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{
"id": "mp-1174553",
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"structure_string": "Li5 Mn3 O8\n1.0\n2.978539 -0.000000 -0.000000\n-1.489270 2.569885 0.222404\n-0.000000 0.029132 19.608418\nLi Mn O\n5 3 8\ndirect\n0.880374 0.760748 0.358877 Li\n0.124754 0.249507 0.625739 Li\n0.375246 0.750493 0.874261 Li\n0.619626 0.239252 0.141123 Li\n0.250000 0.500000 0.250000 Li\n0.000031 0.000062 0.999907 Mn\n0.499969 0.999938 0.500093 Mn\n0.750000 0.500000 0.750000 Mn\n0.814214 0.628428 0.557358 O\n0.064075 0.128149 0.807776 O\n0.316381 0.632762 0.050857 O\n0.562195 0.124390 0.313415 O\n0.937805 0.875610 0.186585 O\n0.183619 0.367238 0.449143 O\n0.435925 0.871851 0.692224 O\n0.685786 0.371572 0.942642 O\n",
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{
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"structure_string": "Na6 Ni10 O16\n1.0\n3.005042 5.112815 0.000000\n-3.005042 5.112815 0.000000\n0.000000 1.940363 10.067453\nNa Ni O\n6 10 16\ndirect\n0.872552 0.379229 0.247746 Na\n0.627233 0.627233 0.748920 Na\n0.372767 0.372767 0.251080 Na\n0.379229 0.872552 0.247746 Na\n0.127448 0.620771 0.752254 Na\n0.620771 0.127448 0.752254 Na\n0.248918 0.248918 0.003749 Ni\n0.751367 0.248633 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.751082 0.751082 0.996251 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.248633 0.751367 0.000000 Ni\n0.876010 0.876010 0.249577 Ni\n0.123990 0.123990 0.750423 Ni\n0.000000 0.000000 0.500000 Ni\n0.837190 0.314613 0.606293 O\n0.936857 0.407990 0.892247 O\n0.563644 0.563644 0.098218 O\n0.303602 0.303602 0.606525 O\n0.436356 0.436356 0.901782 O\n0.696398 0.696398 0.393475 O\n0.063143 0.592010 0.107753 O\n0.314613 0.837190 0.606293 O\n0.162810 0.685387 0.393707 O\n0.407990 0.936857 0.892247 O\n0.052573 0.052573 0.110032 O\n0.172894 0.172894 0.398249 O\n0.827106 0.827106 0.601751 O\n0.947427 0.947427 0.889968 O\n0.685387 0.162810 0.393707 O\n0.592010 0.063143 0.107753 O\n",
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"volume": 309.3572022423476,
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"formula_full": "Na6 Ni10 O16",
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},
{
"id": "mp-1174741",
"created_at": "2022-09-04T14:40:03.340240Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.844296 -0.196030 -1.443657\n-0.617142 5.124728 -0.001254\n-0.002375 -0.001668 5.766824\nLi Mn O\n5 3 8\ndirect\n0.505548 0.248735 0.872672 Li\n0.494453 0.751271 0.127332 Li\n0.486413 0.759658 0.617751 Li\n0.513588 0.240343 0.382247 Li\n0.000001 0.000001 0.499998 Li\n0.999990 0.999995 0.000014 Mn\n0.999985 0.499538 0.252598 Mn\n0.000016 0.500456 0.747397 Mn\n0.219048 0.851341 0.814545 O\n0.231529 0.395508 0.057998 O\n0.228653 0.399150 0.557273 O\n0.220422 0.852477 0.295938 O\n0.768470 0.604490 0.941999 O\n0.780956 0.148659 0.185450 O\n0.779577 0.147526 0.704056 O\n0.771350 0.600851 0.442732 O\n",
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"formula_full": "Li5 Mn3 O8",
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{
"id": "mp-1174652",
"created_at": "2022-09-04T14:45:22.366933Z",
"structure_string": "Li5 Mn3 O8\n1.0\n1.440668 2.719828 0.000000\n-1.440668 2.719828 0.000000\n0.000000 2.355859 19.691334\nLi Mn O\n5 3 8\ndirect\n0.768697 0.768697 0.612289 Li\n0.231303 0.231303 0.387711 Li\n0.749757 0.749757 0.125497 Li\n0.250243 0.250243 0.874503 Li\n0.500000 0.500000 0.500000 Li\n0.005120 0.005120 0.749232 Mn\n0.994880 0.994880 0.250768 Mn\n0.500000 0.500000 0.000000 Mn\n0.379295 0.379295 0.696581 O\n0.884850 0.884850 0.436213 O\n0.386884 0.386884 0.192232 O\n0.894131 0.894131 0.941986 O\n0.115150 0.115150 0.563787 O\n0.620705 0.620705 0.303419 O\n0.105869 0.105869 0.058014 O\n0.613116 0.613116 0.807768 O\n",
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"formula_full": "Li5 Mn3 O8",
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"updated_at": "2021-11-28T01:36:55.144000Z",
"spacegroup": 12
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{
"id": "mp-1174051",
"created_at": "2022-09-04T14:45:21.104918Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.985012 0.000000 0.000000\n0.000000 5.001064 0.000000\n0.000000 2.198258 9.453816\nLi Co O\n5 3 8\ndirect\n0.500000 0.753997 0.748444 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.246003 0.251556 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.244137 0.760678 Co\n0.000000 0.755863 0.239322 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.369420 0.865762 O\n0.000000 0.590973 0.629048 O\n0.500000 0.855054 0.377070 O\n0.000000 0.087621 0.138896 O\n0.500000 0.144946 0.622930 O\n0.000000 0.409027 0.370952 O\n0.500000 0.630580 0.134238 O\n0.000000 0.912379 0.861104 O\n",
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"formula_full": "Li5 Co3 O8",
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},
{
"id": "mp-1174550",
"created_at": "2022-09-04T14:46:30.238028Z",
"structure_string": "Li5 Mn3 O8\n1.0\n1.473134 6.284993 0.000000\n-1.473134 6.284993 0.000000\n0.000000 6.109249 7.741767\nLi Mn O\n5 3 8\ndirect\n0.117913 0.117913 0.143465 Li\n0.882087 0.882087 0.856535 Li\n0.614712 0.614712 0.628577 Li\n0.385288 0.385288 0.371423 Li\n0.000000 0.000000 0.500000 Li\n0.257088 0.257088 0.740576 Mn\n0.742912 0.742912 0.259424 Mn\n0.500000 0.500000 0.000000 Mn\n0.066511 0.066511 0.814200 O\n0.803186 0.803186 0.585881 O\n0.579393 0.579393 0.301808 O\n0.312758 0.312758 0.083442 O\n0.196814 0.196814 0.414119 O\n0.933489 0.933489 0.185800 O\n0.687242 0.687242 0.916558 O\n0.420607 0.420607 0.698192 O\n",
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{
"id": "mp-1174685",
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"structure_string": "Li10 Mn6 O16\n1.0\n-5.734522 -0.383308 -0.059176\n-2.956532 -0.241951 8.570908\n-0.385388 5.812310 0.022442\nLi Mn O\n10 6 16\ndirect\n0.124910 0.250007 0.250070 Li\n0.625068 0.249991 0.249871 Li\n0.874952 0.749992 0.750003 Li\n0.374995 0.749973 0.750115 Li\n0.124888 0.249956 0.750065 Li\n0.625087 0.250046 0.749899 Li\n0.483339 0.040610 0.506477 Li\n0.983626 0.040322 0.506665 Li\n0.766228 0.459691 0.993321 Li\n0.266549 0.459380 0.993498 Li\n0.875060 0.750027 0.250019 Mn\n0.375028 0.750004 0.250050 Mn\n0.489488 0.017488 0.998644 Mn\n0.989079 0.017566 0.998640 Mn\n0.760970 0.482407 0.501308 Mn\n0.260503 0.482541 0.501374 Mn\n0.744528 0.007488 0.230361 O\n0.244850 0.006768 0.230388 O\n0.005492 0.492538 0.269627 O\n0.505158 0.493244 0.269616 O\n0.884517 0.228087 0.997725 O\n0.384292 0.227969 0.997764 O\n0.365694 0.272045 0.502159 O\n0.865496 0.271890 0.502219 O\n0.636903 0.727979 0.478737 O\n0.137240 0.728119 0.478870 O\n0.113240 0.772023 0.021241 O\n0.612765 0.771900 0.021283 O\n0.001873 0.500196 0.724756 O\n0.501839 0.500240 0.724550 O\n0.748152 0.999775 0.775243 O\n0.248193 0.999740 0.775440 O\n",
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"formula_full": "Li10 Mn6 O16",
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{
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"structure_string": "Li8 Al3 Si5\n1.0\n6.259265 0.000000 0.000000\n0.000000 6.259265 0.000000\n0.000000 0.000000 6.259265\nLi Al Si\n8 3 5\ndirect\n0.253593 0.746407 0.253593 Li\n0.746407 0.253593 0.253593 Li\n0.253593 0.253593 0.746407 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.746407 0.746407 0.746407 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.247084 0.247084 0.247084 Si\n0.500000 0.500000 0.500000 Si\n0.752916 0.247084 0.752916 Si\n0.752916 0.752916 0.247084 Si\n0.247084 0.752916 0.752916 Si\n",
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{
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{
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"created_at": "2022-09-04T14:47:25.058147Z",
"structure_string": "Li3 Cr5 O8\n1.0\n5.194648 -3.015472 0.000000\n5.194648 3.015472 0.000000\n3.444179 0.000000 4.920881\nLi Cr O\n3 5 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.740525 0.740525 0.740525 O\n0.251910 0.251910 0.734693 O\n0.251910 0.734693 0.251910 O\n0.734693 0.251910 0.251910 O\n0.265307 0.748090 0.748090 O\n0.748090 0.265307 0.748090 O\n0.748090 0.748090 0.265307 O\n0.259475 0.259475 0.259475 O\n",
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{
"id": "mp-1174763",
"created_at": "2022-09-04T14:48:13.614796Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.918150 0.000000 0.000000\n-0.201918 -5.952368 0.000000\n-0.099837 0.000347 -8.251572\nLi Mn O\n5 3 8\ndirect\n0.999616 0.743144 0.267489 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000384 0.256856 0.732511 Li\n0.500000 0.500000 0.500000 Li\n0.995700 0.256753 0.263015 Mn\n0.004300 0.743247 0.736985 Mn\n0.500000 0.000000 0.000000 Mn\n0.481363 0.028246 0.246845 O\n0.003048 0.249021 0.481377 O\n0.037174 0.763246 0.990227 O\n0.490849 0.528219 0.750989 O\n0.509151 0.471781 0.249011 O\n0.996952 0.750979 0.518623 O\n0.962826 0.236754 0.009773 O\n0.518637 0.971754 0.753155 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.794419400888246,
"density_atomic": 0.11163127985843081,
"volume": 143.32900259041168,
"volume_molar": 5.394671428686648,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.34955613,
"energy_per_atom": -6.896847258125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.84955613,
"band_gap": 0.6335999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0013513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.381000Z",
"spacegroup": 2
},
{
"id": "mp-1174037",
"created_at": "2022-09-04T14:41:06.688666Z",
"structure_string": "Li5 Co3 O8\n1.0\n-4.914794 0.000000 0.000000\n0.859412 4.936227 0.000000\n-0.030881 -1.677249 -5.443356\nLi Co O\n5 3 8\ndirect\n0.263727 0.496830 0.119975 Li\n0.743607 0.497205 0.369414 Li\n0.256393 0.502795 0.630586 Li\n0.736273 0.503170 0.880025 Li\n0.500000 0.000000 0.000000 Li\n0.004758 0.998923 0.246370 Co\n0.995242 0.001077 0.753630 Co\n0.500000 0.000000 0.500000 Co\n0.102868 0.776732 0.946603 O\n0.642128 0.773814 0.203935 O\n0.129701 0.783877 0.448137 O\n0.646255 0.778561 0.679027 O\n0.353745 0.221439 0.320973 O\n0.870299 0.216123 0.551863 O\n0.357872 0.226186 0.796065 O\n0.897132 0.223268 0.053397 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.268953458237364,
"density_atomic": 0.12115819693860912,
"volume": 132.05874967012923,
"volume_molar": 4.970477369394511,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.97035937,
"energy_per_atom": -6.123147460625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.56035937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0257618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.991000Z",
"spacegroup": 2
}
]
}