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{
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{
"id": "mp-1176351",
"created_at": "2022-09-04T14:39:26.147869Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
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"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
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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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"created_at": "2022-09-04T14:42:58.850991Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.607023 0.000000 0.000000\n0.061442 8.590143 0.000000\n0.066544 0.392526 9.974373\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.746712 0.084685 0.876731 Na\n0.002638 0.251292 0.124132 Na\n0.738714 0.087723 0.376540 Li\n0.981199 0.269860 0.610889 Li\n0.522933 0.271376 0.614935 Li\n0.517302 0.272565 0.115844 Li\n0.478403 0.729013 0.888071 Li\n0.022835 0.727695 0.887956 Li\n0.486123 0.734167 0.385852 Li\n0.012898 0.734873 0.384464 Li\n0.250606 0.906476 0.625165 Li\n0.260958 0.906006 0.127447 Li\n0.254546 0.353603 0.884416 Fe\n0.250246 0.347785 0.392806 Fe\n0.748504 0.656106 0.613213 Fe\n0.749995 0.647770 0.111996 Fe\n0.750536 0.417955 0.849587 P\n0.744383 0.410807 0.356036 P\n0.249523 0.593258 0.644836 P\n0.253999 0.590916 0.145459 P\n0.251562 0.041762 0.864003 C\n0.253167 0.040842 0.364996 C\n0.750072 0.961169 0.627542 C\n0.741143 0.944885 0.145994 C\n0.753699 0.109984 0.644084 O\n0.722665 0.092958 0.164704 O\n0.248767 0.081520 0.988088 O\n0.250101 0.083381 0.488214 O\n0.257684 0.150241 0.768837 O\n0.259705 0.147585 0.268460 O\n0.940243 0.324588 0.895308 O\n0.568426 0.322737 0.906658 O\n0.934732 0.312039 0.396493 O\n0.564578 0.311758 0.412366 O\n0.742669 0.426308 0.692367 O\n0.250154 0.423613 0.595470 O\n0.730109 0.425668 0.199527 O\n0.269826 0.425600 0.089141 O\n0.749250 0.587549 0.898883 O\n0.249724 0.582329 0.802021 O\n0.748668 0.576870 0.410249 O\n0.246855 0.574713 0.302150 O\n0.432717 0.690779 0.592791 O\n0.064303 0.689799 0.593655 O\n0.433257 0.696282 0.098034 O\n0.065772 0.682381 0.092315 O\n0.748550 0.863344 0.730789 O\n0.752685 0.846588 0.247839 O\n0.747724 0.906761 0.508411 O\n0.748953 0.890322 0.026627 O\n0.248974 0.896597 0.832473 O\n0.250214 0.895121 0.335136 O\n",
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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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{
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"volume_molar": 7.215767605320755,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.81798995,
"energy_per_atom": -7.054192114423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.55798995,
"band_gap": 3.5469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.604000Z",
"spacegroup": 1
}
]
}