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{
"id": "mp-772670",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.597337 0.000000 0.000000\n-0.109831 8.998009 0.000000\n-0.032536 -0.179715 10.397823\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.245767 0.917104 0.880922 Na\n0.247972 0.917433 0.379483 Na\n0.001100 0.739804 0.624548 Na\n0.499525 0.738978 0.623984 Na\n0.498477 0.739673 0.124645 Na\n0.501523 0.260327 0.875355 Na\n0.500475 0.261022 0.376016 Na\n0.998900 0.260196 0.375452 Na\n0.752028 0.082567 0.620517 Na\n0.754233 0.082896 0.119078 Na\n0.004367 0.730816 0.123263 Li\n0.995633 0.269184 0.876737 Li\n0.751686 0.645245 0.893910 Fe\n0.750502 0.645018 0.391458 Fe\n0.249498 0.354982 0.608542 Fe\n0.248314 0.354755 0.106090 Fe\n0.246015 0.583578 0.850903 P\n0.246759 0.587709 0.348649 P\n0.753241 0.412291 0.651351 P\n0.753985 0.416422 0.149097 P\n0.756472 0.943832 0.866919 C\n0.752140 0.939166 0.364559 C\n0.247860 0.060834 0.635441 C\n0.243528 0.056168 0.133081 C\n0.252002 0.917248 0.643385 O\n0.233277 0.911934 0.139745 O\n0.751132 0.879319 0.977931 O\n0.751273 0.877115 0.476900 O\n0.750970 0.861513 0.762488 O\n0.756726 0.855734 0.261050 O\n0.063534 0.681409 0.894674 O\n0.439055 0.674026 0.894178 O\n0.062292 0.681661 0.394174 O\n0.438564 0.682028 0.388158 O\n0.246931 0.567338 0.701591 O\n0.750253 0.565933 0.588081 O\n0.237722 0.570825 0.198894 O\n0.764633 0.572738 0.089301 O\n0.235367 0.427262 0.910699 O\n0.762278 0.429175 0.801106 O\n0.249747 0.434067 0.411919 O\n0.753069 0.432662 0.298409 O\n0.561436 0.317972 0.611842 O\n0.937708 0.318339 0.605826 O\n0.560945 0.325974 0.105822 O\n0.936466 0.318591 0.105326 O\n0.243274 0.144266 0.738950 O\n0.249030 0.138487 0.237512 O\n0.248727 0.122885 0.523100 O\n0.248868 0.120681 0.022069 O\n0.766723 0.088066 0.860255 O\n0.747998 0.082752 0.356615 O\n",
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
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},
{
"id": "mp-1176362",
"created_at": "2022-09-04T14:40:30.804624Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.642517 0.000000 0.000000\n-0.198746 8.734661 0.000000\n-0.072615 -0.442400 10.232439\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.245034 0.915994 0.380719 Na\n0.500740 0.742603 0.630444 Na\n0.998709 0.739897 0.123780 Na\n0.499459 0.737705 0.122824 Na\n0.501429 0.258342 0.874183 Na\n0.502857 0.258206 0.373236 Na\n0.226784 0.918596 0.874590 Li\n0.027027 0.719250 0.617290 Li\n0.983860 0.271339 0.879896 Li\n0.979755 0.275795 0.380093 Li\n0.777770 0.089378 0.627738 Li\n0.766504 0.094739 0.123942 Li\n0.753825 0.650973 0.886464 Fe\n0.752898 0.648917 0.393691 Fe\n0.243578 0.345451 0.609624 Fe\n0.242541 0.344937 0.105704 Fe\n0.241600 0.591871 0.849894 P\n0.244782 0.580503 0.355621 P\n0.757639 0.409499 0.647505 P\n0.751281 0.405063 0.143152 P\n0.761775 0.957716 0.862182 C\n0.760670 0.956183 0.362801 C\n0.235976 0.049837 0.645956 C\n0.246571 0.050424 0.134403 C\n0.224810 0.902816 0.660087 O\n0.257229 0.906282 0.154166 O\n0.755752 0.919640 0.983886 O\n0.750990 0.918995 0.484244 O\n0.755059 0.850775 0.769188 O\n0.754855 0.847562 0.270588 O\n0.067646 0.698214 0.895901 O\n0.439164 0.683119 0.887889 O\n0.066829 0.682840 0.403556 O\n0.440451 0.671095 0.400204 O\n0.228500 0.568952 0.697470 O\n0.770225 0.570311 0.588721 O\n0.241366 0.562631 0.203689 O\n0.745789 0.561678 0.078888 O\n0.231263 0.433329 0.911974 O\n0.777727 0.428951 0.799379 O\n0.231090 0.420246 0.413748 O\n0.774147 0.429747 0.294812 O\n0.557663 0.321492 0.611084 O\n0.927279 0.302871 0.594057 O\n0.557308 0.306430 0.111418 O\n0.926832 0.304431 0.089806 O\n0.233733 0.142980 0.748252 O\n0.236559 0.148744 0.233690 O\n0.249594 0.106843 0.531197 O\n0.244842 0.099053 0.015965 O\n0.774492 0.099363 0.830431 O\n0.775745 0.097392 0.329978 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:41:56.316558Z",
"structure_string": "Na4 Li2 Fe2 P2 C2 O14\n1.0\n5.160677 0.000000 0.000000\n0.016201 6.654914 0.000000\n0.316614 0.150549 8.853828\nNa Li Fe P C O\n4 2 2 2 2 14\ndirect\n0.759540 0.738718 0.082821 Na\n0.252490 0.000252 0.260451 Na\n0.750180 0.495155 0.739737 Na\n0.749550 0.003241 0.739707 Na\n0.235396 0.522509 0.280646 Li\n0.249284 0.263660 0.911520 Li\n0.786489 0.255216 0.348557 Fe\n0.221354 0.747669 0.649142 Fe\n0.713246 0.746548 0.410598 P\n0.299050 0.253613 0.587077 P\n0.713332 0.252923 0.051507 C\n0.270988 0.739913 0.948021 C\n0.282199 0.727383 0.093840 O\n0.957430 0.248646 0.084948 O\n0.534342 0.265578 0.159208 O\n0.777869 0.940711 0.315369 O\n0.825526 0.568414 0.316108 O\n0.411242 0.725008 0.429458 O\n0.172456 0.269150 0.431203 O\n0.833392 0.752104 0.567420 O\n0.599353 0.251984 0.562986 O\n0.219348 0.431846 0.692721 O\n0.213177 0.061210 0.678556 O\n0.481990 0.747263 0.862834 O\n0.048492 0.745612 0.882629 O\n0.642283 0.245677 0.912935 O\n",
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"formula_full": "Na4 Li2 Fe2 P2 C2 O14",
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{
"id": "mp-756248",
"created_at": "2022-09-04T14:47:58.030825Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.212579 0.030172 5.108763\n8.813856 6.834657 0.469237\n-8.489643 6.395587 -0.380833\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.265326 0.379767 0.119243 Na\n0.265385 0.879779 0.619330 Na\n0.734930 0.620190 0.880775 Na\n0.734674 0.120226 0.380711 Na\n0.776914 0.145016 0.055571 Li\n0.776950 0.644922 0.555537 Li\n0.222904 0.854653 0.944257 Li\n0.222921 0.354800 0.444352 Li\n0.263169 0.156644 0.872767 Li\n0.262876 0.656793 0.372791 Li\n0.736640 0.843295 0.127215 Li\n0.737004 0.343271 0.627260 Li\n0.787496 0.053406 0.714153 Fe\n0.212977 0.446553 0.785879 Fe\n0.787397 0.553657 0.214312 Fe\n0.212530 0.946719 0.285770 Fe\n0.723837 0.329898 0.918638 P\n0.723536 0.829956 0.418589 P\n0.276284 0.670122 0.081445 P\n0.276402 0.170135 0.581421 P\n0.687836 0.406949 0.364473 C\n0.687923 0.906949 0.864407 C\n0.312101 0.593023 0.635527 C\n0.312009 0.093022 0.135509 C\n0.384831 0.165687 0.069251 O\n0.384847 0.665680 0.569208 O\n0.614987 0.834238 0.930600 O\n0.615028 0.334246 0.430730 O\n0.933299 0.417731 0.347252 O\n0.933403 0.917637 0.847116 O\n0.066680 0.582276 0.652844 O\n0.066561 0.082307 0.152848 O\n0.510297 0.473106 0.312952 O\n0.510478 0.973237 0.812962 O\n0.489723 0.526888 0.687041 O\n0.489543 0.026805 0.186992 O\n0.844724 0.192078 0.891569 O\n0.844470 0.692143 0.391592 O\n0.155258 0.807907 0.108476 O\n0.155408 0.307933 0.608505 O\n0.793416 0.389551 0.065032 O\n0.793357 0.889593 0.564949 O\n0.206778 0.610517 0.935042 O\n0.206739 0.110571 0.435008 O\n0.419204 0.328379 0.895241 O\n0.418922 0.828452 0.395273 O\n0.580900 0.671658 0.104852 O\n0.581016 0.171673 0.604786 O\n0.165182 0.600519 0.171726 O\n0.165365 0.100505 0.671679 O\n0.834932 0.399465 0.828315 O\n0.834632 0.899469 0.328231 O\n",
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
"id": "mp-776731",
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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{
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"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.722068 0.000000 0.000000\n0.035567 8.836336 0.000000\n0.026655 0.290431 10.262367\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.746205 0.082914 0.880079 Na\n0.745007 0.083822 0.380623 Na\n0.001889 0.255890 0.628681 Na\n0.999155 0.262284 0.122317 Na\n0.500593 0.262367 0.125123 Na\n0.497183 0.744597 0.873317 Na\n0.495034 0.738561 0.377664 Na\n0.002611 0.739434 0.375763 Na\n0.530032 0.282380 0.615656 Li\n0.021773 0.724477 0.881302 Li\n0.248026 0.903476 0.625658 Li\n0.245095 0.900268 0.122975 Li\n0.254842 0.356828 0.882033 Fe\n0.251551 0.352368 0.396184 Fe\n0.752605 0.650438 0.617824 Fe\n0.752927 0.649818 0.106025 Fe\n0.753242 0.413818 0.849666 P\n0.750359 0.415503 0.359825 P\n0.251233 0.594558 0.651226 P\n0.250656 0.589384 0.142051 P\n0.242303 0.044345 0.865084 C\n0.248865 0.051393 0.360045 C\n0.740856 0.947584 0.634970 C\n0.750348 0.941866 0.135806 C\n0.723549 0.093119 0.642579 O\n0.751241 0.087034 0.145528 O\n0.249565 0.074680 0.988036 O\n0.243474 0.083235 0.483201 O\n0.259167 0.154294 0.777561 O\n0.253989 0.161458 0.272305 O\n0.937457 0.313572 0.883060 O\n0.569135 0.326641 0.902469 O\n0.938193 0.320095 0.398848 O\n0.566839 0.318852 0.406555 O\n0.734133 0.431714 0.697293 O\n0.270960 0.433869 0.593516 O\n0.745408 0.437321 0.208359 O\n0.248371 0.435356 0.074647 O\n0.771568 0.574402 0.906355 O\n0.232144 0.574959 0.802924 O\n0.748731 0.570896 0.423560 O\n0.244674 0.562603 0.292606 O\n0.432666 0.697298 0.617457 O\n0.068832 0.685140 0.599255 O\n0.437184 0.686237 0.104867 O\n0.069903 0.691006 0.097742 O\n0.753157 0.860990 0.739416 O\n0.752997 0.853596 0.239591 O\n0.747584 0.882838 0.522648 O\n0.747032 0.880164 0.022145 O\n0.219884 0.907028 0.825875 O\n0.249772 0.913230 0.321703 O\n",
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{
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.31968541,
"energy_per_atom": -7.0830708732692305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.05968541,
"band_gap": 3.6665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0028208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
}
]
}