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{
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{
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{
"id": "mp-1220505",
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{
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"structure_string": "Li12 Ti8 Cr4 O24\n1.0\n-3.549106 -5.653322 -0.007488\n6.099972 -2.803939 -0.006602\n-2.570662 2.327734 10.059473\nLi Ti Cr O\n12 8 4 24\ndirect\n0.708608 0.209869 0.876266 Li\n0.457308 0.956615 0.623465 Li\n0.208172 0.706242 0.374106 Li\n0.958277 0.459842 0.126070 Li\n0.369915 0.882340 0.876263 Li\n0.118417 0.632872 0.624388 Li\n0.869223 0.384076 0.375490 Li\n0.619361 0.134522 0.126603 Li\n0.047841 0.534154 0.874879 Li\n0.797426 0.284371 0.623774 Li\n0.546920 0.032665 0.373535 Li\n0.297651 0.782126 0.124978 Li\n0.746341 0.748450 0.754132 Ti\n0.490536 0.490051 0.500730 Ti\n0.236063 0.236833 0.251634 Ti\n0.993053 0.996185 0.005655 Ti\n0.676924 0.677716 0.998869 Ti\n0.421322 0.418926 0.745065 Ti\n0.171559 0.169292 0.493904 Ti\n0.931057 0.929669 0.249543 Ti\n0.084128 0.084414 0.750725 Cr\n0.831437 0.831101 0.499529 Cr\n0.584175 0.584244 0.250542 Cr\n0.333814 0.333426 0.999916 Cr\n0.051444 0.826022 0.814317 O\n0.799287 0.574594 0.564657 O\n0.550749 0.326890 0.315373 O\n0.301489 0.077099 0.063832 O\n0.368156 0.589818 0.934299 O\n0.116138 0.341960 0.686253 O\n0.863292 0.088900 0.436174 O\n0.616626 0.840305 0.184610 O\n0.724450 0.483147 0.813670 O\n0.477857 0.229740 0.564461 O\n0.235020 0.975665 0.315637 O\n0.977892 0.731032 0.063638 O\n0.687348 0.937605 0.935172 O\n0.443258 0.683953 0.685576 O\n0.188807 0.436630 0.437110 O\n0.931939 0.188759 0.184181 O\n0.385107 0.160460 0.813291 O\n0.132141 0.909729 0.564982 O\n0.886056 0.661071 0.314463 O\n0.633530 0.413593 0.064381 O\n0.032364 0.256821 0.936461 O\n0.783547 0.007384 0.686008 O\n0.531097 0.754448 0.436090 O\n0.282872 0.504383 0.185304 O\n",
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"formula_full": "Li12 Ti8 Cr4 O24",
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{
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{
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{
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"id": "mp-29129",
"created_at": "2022-09-04T14:47:57.580543Z",
"structure_string": "K8 Te8 O20\n1.0\n15.485722 0.000000 0.000000\n0.000000 5.610081 0.000000\n0.000000 0.524104 7.893198\nK Te O\n8 8 20\ndirect\n0.432866 0.266136 0.625728 K\n0.932866 0.233864 0.374272 K\n0.567134 0.733864 0.374272 K\n0.067134 0.766136 0.625728 K\n0.319200 0.736689 0.881676 K\n0.819200 0.763311 0.118324 K\n0.680800 0.263311 0.118324 K\n0.180800 0.236689 0.881676 K\n0.315775 0.800427 0.418078 Te\n0.815775 0.699573 0.581922 Te\n0.684225 0.199573 0.581922 Te\n0.184225 0.300427 0.418078 Te\n0.433997 0.250919 0.119533 Te\n0.933997 0.249081 0.880467 Te\n0.566003 0.749081 0.880467 Te\n0.066003 0.750919 0.119533 Te\n0.353097 0.225763 0.944836 O\n0.853097 0.274237 0.055164 O\n0.646903 0.774237 0.055164 O\n0.146903 0.725763 0.944836 O\n0.361657 0.156377 0.313414 O\n0.861657 0.343623 0.686586 O\n0.638343 0.843623 0.686586 O\n0.138343 0.656377 0.313414 O\n0.433874 0.581880 0.145383 O\n0.933874 0.918120 0.854617 O\n0.566126 0.418120 0.854617 O\n0.066126 0.081880 0.145383 O\n0.256011 0.498898 0.554722 O\n0.756011 0.001102 0.445278 O\n0.743989 0.501102 0.445278 O\n0.243989 0.998898 0.554722 O\n0.091373 0.267313 0.567298 O\n0.591373 0.232687 0.432702 O\n0.908627 0.732687 0.432702 O\n0.408627 0.767313 0.567298 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Te",
"O"
],
"chemical_system": "K-O-Te",
"density": 4.004232166738931,
"density_atomic": 0.05249874399830922,
"volume": 685.7306910268067,
"volume_molar": 11.471018735598607,
"formula_full": "K8 Te8 O20",
"formula_reduced": "K2Te2O5",
"formula_anonymous": "A2B2C5",
"energy": -197.06730657,
"energy_per_atom": -5.474091849166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.32730657,
"band_gap": 3.1500000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.100000Z",
"spacegroup": 14
}
]
}