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{
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{
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"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
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},
{
"id": "mp-772536",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.616308 0.000000 0.000000\n0.000000 8.983145 0.000000\n0.000000 0.184552 10.384928\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249688 0.083014 0.880921 Na\n0.252252 0.082712 0.379556 Na\n0.000779 0.260805 0.624178 Na\n0.498973 0.260511 0.624431 Na\n0.001699 0.260141 0.124622 Na\n0.501699 0.739859 0.875378 Na\n0.500779 0.739195 0.375822 Na\n0.998973 0.739489 0.375569 Na\n0.752252 0.917288 0.620444 Na\n0.749688 0.916986 0.119079 Na\n0.496212 0.268886 0.123111 Li\n0.996212 0.731114 0.876889 Li\n0.747917 0.355380 0.893530 Fe\n0.749752 0.355432 0.391417 Fe\n0.249752 0.644568 0.608583 Fe\n0.247917 0.644620 0.106470 Fe\n0.246102 0.415768 0.851055 P\n0.252659 0.412022 0.348952 P\n0.752659 0.587978 0.651048 P\n0.746102 0.584232 0.148945 P\n0.754585 0.056524 0.866795 C\n0.747860 0.060559 0.364687 C\n0.247860 0.939441 0.635313 C\n0.254585 0.943476 0.133205 C\n0.249747 0.082626 0.643089 O\n0.266338 0.087397 0.139796 O\n0.748738 0.121317 0.978523 O\n0.750125 0.123317 0.477426 O\n0.747943 0.139444 0.762535 O\n0.744162 0.144845 0.260972 O\n0.059863 0.319049 0.891282 O\n0.434555 0.324445 0.897270 O\n0.062725 0.318391 0.388211 O\n0.438157 0.317985 0.394280 O\n0.251821 0.432650 0.701381 O\n0.749894 0.433629 0.588155 O\n0.260822 0.429164 0.198652 O\n0.736632 0.427413 0.089176 O\n0.236632 0.572587 0.910824 O\n0.760822 0.570836 0.801348 O\n0.249894 0.566371 0.411845 O\n0.751821 0.567350 0.298619 O\n0.562725 0.681609 0.611789 O\n0.938157 0.682015 0.605720 O\n0.559863 0.680951 0.108718 O\n0.934555 0.675555 0.102730 O\n0.244162 0.855155 0.739028 O\n0.247943 0.860556 0.237465 O\n0.250125 0.876683 0.522574 O\n0.248738 0.878683 0.021477 O\n0.766338 0.912603 0.860204 O\n0.749747 0.917374 0.356911 O\n",
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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{
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n-0.100365 6.711164 0.030512\n0.163764 0.048227 10.220770\n8.721416 -0.131715 0.166141\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.260855 0.380221 0.087617 Na\n0.260849 0.880732 0.087499 Na\n0.986690 0.125753 0.247577 Na\n0.987393 0.626333 0.248174 Na\n0.504735 0.373045 0.746519 Na\n0.504503 0.873961 0.746467 Na\n0.452955 0.110324 0.293683 Li\n0.452875 0.610523 0.294238 Li\n0.978755 0.378921 0.723375 Li\n0.978867 0.879698 0.722950 Li\n0.764019 0.121926 0.890925 Li\n0.763763 0.622031 0.891249 Li\n0.741424 0.890258 0.353247 Fe\n0.244680 0.610041 0.654173 Fe\n0.741457 0.390078 0.353327 Fe\n0.244424 0.110971 0.653013 Fe\n0.241694 0.355729 0.419466 P\n0.242002 0.855728 0.419844 P\n0.748309 0.144494 0.587954 P\n0.748468 0.644228 0.587981 P\n0.765034 0.365341 0.039038 C\n0.765094 0.865457 0.039128 C\n0.263341 0.137790 0.951208 C\n0.263978 0.637978 0.951953 C\n0.274061 0.145078 0.099311 O\n0.274620 0.645764 0.099936 O\n0.769258 0.489859 0.062031 O\n0.769327 0.990016 0.062087 O\n0.734068 0.283321 0.154496 O\n0.734458 0.783492 0.154588 O\n0.056761 0.392716 0.315724 O\n0.056826 0.892320 0.316058 O\n0.424276 0.412531 0.334389 O\n0.424326 0.912612 0.334332 O\n0.262563 0.202334 0.435494 O\n0.263366 0.702502 0.436472 O\n0.727621 0.087563 0.425057 O\n0.728130 0.587393 0.425086 O\n0.227280 0.409575 0.582326 O\n0.227429 0.910367 0.582312 O\n0.773740 0.296050 0.569791 O\n0.773072 0.795852 0.570055 O\n0.565373 0.113853 0.687910 O\n0.565513 0.612866 0.687795 O\n0.928614 0.084626 0.683899 O\n0.929117 0.584657 0.683974 O\n0.243671 0.242455 0.862361 O\n0.244507 0.742396 0.862596 O\n0.269224 0.025143 0.886223 O\n0.269679 0.525023 0.887478 O\n0.788599 0.318954 0.903809 O\n0.788361 0.819122 0.903800 O\n",
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"elements": [
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
"id": "mp-1176392",
"created_at": "2022-09-04T14:48:25.467967Z",
"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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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
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{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.640510 0.000000 0.000000\n-0.032667 8.652215 0.000000\n-0.011214 -0.310647 10.052765\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.258913 0.085619 0.121144 Na\n0.250757 0.084574 0.622687 Na\n0.996367 0.253678 0.377001 Na\n0.501673 0.746070 0.623759 Na\n0.475712 0.276789 0.392093 Li\n0.020193 0.273790 0.888406 Li\n0.479462 0.275779 0.888823 Li\n0.516968 0.729539 0.112874 Li\n0.982841 0.727731 0.112508 Li\n0.979373 0.727242 0.610998 Li\n0.742934 0.905734 0.371269 Li\n0.761409 0.905366 0.876110 Li\n0.749658 0.351125 0.111027 Fe\n0.743489 0.355719 0.615097 Fe\n0.245555 0.647894 0.384435 Fe\n0.249657 0.650501 0.888262 Fe\n0.255910 0.417264 0.143779 P\n0.241106 0.414414 0.648579 P\n0.743990 0.592104 0.350419 P\n0.755483 0.589200 0.855587 P\n0.749479 0.039867 0.132171 C\n0.758064 0.044939 0.637297 C\n0.258287 0.946967 0.363591 C\n0.249091 0.951749 0.866998 C\n0.279733 0.095678 0.356938 O\n0.246084 0.101803 0.861530 O\n0.752166 0.079687 0.008851 O\n0.753106 0.077788 0.511897 O\n0.747845 0.148960 0.225695 O\n0.737061 0.155648 0.727480 O\n0.066771 0.323043 0.098952 O\n0.436980 0.323747 0.086323 O\n0.057286 0.313888 0.607762 O\n0.428323 0.326460 0.593421 O\n0.269245 0.425829 0.299798 O\n0.728864 0.428030 0.408546 O\n0.253621 0.426687 0.805492 O\n0.752390 0.421240 0.907658 O\n0.253392 0.585063 0.094679 O\n0.755423 0.574984 0.194660 O\n0.227762 0.579533 0.594556 O\n0.768960 0.576749 0.700267 O\n0.561929 0.695812 0.389285 O\n0.929382 0.684469 0.404429 O\n0.568122 0.685505 0.898742 O\n0.934712 0.686222 0.911915 O\n0.241257 0.859416 0.257277 O\n0.248339 0.864326 0.759394 O\n0.252107 0.881487 0.478646 O\n0.252836 0.883646 0.980094 O\n0.747796 0.896420 0.165543 O\n0.782138 0.904226 0.675255 O\n",
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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{
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"elements": [
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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{
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -362.65266787,
"energy_per_atom": -6.97408976673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.39266787,
"band_gap": 3.2019,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9918419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.718000Z",
"spacegroup": 1
}
]
}