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{
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{
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{
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{
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"structure_string": "K8 V4 P4 C4 O28\n1.0\n-0.002732 6.761478 0.022944\n0.189587 0.038470 11.261987\n9.795222 -0.004380 -0.072884\nK V P C O\n8 4 4 4 28\ndirect\n0.478878 0.125802 0.236329 K\n0.477050 0.626198 0.236983 K\n0.024466 0.120990 0.234941 K\n0.023027 0.620567 0.233671 K\n0.527454 0.376017 0.761093 K\n0.519111 0.874812 0.766576 K\n0.981688 0.377207 0.767994 K\n0.973605 0.878428 0.762353 K\n0.749942 0.887973 0.360785 V\n0.249591 0.111895 0.639355 V\n0.746857 0.388636 0.360557 V\n0.252275 0.611416 0.639378 V\n0.246343 0.361795 0.433435 P\n0.252569 0.861650 0.433865 P\n0.749921 0.138397 0.566254 P\n0.750621 0.638133 0.566380 P\n0.749196 0.366058 0.106123 C\n0.749917 0.866017 0.106417 C\n0.250999 0.134085 0.893739 C\n0.250859 0.633860 0.893785 C\n0.251148 0.146368 0.020210 O\n0.250678 0.646508 0.020196 O\n0.751238 0.353585 0.979687 O\n0.749204 0.853811 0.979948 O\n0.740218 0.469207 0.168837 O\n0.744554 0.969102 0.169529 O\n0.243101 0.031045 0.830716 O\n0.258719 0.530677 0.831163 O\n0.756260 0.276434 0.195038 O\n0.756172 0.776153 0.195084 O\n0.258791 0.223785 0.805011 O\n0.243054 0.723447 0.804826 O\n0.754437 0.055932 0.439259 O\n0.749934 0.556793 0.438305 O\n0.248234 0.443266 0.561453 O\n0.250502 0.944101 0.560943 O\n0.243305 0.227959 0.477774 O\n0.259009 0.728187 0.479427 O\n0.741674 0.271833 0.520568 O\n0.745120 0.772041 0.522254 O\n0.058686 0.387921 0.346203 O\n0.062759 0.884213 0.347634 O\n0.435211 0.385161 0.346815 O\n0.439444 0.887030 0.345877 O\n0.562231 0.111289 0.652403 O\n0.563307 0.612396 0.653785 O\n0.938822 0.117625 0.654333 O\n0.939818 0.614195 0.652708 O\n",
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{
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{
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{
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{
"id": "mp-1174759",
"created_at": "2022-09-04T14:39:24.099280Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.936420 0.000000 0.000000\n1.452000 6.422114 0.000000\n0.745729 1.090791 13.473884\nLi Mn Co O\n8 2 4 14\ndirect\n0.151167 0.915025 0.783646 Li\n0.983318 0.510186 0.499868 Li\n0.857592 0.069504 0.214705 Li\n0.576238 0.216259 0.641263 Li\n0.422352 0.785458 0.359309 Li\n0.268717 0.360580 0.076547 Li\n0.741245 0.640368 0.919818 Li\n0.831292 0.581494 0.718290 Li\n0.006165 0.999406 0.999056 Mn\n0.434021 0.297405 0.850919 Mn\n0.716573 0.135660 0.430093 Co\n0.572871 0.715658 0.145182 Co\n0.284641 0.840933 0.576798 Co\n0.147616 0.425726 0.287118 Co\n0.600883 0.980637 0.894580 O\n0.412400 0.569333 0.600046 O\n0.286470 0.111413 0.329075 O\n0.978834 0.255744 0.760564 O\n0.873046 0.830337 0.471283 O\n0.719192 0.398582 0.185745 O\n0.148015 0.686523 0.044564 O\n0.677813 0.895991 0.668940 O\n0.570943 0.453468 0.386545 O\n0.404889 0.032457 0.102292 O\n0.144145 0.156591 0.532638 O\n0.996155 0.742470 0.245356 O\n0.897511 0.309971 0.951078 O\n0.295893 0.582819 0.824684 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0853511137293115,
"density_atomic": 0.11019681524715685,
"volume": 254.09082773580806,
"volume_molar": 5.464895465892671,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.45916734,
"energy_per_atom": -6.5163988335714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.95316734,
"band_gap": 0.2248999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.587000Z",
"spacegroup": 1
},
{
"id": "mp-695648",
"created_at": "2022-09-04T14:39:24.114483Z",
"structure_string": "K1 Na6 Al7 Si9 O32\n1.0\n8.529456 0.000000 0.000000\n-0.108395 10.126351 0.000000\n-0.129887 -5.024688 8.813677\nK Na Al Si O\n1 6 7 9 32\ndirect\n0.468001 0.011074 0.008141 K\n0.501580 0.439757 0.427878 Na\n0.487658 0.579203 0.040542 Na\n0.009704 0.461787 0.022632 Na\n0.986247 0.984979 0.452868 Na\n0.508707 0.975051 0.546383 Na\n0.999984 0.580214 0.555132 Na\n0.688114 0.108240 0.346966 Al\n0.152645 0.337427 0.667523 Al\n0.182432 0.771190 0.089370 Al\n0.728435 0.652669 0.329209 Al\n0.183041 0.316624 0.225126 Al\n0.183784 0.917746 0.675724 Al\n0.804343 0.905458 0.678802 Al\n0.309454 0.111083 0.352257 Si\n0.316310 0.655414 0.760202 Si\n0.687433 0.645978 0.764412 Si\n0.857858 0.329761 0.670861 Si\n0.810707 0.767173 0.092462 Si\n0.321664 0.245628 0.888154 Si\n0.688791 0.239333 0.894416 Si\n0.246180 0.669353 0.337364 Si\n0.821191 0.320387 0.229307 Si\n0.317350 0.244182 0.304429 O\n0.685899 0.241297 0.281616 O\n0.491478 0.072353 0.374505 O\n0.502478 0.617437 0.702098 O\n0.213185 0.500326 0.657869 O\n0.772111 0.480181 0.674232 O\n0.787851 0.176890 0.522089 O\n0.214387 0.168332 0.509823 O\n0.318365 0.710243 0.941249 O\n0.680560 0.712051 0.948805 O\n0.790631 0.329153 0.825437 O\n0.986864 0.730526 0.025639 O\n0.230046 0.355230 0.838705 O\n0.222253 0.960139 0.217170 O\n0.782202 0.942678 0.215405 O\n0.324906 0.068419 0.755420 O\n0.674963 0.057239 0.788438 O\n0.771868 0.654057 0.160612 O\n0.509113 0.308550 0.924628 O\n0.218929 0.652323 0.170204 O\n0.246467 0.265231 0.042732 O\n0.775692 0.292107 0.057973 O\n0.530404 0.570942 0.289260 O\n0.435762 0.705038 0.393485 O\n0.746323 0.830074 0.487634 O\n0.182088 0.827463 0.472310 O\n0.182801 0.518258 0.337714 O\n0.825415 0.505754 0.342204 O\n0.992708 0.254842 0.229295 O\n0.993621 0.975749 0.707989 O\n0.780987 0.758730 0.724345 O\n0.250029 0.787675 0.730960 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"K",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-Na-O-Si",
"density": 2.4663170843753988,
"density_atomic": 0.07224890158946591,
"volume": 761.2572480689332,
"volume_molar": 8.335269640802462,
"formula_full": "K1 Na6 Al7 Si9 O32",
"formula_reduced": "KNa6Al7Si9O32",
"formula_anonymous": "AB6C7D9E32",
"energy": -402.18814088,
"energy_per_atom": -7.312511652363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.30814088,
"band_gap": 3.8663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.860000Z",
"spacegroup": 1
}
]
}