0.200284 0.001158 Ti\n0.825534 0.310964 0.505413 Ti\n0.772062 0.693275 0.494457 Ti\n0.629622 0.802714 0.990026 Ti\n0.972362 0.695262 0.491902 Ti\n0.831198 0.803084 0.990369 Ti\n0.058954 0.085345 0.281191 Se\n0.261886 0.077297 0.284545 Se\n0.020466 0.426167 0.789233 Se\n0.175291 0.578539 0.215417 Se\n0.224237 0.422169 0.783845 Se\n0.464241 0.074038 0.283548 Se\n0.376454 0.577206 0.215624 Se\n0.137288 0.922744 0.717296 Se\n0.663664 0.073472 0.283045 Se\n0.424205 0.421186 0.785854 Se\n0.579258 0.576722 0.216776 Se\n0.339465 0.920674 0.714432 Se\n0.624475 0.420981 0.785362 Se\n0.861204 0.085397 0.281648 Se\n0.538832 0.920834 0.714829 Se\n0.822310 0.426260 0.791245 Se\n0.972555 0.578224 0.215096 Se\n0.739514 0.916924 0.715355 Se\n0.936700 0.923867 0.715493 Se\n",
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{
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{
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{
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},
{
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"structure_string": "Nd19 Ti20 O60\n1.0\n9.578515 0.000000 0.000000\n3.240266 10.662991 0.000000\n3.115423 2.255357 11.964795\nNd Ti O\n19 20 60\ndirect\n0.555552 0.693212 0.126411 Nd\n0.864503 0.383643 0.030927 Nd\n0.953161 0.289765 0.328116 Nd\n0.539429 0.210313 0.176567 Nd\n0.262824 0.985753 0.231992 Nd\n0.359080 0.897594 0.525020 Nd\n0.844060 0.905964 0.072315 Nd\n0.926328 0.823554 0.371468 Nd\n0.664566 0.587476 0.430263 Nd\n0.755498 0.494123 0.724206 Nd\n0.246993 0.502279 0.276602 Nd\n0.343451 0.406562 0.569132 Nd\n0.063844 0.185407 0.629383 Nd\n0.157807 0.093763 0.924905 Nd\n0.731228 0.018748 0.761012 Nd\n0.464920 0.786457 0.828672 Nd\n0.044480 0.706209 0.673012 Nd\n0.135920 0.614359 0.969568 Nd\n0.445231 0.304934 0.872424 Nd\n0.200052 0.798732 0.100665 Ti\n0.597881 0.396636 0.303672 Ti\n0.901557 0.598449 0.200382 Ti\n0.200981 0.299703 0.100055 Ti\n0.900779 0.098367 0.202644 Ti\n0.303917 0.201325 0.400795 Ti\n0.993848 0.003887 0.498902 Ti\n0.600869 0.899670 0.302212 Ti\n0.297542 0.700605 0.401231 Ti\n0.400405 0.599138 0.698927 Ti\n0.696455 0.806592 0.597548 Ti\n0.699671 0.296019 0.595489 Ti\n0.999640 0.501337 0.499736 Ti\n0.799814 0.199225 0.899581 Ti\n0.100997 0.399605 0.798952 Ti\n0.405122 0.100255 0.693519 Ti\n0.098555 0.900659 0.798704 Ti\n0.500732 0.999663 0.999892 Ti\n0.500224 0.499179 0.000060 Ti\n0.799970 0.700770 0.898787 Ti\n0.367086 0.677199 0.014237 O\n0.850552 0.695030 0.048441 O\n0.089025 0.660558 0.157835 O\n0.764287 0.276923 0.214667 O\n0.013170 0.442046 0.130791 O\n0.904542 0.139690 0.032855 O\n0.321734 0.428197 0.024248 O\n0.079139 0.172463 0.171772 O\n0.497802 0.462654 0.165841 O\n0.244817 0.293802 0.249929 O\n0.388468 0.157473 0.068674 O\n0.311442 0.938181 0.042977 O\n0.470628 0.279460 0.354805 O\n0.414786 0.044061 0.331061 O\n0.167052 0.877592 0.415903 O\n0.303018 0.740064 0.233325 O\n0.551220 0.904982 0.150817 O\n0.726810 0.022905 0.223871 O\n0.474952 0.772520 0.373075 O\n0.647171 0.881439 0.449849 O\n0.912989 0.058306 0.361590 O\n0.787186 0.756167 0.267100 O\n0.034907 0.921301 0.184438 O\n0.710198 0.540023 0.241318 O\n0.885990 0.863935 0.560981 O\n0.566074 0.476270 0.613804 O\n0.813789 0.641908 0.533172 O\n0.704551 0.353853 0.431833 O\n0.951709 0.504555 0.350307 O\n0.118183 0.632130 0.424224 O\n0.878172 0.372865 0.575999 O\n0.048671 0.494838 0.649391 O\n0.297556 0.659895 0.566214 O\n0.183930 0.359526 0.469394 O\n0.431177 0.525073 0.386548 O\n0.114085 0.138302 0.441033 O\n0.286812 0.463163 0.756963 O\n0.215691 0.242631 0.731835 O\n0.968368 0.078060 0.815618 O\n0.105339 0.938437 0.632200 O\n0.336221 0.107574 0.555162 O\n0.524946 0.225256 0.634283 O\n0.278007 0.971099 0.776728 O\n0.697302 0.261275 0.765998 O\n0.446549 0.094404 0.849758 O\n0.847869 0.126397 0.590015 O\n0.578555 0.947310 0.679582 O\n0.512494 0.735532 0.642018 O\n0.687971 0.061761 0.954707 O\n0.612703 0.840579 0.933734 O\n0.503527 0.538837 0.832952 O\n0.752087 0.703373 0.749967 O\n0.919596 0.830322 0.823080 O\n0.680230 0.570302 0.975699 O\n0.096333 0.858492 0.966610 O\n0.987779 0.558107 0.867912 O\n0.233581 0.721639 0.785940 O\n0.911833 0.338929 0.842013 O\n0.152663 0.305366 0.949398 O\n0.633569 0.320256 0.987103 O\n",
"nsites": 99,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Nd-O-Ti",
"density": 6.3293185813495985,
"density_atomic": 0.08101262532078489,
"volume": 1222.0317463850934,
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"formula_full": "Nd19 Ti20 O60",
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"updated_at": "2021-11-28T01:35:02.895000Z",
"spacegroup": 1
}
]
}