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{
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"results": [
{
"id": "mp-22918",
"created_at": "2022-09-04T14:46:54.744819Z",
"structure_string": "Pu2 Cl6\n1.0\n3.728121 -6.457295 0.000000\n3.728121 6.457295 0.000000\n0.000000 0.000000 4.242903\nPu Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.608414 0.694819 0.750000 Cl\n0.913595 0.608414 0.250000 Cl\n0.391586 0.305181 0.250000 Cl\n0.086405 0.391586 0.750000 Cl\n0.305181 0.913595 0.750000 Cl\n0.694819 0.086405 0.250000 Cl\n",
"nsites": 8,
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"elements": [
"Pu",
"Cl"
],
"chemical_system": "Cl-Pu",
"density": 5.695851335974257,
"density_atomic": 0.039161224350023595,
"volume": 204.2837049346538,
"volume_molar": 15.377815326134897,
"formula_full": "Pu2 Cl6",
"formula_reduced": "PuCl3",
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"energy": -58.74674769,
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"spacegroup": 176
},
{
"id": "mp-1213819",
"created_at": "2022-09-04T14:45:23.987237Z",
"structure_string": "Co2 Se2 Cl2 O12\n1.0\n6.765291 0.000000 0.000000\n2.364301 6.659755 0.000000\n2.922562 2.458064 6.447625\nCo Se Cl O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.787237 0.796763 0.987116 Se\n0.212763 0.203237 0.012884 Se\n0.870911 0.356290 0.383500 Cl\n0.129089 0.643710 0.616500 Cl\n0.759682 0.953572 0.507224 O\n0.240318 0.046428 0.492776 O\n0.574446 0.777972 0.915869 O\n0.425554 0.222028 0.084131 O\n0.880637 0.012286 0.773457 O\n0.119363 0.987714 0.226543 O\n0.511771 0.558842 0.741737 O\n0.488229 0.441158 0.258263 O\n0.672474 0.902927 0.172173 O\n0.327526 0.097073 0.827827 O\n0.775598 0.388245 0.898795 O\n0.224402 0.611755 0.101205 O\n",
"nsites": 18,
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"elements": [
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"Cl",
"O"
],
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"density": 3.079212266097613,
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"volume": 290.49890858205845,
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"formula_full": "Co2 Se2 Cl2 O12",
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"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:37:06.896000Z",
"spacegroup": 2
},
{
"id": "mp-1046039",
"created_at": "2022-09-04T14:46:15.867491Z",
"structure_string": "V10 O14\n1.0\n1.513366 -5.115239 0.000000\n1.513366 5.115239 0.000000\n0.000000 0.000000 18.883801\nV O\n10 14\ndirect\n0.735667 0.264333 0.576063 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.264333 0.735667 0.423938 V\n0.264333 0.735667 0.076062 V\n0.735667 0.264333 0.923938 V\n0.520269 0.479731 0.158304 V\n0.479731 0.520269 0.841696 V\n0.479731 0.520269 0.658304 V\n0.520269 0.479731 0.341696 V\n0.352834 0.647166 0.973774 O\n0.647166 0.352834 0.026226 O\n0.647166 0.352834 0.473774 O\n0.352834 0.647166 0.526226 O\n0.855473 0.144527 0.846719 O\n0.144527 0.855473 0.153281 O\n0.144527 0.855473 0.346719 O\n0.855473 0.144527 0.653281 O\n0.101379 0.898621 0.896766 O\n0.898621 0.101379 0.103234 O\n0.898621 0.101379 0.396766 O\n0.101379 0.898621 0.603234 O\n0.525500 0.474500 0.750000 O\n0.474500 0.525500 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.165475627988402,
"density_atomic": 0.08208842594903647,
"volume": 292.36764772295777,
"volume_molar": 7.336163034407273,
"formula_full": "V10 O14",
"formula_reduced": "V5O7",
"formula_anonymous": "A5B7",
"energy": -214.89506701,
"energy_per_atom": -8.953961125416667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -188.27706701,
"band_gap": 0.5505999999999998,
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"updated_at": "2021-11-28T01:37:25.842000Z",
"spacegroup": 63
},
{
"id": "mp-768549",
"created_at": "2022-09-04T14:44:27.689627Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.998891 -0.189209 0.130308\n-0.204180 8.550251 0.119215\n3.683522 4.243652 6.151044\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.370639 0.209756 0.370058 Li\n0.869679 0.691531 0.040044 Li\n0.868862 0.926419 0.400463 Li\n0.865689 0.259253 0.814026 Li\n0.052013 0.356927 0.298570 Mn\n0.958303 0.644448 0.695571 Mn\n0.559402 0.847312 0.295832 V\n0.433932 0.140478 0.718455 V\n0.255253 0.033985 0.211913 P\n0.245640 0.452107 0.505632 P\n0.251073 0.749239 0.786428 P\n0.754317 0.247213 0.214685 P\n0.753756 0.541652 0.491680 P\n0.748510 0.968787 0.782064 P\n0.089154 0.842784 0.380094 O\n0.274537 0.110133 0.988638 O\n0.223987 0.176456 0.271422 O\n0.214133 0.487361 0.325005 O\n0.092028 0.440338 0.695781 O\n0.096273 0.777155 0.747761 O\n0.426525 0.999366 0.198428 O\n0.294493 0.267666 0.588749 O\n0.416513 0.624903 0.385187 O\n0.204279 0.543179 0.978287 O\n0.283935 0.902358 0.826217 O\n0.421794 0.802010 0.577160 O\n0.573888 0.196027 0.411651 O\n0.733727 0.111298 0.147257 O\n0.806233 0.460607 0.023265 O\n0.578653 0.375196 0.615509 O\n0.721035 0.737829 0.401863 O\n0.575257 0.000135 0.809258 O\n0.894996 0.208591 0.275290 O\n0.893584 0.548418 0.295081 O\n0.801889 0.499824 0.663503 O\n0.795340 0.839339 0.706662 O\n0.730138 0.877062 0.012017 O\n0.899462 0.171962 0.625097 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8952903505020435,
"density_atomic": 0.0818633615026232,
"volume": 464.1881215540159,
"volume_molar": 7.356332123995457,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -294.00622299,
"energy_per_atom": -7.737005868157896,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.408000Z",
"spacegroup": 1
},
{
"id": "mp-775754",
"created_at": "2022-09-04T14:48:13.873541Z",
"structure_string": "Li4 Nb3 V2 Co3 O16\n1.0\n3.044214 5.200819 0.000000\n-3.044214 5.200819 0.000000\n0.000000 0.021616 9.811276\nLi Nb V Co O\n4 3 2 3 16\ndirect\n0.333485 0.333485 0.100158 Li\n0.003966 0.003966 0.002142 Li\n0.975154 0.975154 0.516440 Li\n0.664546 0.664546 0.609314 Li\n0.186525 0.186525 0.767852 Nb\n0.838245 0.351014 0.287350 Nb\n0.351014 0.838245 0.287350 Nb\n0.353913 0.353913 0.514532 V\n0.680653 0.680653 0.995435 V\n0.654514 0.195790 0.790628 Co\n0.195790 0.654514 0.790628 Co\n0.814573 0.814573 0.282958 Co\n0.672699 0.188196 0.399747 O\n0.485800 0.485800 0.656634 O\n0.327237 0.327237 0.901896 O\n0.006890 0.006890 0.706366 O\n0.007628 0.007628 0.188044 O\n0.188196 0.672699 0.399747 O\n0.479544 0.033917 0.653506 O\n0.033917 0.479544 0.653506 O\n0.829595 0.829595 0.913059 O\n0.177961 0.177961 0.393282 O\n0.948236 0.515423 0.143172 O\n0.515423 0.948236 0.143172 O\n0.656331 0.656331 0.409614 O\n0.826737 0.368274 0.911875 O\n0.519575 0.519575 0.166333 O\n0.368274 0.826737 0.911875 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O-V",
"density": 4.495968936481432,
"density_atomic": 0.0901271471248206,
"volume": 310.6722102411797,
"volume_molar": 6.6818277867596345,
"formula_full": "Li4 Nb3 V2 Co3 O16",
"formula_reduced": "Li4Nb3V2Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.13711968,
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"updated_at": "2021-11-28T01:38:35.206000Z",
"spacegroup": 8
},
{
"id": "mp-1177895",
"created_at": "2022-09-04T14:39:45.336655Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n9.211028 -0.186136 0.299807\n-0.203772 8.284144 0.072704\n3.878503 4.082446 6.228178\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.138506 0.078919 0.582578 Li\n0.612739 0.782987 0.668353 Li\n0.961090 0.989274 0.193177 Li\n0.854727 0.241120 0.833336 Li\n0.554261 0.857678 0.293132 Mn\n0.426189 0.147366 0.722235 Mn\n0.048436 0.365863 0.294208 V\n0.951249 0.645821 0.706322 V\n0.245157 0.044936 0.211437 P\n0.240787 0.460426 0.499375 P\n0.249375 0.757698 0.782752 P\n0.750611 0.251379 0.226769 P\n0.752179 0.530497 0.517676 P\n0.744585 0.951671 0.799372 P\n0.085865 0.836553 0.397055 O\n0.241437 0.110900 0.006971 O\n0.187005 0.182397 0.287492 O\n0.193219 0.487182 0.331586 O\n0.084883 0.468385 0.681456 O\n0.121356 0.799543 0.707887 O\n0.415915 0.027972 0.185923 O\n0.249673 0.255534 0.609234 O\n0.415014 0.621913 0.372158 O\n0.184280 0.543202 0.977621 O\n0.264289 0.897498 0.848690 O\n0.433143 0.796304 0.591762 O\n0.575804 0.215627 0.416636 O\n0.737543 0.107820 0.158944 O\n0.824279 0.462860 0.018360 O\n0.568042 0.380472 0.647788 O\n0.748600 0.741234 0.417362 O\n0.584662 0.966235 0.790664 O\n0.890785 0.209518 0.283044 O\n0.893667 0.514527 0.332085 O\n0.800350 0.485188 0.687824 O\n0.793007 0.795023 0.750157 O\n0.724685 0.899025 0.013835 O\n0.906828 0.152071 0.626795 O\n",
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],
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"density": 2.9068684457854093,
"density_atomic": 0.08219072825515965,
"volume": 462.3392541556473,
"volume_molar": 7.327031756312429,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.69760872,
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"updated_at": "2021-11-28T01:34:41.143000Z",
"spacegroup": 1
},
{
"id": "mp-504387",
"created_at": "2022-09-04T14:39:44.154139Z",
"structure_string": "Li12 Mn10 P16 O56\n1.0\n9.222739 0.000000 0.000000\n-4.364979 -9.759443 0.000000\n-3.738484 1.168808 -12.613734\nLi Mn P O\n12 10 16 56\ndirect\n0.878813 0.390280 0.674830 Li\n0.107465 0.138355 0.555164 Li\n0.121187 0.609720 0.325170 Li\n0.500000 0.500000 0.500000 Li\n0.910889 0.870523 0.945109 Li\n0.127621 0.605321 0.830403 Li\n0.089111 0.129477 0.054891 Li\n0.808816 0.991425 0.726018 Li\n0.191184 0.008575 0.273982 Li\n0.872379 0.394679 0.169597 Li\n0.500000 0.500000 0.000000 Li\n0.892535 0.861645 0.444836 Li\n0.901340 0.294178 0.890234 Mn\n0.487990 0.756410 0.068660 Mn\n0.496841 0.760082 0.569840 Mn\n0.512010 0.243590 0.931340 Mn\n0.814148 0.014560 0.240683 Mn\n0.503159 0.239918 0.430160 Mn\n0.185852 0.985440 0.759317 Mn\n0.901363 0.299113 0.394957 Mn\n0.098637 0.700887 0.605043 Mn\n0.098660 0.705822 0.109766 Mn\n0.805891 0.559865 0.898402 P\n0.200473 0.442835 0.602303 P\n0.818129 0.701412 0.709397 P\n0.717244 0.038082 0.971884 P\n0.448642 0.810907 0.813827 P\n0.713890 0.038127 0.469924 P\n0.808759 0.701893 0.210938 P\n0.543324 0.191837 0.682990 P\n0.191241 0.298107 0.789062 P\n0.799527 0.557165 0.397697 P\n0.286110 0.961873 0.530076 P\n0.456676 0.808163 0.317010 P\n0.194109 0.440135 0.101598 P\n0.181871 0.298588 0.290603 P\n0.282756 0.961918 0.028116 P\n0.551358 0.189093 0.186173 P\n0.911842 0.494581 0.373567 O\n0.280909 0.393247 0.211737 O\n0.273326 0.808900 0.760155 O\n0.719091 0.606753 0.788263 O\n0.088158 0.505419 0.626433 O\n0.664632 0.456452 0.440747 O\n0.290936 0.399283 0.712507 O\n0.091927 0.307520 0.531235 O\n0.684180 0.683680 0.606221 O\n0.544584 0.960775 0.882227 O\n0.556639 0.827733 0.237651 O\n0.443361 0.172267 0.762349 O\n0.322797 0.317648 0.894283 O\n0.148124 0.964541 0.576427 O\n0.060923 0.360145 0.299247 O\n0.333020 0.540917 0.061724 O\n0.704837 0.964688 0.072934 O\n0.545217 0.815681 0.736463 O\n0.677203 0.682352 0.105717 O\n0.666980 0.459083 0.938276 O\n0.528546 0.291049 0.599330 O\n0.851876 0.035459 0.423573 O\n0.140728 0.965370 0.066153 O\n0.088885 0.305284 0.029737 O\n0.908073 0.692480 0.468765 O\n0.726674 0.191100 0.239845 O\n0.083667 0.147283 0.238106 O\n0.081791 0.503869 0.124037 O\n0.315820 0.316320 0.393779 O\n0.537538 0.960699 0.382228 O\n0.896441 0.850252 0.267079 O\n0.859272 0.034630 0.933847 O\n0.713569 0.964765 0.570638 O\n0.335368 0.543548 0.559253 O\n0.454783 0.184319 0.263537 O\n0.911115 0.694716 0.970263 O\n0.725653 0.185746 0.479195 O\n0.916333 0.852717 0.761894 O\n0.918209 0.496131 0.875963 O\n0.936008 0.647002 0.203256 O\n0.274325 0.783314 0.263966 O\n0.727405 0.185459 0.979439 O\n0.471454 0.708951 0.400670 O\n0.709064 0.600717 0.287493 O\n0.462462 0.039301 0.617772 O\n0.274347 0.814254 0.520805 O\n0.295163 0.035312 0.927066 O\n0.436760 0.703220 0.893914 O\n0.272595 0.814541 0.020561 O\n0.939077 0.639855 0.700753 O\n0.725675 0.216686 0.736034 O\n0.286431 0.035235 0.429362 O\n0.563240 0.296780 0.106086 O\n0.063992 0.352998 0.796744 O\n0.103559 0.149748 0.732921 O\n0.455416 0.039225 0.117773 O\n",
"nsites": 94,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.960588070156861,
"density_atomic": 0.08279407052036494,
"volume": 1135.3470050355686,
"volume_molar": 7.273637740179387,
"formula_full": "Li12 Mn10 P16 O56",
"formula_reduced": "Li6Mn5(P2O7)4",
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"energy": -723.53633587,
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"updated_at": "2021-11-28T01:34:27.693000Z",
"spacegroup": 2
},
{
"id": "mp-1207500",
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{
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"structure_string": "Ca2 Mn2 P4 O14\n1.0\n6.635497 0.000000 0.000000\n0.885348 6.608392 0.000000\n0.454439 2.709513 6.241492\nCa Mn P O\n2 2 4 14\ndirect\n0.857877 0.274427 0.169687 Ca\n0.142123 0.725573 0.830313 Ca\n0.650474 0.103324 0.767238 Mn\n0.349526 0.896676 0.232762 Mn\n0.145800 0.228483 0.748318 P\n0.854200 0.771517 0.251682 P\n0.630806 0.640391 0.671965 P\n0.369194 0.359609 0.328035 P\n0.773350 0.609304 0.479176 O\n0.226650 0.390696 0.520824 O\n0.980942 0.102705 0.715611 O\n0.019058 0.897295 0.284389 O\n0.582004 0.259164 0.422950 O\n0.417996 0.740836 0.577050 O\n0.369258 0.596496 0.159572 O\n0.630742 0.403504 0.840428 O\n0.930458 0.618786 0.140496 O\n0.069542 0.381214 0.859504 O\n0.674449 0.947193 0.138141 O\n0.325551 0.052807 0.861859 O\n0.266032 0.209065 0.257563 O\n0.733968 0.790935 0.742437 O\n",
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"formula_full": "Ca2 Mn2 P4 O14",
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},
{
"id": "mp-780879",
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"structure_string": "Li2 Mn6 P6 H4 O24\n1.0\n6.304146 6.040778 0.000000\n-6.304146 6.040778 0.000000\n0.000000 2.827029 6.058639\nLi Mn P H O\n2 6 6 4 24\ndirect\n0.995313 0.004687 0.750000 Li\n0.004687 0.995313 0.250000 Li\n0.954958 0.633319 0.620243 Mn\n0.633319 0.954958 0.120243 Mn\n0.289805 0.710195 0.750000 Mn\n0.710195 0.289805 0.250000 Mn\n0.366681 0.045042 0.879757 Mn\n0.045042 0.366681 0.379757 Mn\n0.684350 0.902239 0.603648 P\n0.902239 0.684350 0.103648 P\n0.676449 0.323551 0.750000 P\n0.323551 0.676449 0.250000 P\n0.097761 0.315650 0.896352 P\n0.315650 0.097761 0.396352 P\n0.626602 0.627513 0.687286 H\n0.627513 0.626602 0.187286 H\n0.372487 0.373398 0.812714 H\n0.373398 0.372487 0.312714 H\n0.861582 0.868842 0.574383 O\n0.615971 0.965169 0.798523 O\n0.868842 0.861582 0.074383 O\n0.965169 0.615971 0.298523 O\n0.321510 0.976859 0.614812 O\n0.571420 0.738206 0.646866 O\n0.711879 0.503369 0.736771 O\n0.709159 0.216844 0.960437 O\n0.976859 0.321510 0.114812 O\n0.738206 0.571420 0.146866 O\n0.503369 0.711879 0.236771 O\n0.783156 0.290841 0.539563 O\n0.216844 0.709159 0.460437 O\n0.496631 0.288121 0.763229 O\n0.261794 0.428580 0.853134 O\n0.023141 0.678490 0.885188 O\n0.290841 0.783156 0.039563 O\n0.288121 0.496631 0.263229 O\n0.428580 0.261794 0.353134 O\n0.678490 0.023141 0.385188 O\n0.034831 0.384029 0.701477 O\n0.131158 0.138418 0.925617 O\n0.384029 0.034831 0.201477 O\n0.138418 0.131158 0.425617 O\n",
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"elements": [
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"density": 3.301182367674984,
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"formula_full": "Li2 Mn6 P6 H4 O24",
"formula_reduced": "LiMn3P3(HO6)2",
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{
"id": "mp-755919",
"created_at": "2022-09-04T14:39:12.764847Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n5.178852 0.000000 0.000000\n0.033655 7.151582 0.000000\n0.107047 1.450097 7.408641\nLi Fe O F\n2 6 4 12\ndirect\n0.213877 0.160794 0.163120 Li\n0.786123 0.839206 0.836880 Li\n0.286222 0.661313 0.178561 Fe\n0.757961 0.831872 0.324456 Fe\n0.260196 0.682643 0.680075 Fe\n0.739804 0.317357 0.319925 Fe\n0.242039 0.168128 0.675544 Fe\n0.713778 0.338687 0.821439 Fe\n0.596380 0.577181 0.299631 O\n0.115400 0.922192 0.689232 O\n0.884600 0.077808 0.310768 O\n0.403620 0.422819 0.700369 O\n0.423274 0.920604 0.191441 F\n0.958529 0.803542 0.091534 F\n0.095689 0.687026 0.425670 F\n0.083018 0.427749 0.193140 F\n0.574778 0.313842 0.069639 F\n0.592145 0.797725 0.569866 F\n0.407855 0.202275 0.430134 F\n0.425222 0.686158 0.930361 F\n0.916982 0.572251 0.806860 F\n0.904311 0.312974 0.574330 F\n0.041471 0.196458 0.908466 F\n0.576726 0.079396 0.808559 F\n",
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],
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"formula_full": "Li2 Fe6 O4 F12",
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{
"id": "mp-1222216",
"created_at": "2022-09-04T14:42:22.424259Z",
"structure_string": "Mg3 Cr8 Fe1 O16\n1.0\n9.932892 -3.010875 0.000000\n9.932892 3.010875 0.000000\n9.020231 0.000000 5.134507\nMg Cr Fe O\n3 8 1 16\ndirect\n0.187561 0.187561 0.187561 Mg\n0.812432 0.812432 0.812432 Mg\n0.312533 0.312533 0.312533 Mg\n0.999960 0.999960 0.999960 Cr\n0.500062 0.500062 0.500062 Cr\n0.749551 0.250284 0.250284 Cr\n0.249547 0.750398 0.750398 Cr\n0.250284 0.749551 0.250284 Cr\n0.750398 0.249547 0.750398 Cr\n0.250284 0.250284 0.749551 Cr\n0.750398 0.750398 0.249547 Cr\n0.687128 0.687128 0.687128 Fe\n0.119445 0.119445 0.119445 O\n0.619791 0.619791 0.619791 O\n0.343288 0.893445 0.893445 O\n0.847114 0.391790 0.391790 O\n0.893445 0.343288 0.893445 O\n0.391790 0.847114 0.391790 O\n0.893445 0.893445 0.343288 O\n0.391790 0.391790 0.847114 O\n0.380636 0.380636 0.380636 O\n0.880509 0.880509 0.880509 O\n0.152683 0.608474 0.608474 O\n0.652487 0.108248 0.108248 O\n0.608474 0.152683 0.608474 O\n0.108248 0.652487 0.108248 O\n0.608474 0.608474 0.152683 O\n0.108248 0.108248 0.652487 O\n",
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],
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"density": 4.329444281481571,
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"formula_full": "Mg3 Cr8 Fe1 O16",
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}
]
}