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{
"id": "mp-752421",
"created_at": "2022-09-04T14:47:24.775173Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.233702 5.197093 6.743084\n-0.200244 -5.185955 6.732462\n8.838668 0.022768 0.021802\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.488120 0.263321 0.914753 Na\n0.987902 0.763566 0.914689 Na\n0.134362 0.874342 0.266042 Na\n0.634357 0.374606 0.266436 Na\n0.375264 0.117091 0.263925 Na\n0.874838 0.617063 0.264208 Na\n0.864039 0.127484 0.728765 Na\n0.363648 0.628323 0.728413 Na\n0.621392 0.884058 0.731041 Na\n0.121957 0.384572 0.731099 Na\n0.512895 0.738426 0.106395 Li\n0.012796 0.236964 0.106041 Li\n0.763196 0.986504 0.343552 Co\n0.262768 0.486333 0.343830 Co\n0.737137 0.518881 0.648061 Co\n0.236608 0.020517 0.645820 Co\n0.484841 0.764551 0.410182 P\n0.984343 0.265045 0.410352 P\n0.513126 0.237194 0.582828 P\n0.012933 0.737405 0.582612 P\n0.731017 0.018726 0.059045 C\n0.231387 0.518309 0.058988 C\n0.272208 0.977653 0.948937 C\n0.772228 0.477844 0.949906 C\n0.320977 0.930341 0.081808 O\n0.820798 0.429812 0.082594 O\n0.844506 0.905451 0.116248 O\n0.344079 0.404316 0.116174 O\n0.631987 0.119353 0.154104 O\n0.132648 0.619306 0.154021 O\n0.444840 0.303518 0.430412 O\n0.945114 0.803056 0.429906 O\n0.335484 0.912526 0.444111 O\n0.835962 0.413922 0.443173 O\n0.661518 0.086662 0.550977 O\n0.162048 0.587336 0.551153 O\n0.553582 0.696938 0.562519 O\n0.051776 0.197710 0.563412 O\n0.348334 0.895997 0.828748 O\n0.848285 0.396260 0.829611 O\n0.150447 0.102704 0.931560 O\n0.651135 0.603535 0.932499 O\n0.716707 0.031282 0.914831 O\n0.217367 0.531372 0.914751 O\n0.431745 0.635383 0.309295 O\n0.931495 0.135515 0.309614 O\n0.613419 0.819176 0.308680 O\n0.114132 0.318150 0.309067 O\n0.382066 0.183035 0.682706 O\n0.882517 0.681903 0.682169 O\n0.567899 0.367733 0.680159 O\n0.065771 0.868924 0.679778 O\n",
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],
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"density": 2.952838937560409,
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"volume": 618.2701972652495,
"volume_molar": 7.1602118377775,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -358.99870324,
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"updated_at": "2021-11-28T01:38:05.369000Z",
"spacegroup": 6
},
{
"id": "mp-849792",
"created_at": "2022-09-04T14:47:24.694641Z",
"structure_string": "Mn11 Fe1 P12 O48\n1.0\n18.103403 0.000000 0.000000\n0.000000 4.929780 0.000000\n0.000000 0.019292 9.829600\nMn Fe P O\n11 1 12 48\ndirect\n0.000000 0.930132 0.284511 Mn\n0.666335 0.930136 0.284426 Mn\n0.333665 0.930136 0.284426 Mn\n0.667201 0.567697 0.783120 Mn\n0.332799 0.567697 0.783120 Mn\n0.000000 0.569941 0.784204 Mn\n0.166770 0.430435 0.215553 Mn\n0.833230 0.430435 0.215553 Mn\n0.500000 0.431443 0.215890 Mn\n0.167004 0.071035 0.714843 Mn\n0.832996 0.071035 0.714843 Mn\n0.500000 0.041737 0.724536 Fe\n0.166777 0.915044 0.400627 P\n0.833223 0.915044 0.400627 P\n0.500000 0.913371 0.400025 P\n0.166737 0.584831 0.900599 P\n0.833263 0.584831 0.900599 P\n0.500000 0.587060 0.903913 P\n0.000000 0.415470 0.099395 P\n0.666584 0.416114 0.099270 P\n0.333416 0.416114 0.099270 P\n0.000000 0.085332 0.598961 P\n0.665286 0.084999 0.599356 P\n0.334714 0.084999 0.599356 P\n0.166820 0.853672 0.554980 O\n0.833180 0.853672 0.554980 O\n0.500000 0.850768 0.552991 O\n0.233446 0.772532 0.329352 O\n0.099995 0.772312 0.329367 O\n0.900005 0.772312 0.329367 O\n0.766554 0.772532 0.329352 O\n0.566758 0.771823 0.327480 O\n0.433242 0.771823 0.327480 O\n0.000000 0.774413 0.618522 O\n0.666297 0.773205 0.618288 O\n0.333703 0.773205 0.618288 O\n0.000000 0.726219 0.118853 O\n0.333102 0.726633 0.118580 O\n0.666898 0.726633 0.118580 O\n0.233626 0.727914 0.828952 O\n0.100115 0.727881 0.828650 O\n0.766374 0.727914 0.828952 O\n0.565814 0.735598 0.829662 O\n0.899885 0.727881 0.828650 O\n0.434186 0.735598 0.829662 O\n0.166638 0.646190 0.054357 O\n0.833362 0.646190 0.054357 O\n0.500000 0.655622 0.056506 O\n0.000000 0.354303 0.945201 O\n0.665954 0.355175 0.944974 O\n0.334046 0.355175 0.944974 O\n0.066737 0.272436 0.170841 O\n0.933263 0.272436 0.170841 O\n0.733323 0.272625 0.170524 O\n0.400164 0.273122 0.170294 O\n0.266677 0.272625 0.170524 O\n0.599836 0.273122 0.170294 O\n0.166919 0.274204 0.880759 O\n0.833081 0.274204 0.880759 O\n0.500000 0.280622 0.882566 O\n0.166731 0.225945 0.381289 O\n0.500000 0.224025 0.380128 O\n0.833269 0.225945 0.381289 O\n0.066747 0.227918 0.670546 O\n0.933253 0.227918 0.670546 O\n0.732247 0.226763 0.671639 O\n0.267753 0.226763 0.671639 O\n0.401873 0.223621 0.670649 O\n0.598127 0.223621 0.670649 O\n0.000000 0.146898 0.444982 O\n0.666080 0.146463 0.445433 O\n0.333920 0.146463 0.445433 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.40686189591886,
"density_atomic": 0.0820746223801328,
"volume": 877.2504571087557,
"volume_molar": 7.337396853448984,
"formula_full": "Mn11 Fe1 P12 O48",
"formula_reduced": "Mn11Fe(PO4)12",
"formula_anonymous": "AB11C12D48",
"energy": -586.4591063700001,
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"updated_at": "2021-11-28T01:38:08.076000Z",
"spacegroup": 6
},
{
"id": "mp-1220791",
"created_at": "2022-09-04T14:47:24.364930Z",
"structure_string": "Nd14 Zn43 Sn3\n1.0\n4.472431 0.000000 0.000000\n0.000000 15.486714 0.000000\n0.000000 0.035296 17.323371\nNd Zn Sn\n14 43 3\ndirect\n0.500000 0.331893 0.318569 Nd\n0.500000 0.669846 0.681396 Nd\n0.500000 0.829880 0.181760 Nd\n0.500000 0.169141 0.817677 Nd\n0.500000 0.085658 0.246374 Nd\n0.500000 0.915364 0.754483 Nd\n0.500000 0.585112 0.255354 Nd\n0.500000 0.414680 0.745757 Nd\n0.000000 0.337627 0.044048 Nd\n0.000000 0.662253 0.956380 Nd\n0.000000 0.836532 0.455604 Nd\n0.000000 0.162809 0.543829 Nd\n0.500000 0.500306 0.499344 Nd\n0.500000 0.999810 0.999388 Nd\n0.000000 0.195251 0.358195 Zn\n0.000000 0.805075 0.641499 Zn\n0.000000 0.694948 0.141739 Zn\n0.000000 0.305008 0.858331 Zn\n0.000000 0.145481 0.097950 Zn\n0.000000 0.854359 0.901966 Zn\n0.000000 0.637758 0.400329 Zn\n0.000000 0.353899 0.597557 Zn\n0.000000 0.424027 0.215733 Zn\n0.000000 0.578297 0.788871 Zn\n0.000000 0.921200 0.289070 Zn\n0.000000 0.078375 0.710944 Zn\n0.000000 0.243897 0.218928 Zn\n0.000000 0.756396 0.781222 Zn\n0.000000 0.742864 0.281399 Zn\n0.000000 0.256626 0.719177 Zn\n0.000000 0.346727 0.446843 Zn\n0.000000 0.658325 0.549574 Zn\n0.000000 0.841892 0.050423 Zn\n0.000000 0.158116 0.949458 Zn\n0.500000 0.427324 0.140845 Zn\n0.500000 0.572810 0.859233 Zn\n0.500000 0.926809 0.359973 Zn\n0.500000 0.073208 0.640777 Zn\n0.500000 0.251810 0.146522 Zn\n0.500000 0.748737 0.853356 Zn\n0.500000 0.752064 0.353081 Zn\n0.500000 0.248428 0.646741 Zn\n0.000000 0.034058 0.401688 Zn\n0.000000 0.966016 0.598498 Zn\n0.000000 0.533090 0.098676 Zn\n0.000000 0.465715 0.901638 Zn\n0.500000 0.148639 0.418858 Zn\n0.500000 0.851589 0.580738 Zn\n0.500000 0.648629 0.081268 Zn\n0.500000 0.351529 0.919625 Zn\n0.500000 0.500049 0.000149 Zn\n0.500000 0.000133 0.500080 Zn\n0.500000 0.201492 0.006512 Zn\n0.500000 0.798964 0.993291 Zn\n0.500000 0.701272 0.492785 Zn\n0.500000 0.299643 0.506226 Zn\n0.000000 0.480424 0.357750 Zn\n0.000000 0.518306 0.641800 Sn\n0.000000 0.981611 0.142583 Sn\n0.000000 0.018218 0.858135 Sn\n",
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"elements": [
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"Zn",
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],
"chemical_system": "Nd-Sn-Zn",
"density": 7.179968202295265,
"density_atomic": 0.0500052861476265,
"volume": 1199.8731458683574,
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"formula_full": "Nd14 Zn43 Sn3",
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"energy": -156.14339514,
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"updated_at": "2021-11-28T01:38:07.851000Z",
"spacegroup": 6
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{
"id": "mp-1234779",
"created_at": "2022-09-04T14:47:24.276735Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.066835 0.000068 -1.182403\n0.000239 8.945232 0.000940\n-0.850767 0.000672 8.620360\nMg V H O\n1 6 6 18\ndirect\n0.632381 0.247130 0.695762 Mg\n0.504281 0.453874 0.166582 V\n0.512018 0.939176 0.829589 V\n0.511948 0.554834 0.829666 V\n0.504301 0.039946 0.166511 V\n0.949707 0.246960 0.070461 V\n0.059100 0.746962 0.947415 V\n0.037693 0.161169 0.599449 H\n0.789538 0.246875 0.356785 H\n0.037559 0.333077 0.599277 H\n0.910014 0.655121 0.408653 H\n0.141667 0.746967 0.569847 H\n0.909765 0.838715 0.408577 H\n0.663441 0.409218 0.001399 O\n0.350558 0.899627 0.001649 O\n0.350594 0.594310 0.001742 O\n0.663601 0.084658 0.001374 O\n0.208360 0.392232 0.197191 O\n0.815655 0.897581 0.802479 O\n0.815607 0.596328 0.802557 O\n0.208368 0.101624 0.197084 O\n0.699159 0.246890 0.235975 O\n0.339791 0.747075 0.753865 O\n0.981006 0.247162 0.882667 O\n0.937184 0.747050 0.098573 O\n0.691233 0.541299 0.333793 O\n0.373789 0.071452 0.680654 O\n0.373637 0.422675 0.680672 O\n0.691045 0.952351 0.333732 O\n0.908968 0.247097 0.562097 O\n0.034280 0.746944 0.447986 O\n",
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"formula_full": "Mg1 V6 H6 O18",
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{
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"structure_string": "Ba6 Y1 Tl3 Cu6 O21\n1.0\n13.321014 0.000000 0.000000\n0.000000 3.719512 0.000000\n0.000000 0.023409 11.318582\nBa Y Tl Cu O\n6 1 3 6 21\ndirect\n0.209697 0.501813 0.166915 Ba\n0.208060 0.502290 0.499959 Ba\n0.208782 0.503831 0.833323 Ba\n0.790303 0.501813 0.166915 Ba\n0.791940 0.502290 0.499959 Ba\n0.791218 0.503831 0.833323 Ba\n0.500000 0.502647 0.166548 Y\n0.000000 0.998590 0.003025 Tl\n0.000000 0.019802 0.337030 Tl\n0.000000 0.010233 0.671866 Tl\n0.390462 0.003199 0.983555 Cu\n0.389942 0.001107 0.348485 Cu\n0.394953 0.000491 0.665949 Cu\n0.610058 0.001107 0.348485 Cu\n0.605047 0.000491 0.665949 Cu\n0.609538 0.003199 0.983555 Cu\n0.157175 0.001682 0.001677 O\n0.157773 0.000595 0.330815 O\n0.154760 0.003091 0.666828 O\n0.381469 0.504695 0.010303 O\n0.380952 0.503069 0.322472 O\n0.368317 0.501122 0.666500 O\n0.392610 0.002757 0.166043 O\n0.360704 0.001799 0.507876 O\n0.361974 0.005813 0.825158 O\n0.607390 0.002757 0.166043 O\n0.639296 0.001799 0.507876 O\n0.638026 0.005813 0.825158 O\n0.000000 0.486434 0.163884 O\n0.000000 0.482559 0.492014 O\n0.000000 0.510585 0.832677 O\n0.618531 0.504695 0.010303 O\n0.619048 0.503069 0.322472 O\n0.631683 0.501122 0.666500 O\n0.842825 0.001682 0.001677 O\n0.842227 0.000595 0.330815 O\n0.845240 0.003091 0.666828 O\n",
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"formula_full": "Ba6 Y1 Tl3 Cu6 O21",
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{
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"structure_string": "Li6 V1 Cr1 P2 C2 O14\n1.0\n6.531578 0.000000 0.000000\n0.000000 4.996754 0.000000\n0.000000 0.691227 8.536317\nLi V Cr P C O\n6 1 1 2 2 14\ndirect\n0.500000 0.760801 0.090899 Li\n0.274424 0.247265 0.275155 Li\n0.725576 0.247265 0.275155 Li\n0.779408 0.753079 0.724875 Li\n0.220592 0.753079 0.724875 Li\n0.000000 0.240983 0.905418 Li\n0.500000 0.207169 0.670324 V\n0.000000 0.784160 0.335907 Cr\n0.500000 0.717128 0.412835 P\n0.000000 0.281092 0.590521 P\n0.000000 0.705965 0.031225 C\n0.500000 0.298896 0.964689 C\n0.000000 0.952866 0.064610 O\n0.500000 0.354029 0.110896 O\n0.000000 0.515653 0.145640 O\n0.313540 0.824302 0.311308 O\n0.686460 0.824302 0.311308 O\n0.000000 0.188631 0.421542 O\n0.500000 0.404244 0.429003 O\n0.000000 0.594059 0.579150 O\n0.500000 0.818376 0.578017 O\n0.183908 0.169708 0.690398 O\n0.816092 0.169708 0.690398 O\n0.500000 0.492319 0.853425 O\n0.000000 0.640990 0.887295 O\n0.500000 0.053928 0.925132 O\n",
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},
{
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