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{
"id": "mp-1195052",
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{
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{
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"created_at": "2022-09-04T14:48:06.828552Z",
"structure_string": "K4 Te4 P8\n1.0\n6.633032 0.000000 0.000000\n0.000000 7.145157 0.000000\n0.000000 0.016439 10.159699\nK Te P\n4 4 8\ndirect\n0.250000 0.025793 0.388598 K\n0.750000 0.974207 0.611402 K\n0.250000 0.223065 0.006328 K\n0.750000 0.776935 0.993672 K\n0.250000 0.704883 0.102531 Te\n0.750000 0.295117 0.897469 Te\n0.250000 0.843417 0.733765 Te\n0.750000 0.156583 0.266235 Te\n0.494407 0.393445 0.580206 P\n0.994407 0.606555 0.419794 P\n0.505593 0.606555 0.419794 P\n0.005593 0.393445 0.580206 P\n0.250000 0.493061 0.298967 P\n0.750000 0.506939 0.701033 P\n0.250000 0.494157 0.714265 P\n0.750000 0.505843 0.285735 P\n",
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{
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{
"id": "mp-1093648",
"created_at": "2022-09-04T14:48:06.830467Z",
"structure_string": "Mn1 Zn1 Ni2\n1.0\n-7.776336 0.000000 -4.489669\n-7.830256 -0.001885 4.583063\n-5.201309 7.433902 0.029592\nMn Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.757298 0.000000 0.000000 Ni\n0.242702 0.000000 0.000000 Ni\n",
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{
"id": "mp-1217589",
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{
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{
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{
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{
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{
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"id": "mp-764892",
"created_at": "2022-09-04T14:48:06.883179Z",
"structure_string": "Li8 Mn20 F68\n1.0\n7.531353 0.000000 0.000000\n-3.765677 12.241092 0.000000\n0.000000 0.000000 15.172923\nLi Mn F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.295317 0.590634 0.250000 Li\n0.254170 0.508341 0.463827 Li\n0.254170 0.508341 0.036173 Li\n0.704683 0.409366 0.750000 Li\n0.745830 0.491659 0.963827 Li\n0.745830 0.491659 0.536173 Li\n0.116019 0.735437 0.874995 Mn\n0.116019 0.735437 0.625005 Mn\n0.250330 0.996687 0.750000 Mn\n0.123127 0.744665 0.120001 Mn\n0.123127 0.744665 0.379999 Mn\n0.621539 0.744665 0.120001 Mn\n0.621539 0.744665 0.379999 Mn\n0.380582 0.264563 0.374995 Mn\n0.380582 0.264563 0.125005 Mn\n0.746358 0.996687 0.750000 Mn\n0.253642 0.003313 0.250000 Mn\n0.619418 0.735437 0.625005 Mn\n0.619418 0.735437 0.874995 Mn\n0.378461 0.255335 0.620001 Mn\n0.378461 0.255335 0.879999 Mn\n0.876873 0.255335 0.620001 Mn\n0.876873 0.255335 0.879999 Mn\n0.749670 0.003313 0.250000 Mn\n0.883981 0.264563 0.374995 Mn\n0.883981 0.264563 0.125005 Mn\n0.985629 0.597818 0.908274 F\n0.985629 0.597818 0.591726 F\n0.137179 0.888485 0.154557 F\n0.137179 0.888485 0.345443 F\n0.097284 0.797517 0.505562 F\n0.097284 0.797517 0.994438 F\n0.242293 0.881209 0.844050 F\n0.242293 0.881209 0.655950 F\n0.118818 0.607776 0.084796 F\n0.118818 0.607776 0.415204 F\n0.133791 0.691001 0.750000 F\n0.152505 0.692801 0.250000 F\n0.117173 0.234345 0.154113 F\n0.019135 0.038270 0.250000 F\n0.395363 0.790726 0.390673 F\n0.352774 0.705547 0.595382 F\n0.117173 0.234345 0.345887 F\n0.150110 0.300218 0.633521 F\n0.150110 0.300218 0.866479 F\n0.395363 0.790726 0.109327 F\n0.479808 0.959616 0.250000 F\n0.352774 0.705547 0.904618 F\n0.387811 0.402182 0.091726 F\n0.387811 0.402182 0.408274 F\n0.540297 0.692801 0.250000 F\n0.248694 0.111515 0.654557 F\n0.248694 0.111515 0.845443 F\n0.557209 0.691001 0.750000 F\n0.488958 0.607776 0.415204 F\n0.488958 0.607776 0.084796 F\n0.299767 0.202483 0.005562 F\n0.299767 0.202483 0.494438 F\n0.638915 0.881209 0.844050 F\n0.638915 0.881209 0.655950 F\n0.361085 0.118791 0.155950 F\n0.361085 0.118791 0.344050 F\n0.700233 0.797517 0.505562 F\n0.700233 0.797517 0.994438 F\n0.511042 0.392224 0.584796 F\n0.511042 0.392224 0.915204 F\n0.442791 0.308999 0.250000 F\n0.751306 0.888485 0.154557 F\n0.751306 0.888485 0.345443 F\n0.459703 0.307199 0.750000 F\n0.612189 0.597818 0.591726 F\n0.612189 0.597818 0.908274 F\n0.882827 0.765655 0.654113 F\n0.520192 0.040384 0.750000 F\n0.647226 0.294453 0.095382 F\n0.980865 0.961730 0.750000 F\n0.849890 0.699781 0.366479 F\n0.647226 0.294453 0.404618 F\n0.849890 0.699781 0.133521 F\n0.882827 0.765655 0.845887 F\n0.604637 0.209274 0.609327 F\n0.604637 0.209274 0.890673 F\n0.847495 0.307199 0.750000 F\n0.866209 0.308999 0.250000 F\n0.881182 0.392224 0.584796 F\n0.881182 0.392224 0.915204 F\n0.757707 0.118791 0.344050 F\n0.757707 0.118791 0.155950 F\n0.902716 0.202483 0.494438 F\n0.902716 0.202483 0.005562 F\n0.862821 0.111515 0.654557 F\n0.862821 0.111515 0.845443 F\n0.014371 0.402182 0.408274 F\n0.014371 0.402182 0.091726 F\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.903856461878509,
"density_atomic": 0.0686291805672355,
"volume": 1398.8218889769419,
"volume_molar": 8.77489824332108,
"formula_full": "Li8 Mn20 F68",
"formula_reduced": "Li2Mn5F17",
"formula_anonymous": "A2B5C17",
"energy": -592.95299596,
"energy_per_atom": -6.176593707916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.17699596,
"band_gap": 0.1872,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.629000Z",
"spacegroup": 63
}
]
}