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{
"id": "mp-735042",
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"structure_string": "Fe4 P12 H8 O40\n1.0\n8.932175 0.000000 0.000000\n0.000000 7.479958 0.000000\n0.000000 4.796523 11.640423\nFe P H O\n4 12 8 40\ndirect\n0.573132 0.745491 0.795382 Fe\n0.073132 0.254509 0.704618 Fe\n0.426868 0.254509 0.204618 Fe\n0.926868 0.745491 0.295382 Fe\n0.603156 0.853695 0.364550 P\n0.103156 0.146305 0.135450 P\n0.396844 0.146305 0.635450 P\n0.896844 0.853695 0.864550 P\n0.603368 0.645546 0.206526 P\n0.103368 0.354454 0.293474 P\n0.396632 0.354454 0.793474 P\n0.896632 0.645546 0.706526 P\n0.621654 0.288490 0.978285 P\n0.121654 0.711510 0.521715 P\n0.378346 0.711510 0.021715 P\n0.878346 0.288490 0.478285 P\n0.643481 0.716953 0.552857 H\n0.143481 0.283047 0.947143 H\n0.356519 0.283047 0.447143 H\n0.856519 0.716953 0.052857 H\n0.819220 0.217363 0.897698 H\n0.319220 0.782637 0.602302 H\n0.180780 0.782637 0.102302 H\n0.680780 0.217363 0.397698 H\n0.532894 0.733228 0.292990 O\n0.032894 0.266772 0.207010 O\n0.467106 0.266772 0.707010 O\n0.967106 0.733228 0.792990 O\n0.576885 0.710171 0.490889 O\n0.076885 0.289829 0.009111 O\n0.423115 0.289829 0.509111 O\n0.923115 0.710171 0.990889 O\n0.984523 0.761917 0.590798 O\n0.484523 0.238083 0.909202 O\n0.015477 0.238083 0.409202 O\n0.515477 0.761917 0.090798 O\n0.491424 0.965849 0.663116 O\n0.991424 0.034151 0.836884 O\n0.508576 0.034151 0.336884 O\n0.008576 0.965849 0.163116 O\n0.732132 0.892809 0.834746 O\n0.232132 0.107191 0.665254 O\n0.267868 0.107191 0.165254 O\n0.767868 0.892809 0.334746 O\n0.849715 0.503643 0.423968 O\n0.349715 0.496357 0.076032 O\n0.150285 0.496357 0.576032 O\n0.650285 0.503643 0.923968 O\n0.732647 0.699283 0.683547 O\n0.232647 0.300717 0.816453 O\n0.267353 0.300717 0.316453 O\n0.767353 0.699283 0.183547 O\n0.932550 0.431589 0.750222 O\n0.432550 0.568411 0.749778 O\n0.067450 0.568411 0.249778 O\n0.567450 0.431589 0.250222 O\n0.922085 0.204785 0.603295 O\n0.422085 0.795215 0.896705 O\n0.077915 0.795215 0.396705 O\n0.577915 0.204785 0.103295 O\n0.757641 0.163594 0.967205 O\n0.257641 0.836406 0.532795 O\n0.242359 0.836406 0.032795 O\n0.742359 0.163594 0.467205 O\n",
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"formula_full": "Fe4 P12 H8 O40",
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"updated_at": "2021-11-28T01:36:44.896000Z",
"spacegroup": 14
},
{
"id": "mp-19967",
"created_at": "2022-09-04T14:44:50.940050Z",
"structure_string": "Lu4 Mn4 Si4\n1.0\n4.012262 0.000000 0.000000\n0.000000 6.792237 0.000000\n0.000000 0.000000 7.530043\nLu Mn Si\n4 4 4\ndirect\n0.250000 0.514285 0.185375 Lu\n0.750000 0.485715 0.814625 Lu\n0.250000 0.014285 0.314625 Lu\n0.750000 0.985715 0.685375 Lu\n0.750000 0.859319 0.058373 Mn\n0.250000 0.140681 0.941627 Mn\n0.750000 0.359319 0.441627 Mn\n0.250000 0.640681 0.558373 Mn\n0.250000 0.784282 0.885511 Si\n0.750000 0.215718 0.114489 Si\n0.250000 0.284282 0.614489 Si\n0.750000 0.715718 0.385511 Si\n",
"nsites": 12,
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"elements": [
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"density": 8.350515887728175,
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"formula_full": "Lu4 Mn4 Si4",
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"energy": -82.76100925,
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},
{
"id": "mp-1188480",
"created_at": "2022-09-04T14:44:51.477020Z",
"structure_string": "Mn10 Si6\n1.0\n0.000000 0.000000 4.500347\n6.513643 0.009553 0.000000\n-0.032981 12.747560 0.000000\nMn Si\n10 6\ndirect\n0.500097 0.000356 0.347475 Mn\n0.000097 0.999644 0.652525 Mn\n0.499903 0.999644 0.652525 Mn\n0.999903 0.000356 0.347475 Mn\n0.250000 0.288148 0.499993 Mn\n0.750000 0.711852 0.500007 Mn\n0.250000 0.634459 0.634081 Mn\n0.750000 0.365541 0.365919 Mn\n0.250000 0.635347 0.364842 Mn\n0.750000 0.364653 0.635158 Mn\n0.750000 0.109044 0.500196 Si\n0.250000 0.890956 0.499804 Si\n0.750000 0.700588 0.301780 Si\n0.250000 0.299412 0.698220 Si\n0.750000 0.700350 0.698049 Si\n0.250000 0.299650 0.301951 Si\n",
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"elements": [
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"chemical_system": "Mn-Si",
"density": 3.1901449920815317,
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"volume": 373.6789777079784,
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"formula_full": "Mn10 Si6",
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{
"id": "mp-758359",
"created_at": "2022-09-04T14:44:50.466888Z",
"structure_string": "Li4 Cr2 Si8 O22\n1.0\n-5.313675 5.313675 3.846208\n5.313675 -5.313675 3.846208\n5.313675 5.313675 -3.846208\nLi Cr Si O\n4 2 8 22\ndirect\n0.655152 0.621338 0.276490 Li\n0.378662 0.655152 0.033815 Li\n0.621338 0.344848 0.966185 Li\n0.344848 0.378662 0.723510 Li\n0.244660 0.244660 0.000000 Cr\n0.755340 0.755340 0.000000 Cr\n0.499860 0.177804 0.285551 Si\n0.107748 0.785691 0.285551 Si\n0.177804 0.892252 0.677943 Si\n0.785691 0.500140 0.677943 Si\n0.822196 0.107748 0.322057 Si\n0.214309 0.499860 0.322057 Si\n0.892252 0.214309 0.714449 Si\n0.500140 0.822196 0.714449 Si\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.454106 0.214872 0.107947 O\n0.893075 0.653842 0.107947 O\n0.285976 0.037416 0.323393 O\n0.677465 0.410132 0.459651 O\n0.049519 0.782187 0.459651 O\n0.589868 0.049519 0.267332 O\n0.217813 0.677465 0.267332 O\n0.214872 0.106925 0.760767 O\n0.653842 0.545894 0.760767 O\n0.962584 0.285976 0.248560 O\n0.037416 0.714024 0.751440 O\n0.346158 0.454106 0.239233 O\n0.785128 0.893075 0.239233 O\n0.782187 0.322535 0.732668 O\n0.410132 0.950481 0.732668 O\n0.950481 0.217813 0.540349 O\n0.322535 0.589868 0.540349 O\n0.714024 0.962584 0.676607 O\n0.106925 0.346158 0.892053 O\n0.545894 0.785128 0.892053 O\n",
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"elements": [
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"formula_full": "Li4 Cr2 Si8 O22",
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{
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"structure_string": "Fe18 O18 F18\n1.0\n3.092407 0.000000 0.000000\n0.000000 14.190431 0.000000\n0.000000 0.023300 14.226524\nFe O F\n18 18 18\ndirect\n0.000000 0.004122 0.984474 Fe\n0.000000 0.988285 0.667851 Fe\n0.000000 0.990573 0.346587 Fe\n0.500000 0.847404 0.834942 Fe\n0.500000 0.839556 0.509774 Fe\n0.500000 0.849106 0.175963 Fe\n0.000000 0.658583 0.006455 Fe\n0.000000 0.665064 0.658714 Fe\n0.000000 0.660244 0.330760 Fe\n0.500000 0.499207 0.515186 Fe\n0.500000 0.499998 0.813239 Fe\n0.500000 0.510549 0.169897 Fe\n0.000000 0.321272 0.000466 Fe\n0.000000 0.342319 0.663639 Fe\n0.000000 0.319986 0.337146 Fe\n0.500000 0.171006 0.843634 Fe\n0.500000 0.162272 0.486190 Fe\n0.500000 0.178035 0.170065 Fe\n0.500000 0.937646 0.733341 O\n0.500000 0.926486 0.398283 O\n0.000000 0.894093 0.904383 O\n0.000000 0.901013 0.564747 O\n0.000000 0.901609 0.231169 O\n0.500000 0.732555 0.601383 O\n0.500000 0.605771 0.729360 O\n0.500000 0.601618 0.064562 O\n0.000000 0.563359 0.561598 O\n0.000000 0.565952 0.232966 O\n0.000000 0.430740 0.769321 O\n0.500000 0.392156 0.599168 O\n0.500000 0.272674 0.403227 O\n0.500000 0.267310 0.063668 O\n0.000000 0.236479 0.893046 O\n0.000000 0.231856 0.232329 O\n0.000000 0.100215 0.433764 O\n0.500000 0.066367 0.932817 O\n0.500000 0.935636 0.064488 F\n0.000000 0.769939 0.774017 F\n0.000000 0.760557 0.429487 F\n0.000000 0.771114 0.100661 F\n0.500000 0.727815 0.936146 F\n0.500000 0.732345 0.264649 F\n0.500000 0.598463 0.398857 F\n0.000000 0.566558 0.897632 F\n0.000000 0.438370 0.428258 F\n0.000000 0.436011 0.102233 F\n0.500000 0.404562 0.939052 F\n0.500000 0.399260 0.265868 F\n0.500000 0.262884 0.727818 F\n0.000000 0.226883 0.568723 F\n0.000000 0.104544 0.765235 F\n0.000000 0.096861 0.102720 F\n0.500000 0.069000 0.604467 F\n0.500000 0.063722 0.265577 F\n",
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{
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"structure_string": "Cr19 S30\n1.0\n8.881151 0.000000 0.000000\n4.037145 9.580222 0.000000\n3.236005 0.486309 10.224471\nCr S\n19 30\ndirect\n0.797156 0.102823 0.798482 Cr\n0.000000 0.500000 0.000000 Cr\n0.202844 0.897177 0.201518 Cr\n0.603825 0.699977 0.601818 Cr\n0.396175 0.300023 0.398182 Cr\n0.022414 0.822343 0.986281 Cr\n0.223812 0.229243 0.189096 Cr\n0.416413 0.633342 0.384462 Cr\n0.795901 0.436461 0.802596 Cr\n0.620381 0.028253 0.585498 Cr\n0.977586 0.177657 0.013719 Cr\n0.204099 0.563539 0.197404 Cr\n0.379619 0.971747 0.414502 Cr\n0.776188 0.770757 0.810904 Cr\n0.583587 0.366658 0.615538 Cr\n0.293249 0.101507 0.803153 Cr\n0.105838 0.696195 0.601837 Cr\n0.894162 0.303805 0.398163 Cr\n0.706751 0.898493 0.196847 Cr\n0.206739 0.266182 0.968142 S\n0.004796 0.864932 0.767519 S\n0.801815 0.465453 0.570289 S\n0.602758 0.065909 0.365909 S\n0.404016 0.669687 0.168237 S\n0.008705 0.200369 0.779633 S\n0.818270 0.794375 0.576403 S\n0.609893 0.397177 0.376573 S\n0.414867 0.994506 0.179744 S\n0.212772 0.594054 0.974373 S\n0.206856 0.942928 0.972997 S\n0.003622 0.545033 0.773233 S\n0.811277 0.142566 0.568188 S\n0.606817 0.747778 0.371636 S\n0.412924 0.338639 0.173795 S\n0.397242 0.934091 0.634091 S\n0.198185 0.534547 0.429711 S\n0.995204 0.135068 0.232481 S\n0.793261 0.733818 0.031858 S\n0.595984 0.330313 0.831763 S\n0.585133 0.005494 0.820256 S\n0.390107 0.602823 0.623427 S\n0.181730 0.205625 0.423597 S\n0.991295 0.799631 0.220367 S\n0.787228 0.405946 0.025627 S\n0.393183 0.252222 0.628364 S\n0.188723 0.857434 0.431812 S\n0.996378 0.454967 0.226767 S\n0.793144 0.057072 0.027003 S\n0.587076 0.661361 0.826205 S\n",
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{
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"structure_string": "Mn6 O5 F7\n1.0\n4.794192 0.000000 0.000000\n0.522350 5.725114 0.000000\n0.405983 0.700947 7.866060\nMn O F\n6 5 7\ndirect\n0.533214 0.522399 0.011244 Mn\n0.515549 0.828405 0.647714 Mn\n0.475510 0.169926 0.348316 Mn\n0.996865 0.334553 0.669504 Mn\n0.988905 0.659863 0.323012 Mn\n0.994958 0.987681 0.005334 Mn\n0.830042 0.716353 0.097552 O\n0.704186 0.542028 0.761776 O\n0.695343 0.874963 0.427860 O\n0.298796 0.126410 0.572283 O\n0.303334 0.462091 0.238068 O\n0.801858 0.362569 0.442070 F\n0.799547 0.043525 0.781110 F\n0.692073 0.195495 0.120955 F\n0.307629 0.804062 0.874391 F\n0.177939 0.625690 0.551478 F\n0.208573 0.966530 0.217223 F\n0.175680 0.277455 0.910112 F\n",
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{
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{
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{
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{
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]
}