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{
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{
"id": "mp-1194979",
"created_at": "2022-09-04T14:41:11.738505Z",
"structure_string": "K4 Nb6 H22 C10 Cl12 O16\n1.0\n9.638772 0.000000 0.000000\n1.457850 9.650076 0.000000\n2.338064 2.632354 12.497234\nK Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.306789 0.046533 0.855123 K\n0.693211 0.953467 0.144877 K\n0.735798 0.957748 0.769736 K\n0.264202 0.042252 0.230264 K\n0.850456 0.396631 0.615298 Nb\n0.149544 0.603369 0.384702 Nb\n0.016689 0.632155 0.601191 Nb\n0.983311 0.367845 0.398809 Nb\n0.838357 0.642792 0.438031 Nb\n0.161643 0.357208 0.561969 Nb\n0.533277 0.402882 0.790152 H\n0.466723 0.597118 0.209848 H\n0.229775 0.803343 0.699377 H\n0.770225 0.196657 0.300623 H\n0.528851 0.862405 0.481879 H\n0.471149 0.137595 0.518121 H\n0.953122 0.867936 0.925438 H\n0.046878 0.132064 0.074562 H\n0.925093 0.641917 0.939720 H\n0.074907 0.358083 0.060280 H\n0.940410 0.660414 0.071450 H\n0.059590 0.339586 0.928550 H\n0.769493 0.660215 0.036035 H\n0.230507 0.339785 0.963965 H\n0.517634 0.796358 0.980398 H\n0.482366 0.203642 0.019602 H\n0.482094 0.701829 0.793450 H\n0.517906 0.298171 0.206550 H\n0.547041 0.591094 0.908274 H\n0.452959 0.408906 0.091726 H\n0.365801 0.671894 0.918026 H\n0.634199 0.328106 0.081974 H\n0.584062 0.291521 0.802394 C\n0.415938 0.708479 0.197606 C\n0.123122 0.816003 0.748048 C\n0.876878 0.183997 0.251952 C\n0.564955 0.879469 0.394197 C\n0.435045 0.120531 0.605803 C\n0.875670 0.694171 0.006281 C\n0.124330 0.305829 0.993719 C\n0.476187 0.686883 0.880386 C\n0.523813 0.313117 0.119614 C\n0.842661 0.532577 0.756387 Cl\n0.157339 0.467423 0.243613 Cl\n0.831146 0.826531 0.543826 Cl\n0.168854 0.173469 0.456174 Cl\n0.633200 0.547874 0.564153 Cl\n0.366800 0.452126 0.435847 Cl\n0.803915 0.222209 0.516267 Cl\n0.196085 0.777791 0.483733 Cl\n0.013771 0.209889 0.711310 Cl\n0.986229 0.790111 0.288690 Cl\n0.211371 0.488375 0.692468 Cl\n0.788629 0.511625 0.307532 Cl\n0.699601 0.265477 0.740502 O\n0.300399 0.734523 0.259498 O\n0.525291 0.198981 0.874556 O\n0.474709 0.801019 0.125444 O\n0.020163 0.774803 0.716632 O\n0.979837 0.225197 0.283368 O\n0.111447 0.870353 0.828820 O\n0.888553 0.129647 0.171180 O\n0.675307 0.798101 0.361635 O\n0.324693 0.201899 0.638365 O\n0.499871 0.973737 0.332527 O\n0.500129 0.026263 0.667473 O\n0.860805 0.845865 0.970971 O\n0.139195 0.154135 0.029029 O\n0.519842 0.810555 0.902361 O\n0.480158 0.189445 0.097639 O\n",
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},
{
"id": "mp-1196541",
"created_at": "2022-09-04T14:40:11.440898Z",
"structure_string": "K20 Li2 Zr12 H8 O4 F70\n1.0\n7.661713 0.000000 0.000000\n0.000000 11.245528 0.000000\n-2.669702 0.000000 20.653114\nK Li Zr H O F\n20 2 12 8 4 70\ndirect\n0.255454 0.669419 0.007508 K\n0.744546 0.169419 0.992492 K\n0.884635 0.671889 0.283783 K\n0.115365 0.171889 0.716217 K\n0.220572 0.688604 0.456659 K\n0.779428 0.188604 0.543341 K\n0.713386 0.671698 0.734211 K\n0.286614 0.171698 0.265789 K\n0.794447 0.821860 0.050609 K\n0.205553 0.321860 0.949391 K\n0.494048 0.866461 0.878232 K\n0.505952 0.366461 0.121768 K\n0.173482 0.822416 0.712376 K\n0.826518 0.322416 0.287624 K\n0.807400 0.842144 0.553291 K\n0.192600 0.342144 0.446709 K\n0.538910 0.881550 0.368941 K\n0.461090 0.381550 0.631059 K\n0.233003 0.824614 0.192006 K\n0.766997 0.324614 0.807994 K\n0.986538 0.669889 0.870363 Li\n0.013462 0.169889 0.129637 Li\n0.010961 0.469118 0.128328 Zr\n0.989039 0.969118 0.871672 Zr\n0.700088 0.526794 0.946840 Zr\n0.299912 0.026794 0.053160 Zr\n0.276909 0.518361 0.798725 Zr\n0.723091 0.018361 0.201275 Zr\n0.376736 0.529051 0.298555 Zr\n0.623264 0.029051 0.701445 Zr\n0.002268 0.506892 0.605966 Zr\n0.997732 0.006892 0.394034 Zr\n0.706623 0.516363 0.447982 Zr\n0.293377 0.016363 0.552018 Zr\n0.440041 0.730458 0.601709 H\n0.559959 0.230458 0.398291 H\n0.535063 0.621653 0.574003 H\n0.464937 0.121653 0.425997 H\n0.529100 0.648403 0.162308 H\n0.470900 0.148403 0.837692 H\n0.637480 0.614024 0.106213 H\n0.362520 0.114024 0.893787 H\n0.548490 0.682303 0.607785 O\n0.451510 0.182303 0.392215 O\n0.528678 0.652034 0.114683 O\n0.471322 0.152034 0.885317 O\n0.804222 0.524710 0.051279 F\n0.195778 0.024710 0.948721 F\n0.197900 0.538594 0.209815 F\n0.802100 0.038594 0.790185 F\n0.176556 0.458776 0.059280 F\n0.823444 0.958776 0.940720 F\n0.832625 0.490949 0.193726 F\n0.167375 0.990949 0.806274 F\n0.157168 0.324735 0.167305 F\n0.842832 0.824735 0.832695 F\n0.858499 0.318206 0.101420 F\n0.141501 0.818206 0.898580 F\n0.026032 0.652326 0.120282 F\n0.973968 0.152326 0.879718 F\n0.487546 0.465484 0.873662 F\n0.512454 0.965484 0.126338 F\n0.557330 0.677852 0.956354 F\n0.442670 0.177852 0.043646 F\n0.839880 0.373659 0.939383 F\n0.160120 0.873659 0.060617 F\n0.523454 0.435246 0.994964 F\n0.476546 0.935246 0.005036 F\n0.910265 0.646791 0.960740 F\n0.089735 0.146791 0.039260 F\n0.774292 0.560485 0.854881 F\n0.225708 0.060485 0.145119 F\n0.188701 0.518285 0.692964 F\n0.811299 0.018285 0.307036 F\n0.407536 0.675029 0.793194 F\n0.592464 0.175029 0.206806 F\n0.139344 0.361353 0.797275 F\n0.860656 0.861353 0.202725 F\n0.473591 0.440197 0.752699 F\n0.526409 0.940197 0.247301 F\n0.188673 0.545526 0.888480 F\n0.811327 0.045526 0.111520 F\n0.057252 0.630660 0.781926 F\n0.942748 0.130660 0.218074 F\n0.651105 0.553514 0.342011 F\n0.348895 0.053514 0.657989 F\n0.417060 0.494010 0.401143 F\n0.582940 0.994010 0.598857 F\n0.254951 0.681649 0.325343 F\n0.745049 0.181649 0.674657 F\n0.485608 0.386372 0.260346 F\n0.514392 0.886372 0.739654 F\n0.493024 0.648551 0.240107 F\n0.506976 0.148551 0.759893 F\n0.167686 0.424615 0.315088 F\n0.832314 0.924615 0.684912 F\n0.851153 0.612564 0.529327 F\n0.148847 0.112564 0.470673 F\n0.897276 0.403323 0.520256 F\n0.102724 0.903323 0.479744 F\n0.796668 0.462128 0.653480 F\n0.203332 0.962128 0.346520 F\n0.212909 0.536130 0.556561 F\n0.787091 0.036130 0.443439 F\n0.981647 0.677572 0.638606 F\n0.018353 0.177572 0.361394 F\n0.097316 0.336003 0.623369 F\n0.902684 0.836003 0.376631 F\n0.947078 0.545436 0.417163 F\n0.052922 0.045436 0.582837 F\n0.563994 0.464396 0.519920 F\n0.436006 0.964396 0.480080 F\n0.708357 0.346917 0.409767 F\n0.291643 0.846917 0.590233 F\n0.596176 0.684251 0.445920 F\n0.403824 0.184251 0.554080 F\n",
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{
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"energy_per_atom": -5.968771628888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34188932,
"band_gap": 1.0064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
}
]
}