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{
"id": "mp-772293",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.530973 0.000000 0.000000\n-0.077372 8.580081 0.000000\n-0.007004 -0.706981 10.090432\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.498737 0.742362 0.877618 Na\n0.501263 0.257638 0.122382 Na\n0.242043 0.913595 0.622717 Li\n0.223160 0.909081 0.128536 Li\n0.021666 0.725472 0.372098 Li\n0.477888 0.726549 0.372883 Li\n0.020366 0.722400 0.871411 Li\n0.522112 0.273451 0.627117 Li\n0.978334 0.274528 0.627902 Li\n0.979634 0.277600 0.128589 Li\n0.757957 0.086405 0.377283 Li\n0.776840 0.090919 0.871464 Li\n0.758040 0.661948 0.640181 Fe\n0.750478 0.659067 0.146078 Fe\n0.241960 0.338052 0.359819 Fe\n0.249522 0.340933 0.853922 Fe\n0.252706 0.589530 0.602162 P\n0.239728 0.588739 0.109440 P\n0.747294 0.410470 0.397838 P\n0.760272 0.411261 0.890560 P\n0.751333 0.964593 0.606543 C\n0.763878 0.959185 0.106403 C\n0.248667 0.035407 0.393457 C\n0.236122 0.040815 0.893597 C\n0.254742 0.889279 0.419212 O\n0.219486 0.897661 0.926419 O\n0.749566 0.922664 0.727881 O\n0.751923 0.924559 0.228826 O\n0.760338 0.857488 0.508667 O\n0.758987 0.846570 0.012540 O\n0.071595 0.693416 0.655969 O\n0.445876 0.687937 0.644612 O\n0.063748 0.697783 0.163649 O\n0.437249 0.681919 0.154220 O\n0.242463 0.570882 0.447532 O\n0.748364 0.574262 0.342600 O\n0.228169 0.568734 0.955173 O\n0.771936 0.573170 0.833922 O\n0.251636 0.425738 0.657400 O\n0.757537 0.429118 0.552468 O\n0.228064 0.426830 0.166078 O\n0.771831 0.431266 0.044827 O\n0.554124 0.312063 0.355388 O\n0.928405 0.306584 0.344031 O\n0.562751 0.318081 0.845780 O\n0.936252 0.302217 0.836351 O\n0.239662 0.142512 0.491333 O\n0.241013 0.153430 0.987460 O\n0.250434 0.077336 0.272119 O\n0.248077 0.075441 0.771174 O\n0.745258 0.110721 0.580788 O\n0.780514 0.102339 0.073581 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
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},
{
"id": "mp-772636",
"created_at": "2022-09-04T14:48:20.515621Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.535819 0.000000 0.000000\n0.123896 8.568154 0.000000\n0.014720 0.735574 10.088602\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.500071 0.744053 0.371718 Na\n0.499929 0.255947 0.628282 Na\n0.765627 0.908471 0.121773 Li\n0.770560 0.913181 0.625969 Li\n0.977274 0.723025 0.377752 Li\n0.976070 0.723459 0.877439 Li\n0.517363 0.728451 0.874379 Li\n0.482637 0.271549 0.125621 Li\n0.023930 0.276541 0.122561 Li\n0.022726 0.276975 0.622248 Li\n0.229440 0.086819 0.374031 Li\n0.234373 0.091529 0.878227 Li\n0.246839 0.663581 0.103800 Fe\n0.244664 0.658461 0.608691 Fe\n0.755336 0.341539 0.391309 Fe\n0.753161 0.336419 0.896200 Fe\n0.752687 0.588827 0.141918 P\n0.755178 0.589779 0.645796 P\n0.244822 0.410221 0.354204 P\n0.247313 0.411173 0.858082 P\n0.247011 0.966470 0.141588 C\n0.239787 0.959000 0.647079 C\n0.760213 0.041000 0.352921 C\n0.752989 0.033530 0.858412 C\n0.778533 0.897733 0.321581 O\n0.745767 0.888107 0.830762 O\n0.247178 0.925565 0.020579 O\n0.250794 0.923834 0.524323 O\n0.238488 0.857592 0.238678 O\n0.246440 0.846519 0.741926 O\n0.933243 0.689579 0.082814 O\n0.560282 0.690671 0.099394 O\n0.930361 0.701497 0.594664 O\n0.556761 0.679710 0.600111 O\n0.770742 0.571563 0.295798 O\n0.225122 0.572168 0.410940 O\n0.758493 0.569668 0.800961 O\n0.253719 0.576338 0.910053 O\n0.746281 0.423662 0.089947 O\n0.241507 0.430332 0.199039 O\n0.774878 0.427832 0.589060 O\n0.229258 0.428437 0.704202 O\n0.443239 0.320290 0.399889 O\n0.069639 0.298503 0.405336 O\n0.439718 0.309329 0.900606 O\n0.066757 0.310421 0.917186 O\n0.753560 0.153481 0.258074 O\n0.761512 0.142408 0.761322 O\n0.749206 0.076166 0.475677 O\n0.752822 0.074435 0.979421 O\n0.254233 0.111893 0.169238 O\n0.221467 0.102267 0.678419 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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{
"id": "mp-756248",
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
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{
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"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
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{
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"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n8.950191 0.187597 -0.001094\n0.134167 5.224011 -0.001337\n-0.000821 -0.001795 6.698875\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.261597 0.254834 0.005600 Na\n0.261727 0.255055 0.494167 Na\n0.733111 0.738858 0.504663 Na\n0.733251 0.739130 0.995794 Na\n0.915937 0.232083 0.750065 Na\n0.104138 0.768622 0.250144 Li\n0.346175 0.776835 0.749956 Fe\n0.648094 0.218081 0.249982 Fe\n0.408695 0.711155 0.249900 P\n0.584635 0.280266 0.749928 P\n0.056413 0.718699 0.750064 C\n0.951599 0.294033 0.250059 C\n0.084592 0.382437 0.250029 O\n0.114102 0.943203 0.750012 O\n0.147072 0.515574 0.749912 O\n0.309197 0.790525 0.065904 O\n0.309050 0.790401 0.433807 O\n0.432727 0.152229 0.749905 O\n0.437275 0.414586 0.249726 O\n0.558580 0.577973 0.749980 O\n0.559709 0.842942 0.250158 O\n0.681207 0.199581 0.563498 O\n0.681278 0.199753 0.936352 O\n0.835853 0.457464 0.250094 O\n0.930679 0.049160 0.250045 O\n0.913308 0.696521 0.750256 O\n",
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{
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.79372268,
"energy_per_atom": -7.149879282307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.53372268,
"band_gap": 3.835,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.296000Z",
"spacegroup": 1
}
]
}