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"structure_string": "Li12 Mn5 V3 P12 O48\n1.0\n8.677494 0.000000 0.000000\n0.004508 8.691918 0.000000\n0.386208 0.048245 12.313589\nLi Mn V P O\n12 5 3 12 48\ndirect\n0.923063 0.080461 0.697178 Li\n0.918222 0.697459 0.761504 Li\n0.791837 0.783230 0.175205 Li\n0.708782 0.280499 0.325808 Li\n0.584505 0.194056 0.739034 Li\n0.574988 0.582386 0.802793 Li\n0.422879 0.419008 0.197688 Li\n0.417118 0.803834 0.263171 Li\n0.291791 0.716953 0.674947 Li\n0.207290 0.216556 0.827077 Li\n0.087228 0.305027 0.238180 Li\n0.077220 0.920094 0.301422 Li\n0.747686 0.034575 0.896704 Mn\n0.747635 0.959418 0.390787 Mn\n0.247219 0.540956 0.890759 Mn\n0.253521 0.964845 0.104180 Mn\n0.248540 0.465963 0.396506 Mn\n0.752460 0.530944 0.608433 V\n0.752510 0.459824 0.111137 V\n0.252796 0.037736 0.610046 V\n0.963720 0.250760 0.493852 P\n0.894804 0.382930 0.852278 P\n0.898375 0.103226 0.152371 P\n0.603082 0.600592 0.351245 P\n0.603752 0.883605 0.642873 P\n0.539549 0.748082 0.007132 P\n0.462880 0.248201 0.994730 P\n0.396061 0.117180 0.355519 P\n0.395778 0.396103 0.653412 P\n0.100477 0.898561 0.847311 P\n0.104024 0.616718 0.141985 P\n0.039074 0.752121 0.507020 P\n0.955591 0.868210 0.433941 O\n0.919606 0.888406 0.851482 O\n0.931904 0.681845 0.596541 O\n0.928550 0.594343 0.165295 O\n0.894288 0.369518 0.572974 O\n0.855860 0.212319 0.820270 O\n0.851161 0.410798 0.971285 O\n0.857463 0.982023 0.244170 O\n0.843177 0.266843 0.187546 O\n0.831368 0.175944 0.433163 O\n0.829399 0.046571 0.049116 O\n0.804071 0.500206 0.781317 O\n0.697104 0.002966 0.706810 O\n0.671653 0.549670 0.456776 O\n0.670931 0.667906 0.068142 O\n0.654908 0.761445 0.309446 O\n0.635719 0.901673 0.519646 O\n0.641711 0.714289 0.678109 O\n0.643303 0.477975 0.261510 O\n0.608631 0.866908 0.926946 O\n0.570879 0.177961 0.903732 O\n0.575270 0.387537 0.650616 O\n0.570828 0.098854 0.331463 O\n0.549276 0.364964 0.065786 O\n0.454757 0.633172 0.934788 O\n0.428623 0.904917 0.667237 O\n0.421781 0.610509 0.354050 O\n0.432432 0.817799 0.098609 O\n0.398297 0.129204 0.077719 O\n0.356851 0.518216 0.745402 O\n0.356878 0.287626 0.321711 O\n0.355988 0.093907 0.476512 O\n0.342072 0.232612 0.689240 O\n0.330798 0.323907 0.933951 O\n0.326364 0.454313 0.550259 O\n0.303088 0.997403 0.291237 O\n0.197706 0.498243 0.206960 O\n0.171280 0.953527 0.950854 O\n0.172232 0.832695 0.567210 O\n0.152838 0.737274 0.807443 O\n0.139480 0.020344 0.756018 O\n0.136339 0.599049 0.019194 O\n0.141252 0.786346 0.177782 O\n0.109168 0.633106 0.426866 O\n0.070205 0.401796 0.829919 O\n0.072181 0.323135 0.403212 O\n0.078862 0.114508 0.150090 O\n0.049009 0.135318 0.565368 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9509395435444814,
"density_atomic": 0.08613812036343739,
"volume": 928.7409530468137,
"volume_molar": 6.99126093603058,
"formula_full": "Li12 Mn5 V3 P12 O48",
"formula_reduced": "Li12Mn5V3(PO4)12",
"formula_anonymous": "A3B5C12D12E48",
"energy": -608.63632193,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -562.22032193,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:57.295000Z",
"spacegroup": 1
},
{
"id": "mp-772448",
"created_at": "2022-09-04T14:47:07.317453Z",
"structure_string": "Mn3 Co3 Te2 O16\n1.0\n-5.930768 0.000000 0.000000\n2.964826 5.186623 0.000000\n-0.135650 -0.258649 -9.271106\nMn Co Te O\n3 3 2 16\ndirect\n0.169746 0.826935 0.792021 Mn\n0.828715 0.658099 0.289121 Mn\n0.332614 0.166626 0.295497 Mn\n0.663146 0.829203 0.786428 Co\n0.170849 0.337676 0.784281 Co\n0.826333 0.165056 0.280663 Co\n0.330082 0.661647 0.511619 Te\n0.670689 0.335000 0.010677 Te\n0.652949 0.823454 0.402976 O\n0.478205 0.521851 0.649234 O\n0.334347 0.670016 0.889903 O\n0.001797 0.994644 0.704063 O\n0.996210 0.992327 0.203359 O\n0.166575 0.339163 0.405761 O\n0.465442 0.956850 0.657373 O\n0.039494 0.530447 0.658540 O\n0.836308 0.172995 0.909740 O\n0.161974 0.809477 0.401935 O\n0.961720 0.489674 0.157264 O\n0.518998 0.049873 0.150838 O\n0.667416 0.340774 0.388720 O\n0.837437 0.653865 0.901044 O\n0.542556 0.505096 0.150927 O\n0.346600 0.169450 0.902292 O\n",
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"elements": [
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"Te",
"O"
],
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"density": 4.96559418193167,
"density_atomic": 0.08415580486913289,
"volume": 285.1853183190557,
"volume_molar": 7.155942206678166,
"formula_full": "Mn3 Co3 Te2 O16",
"formula_reduced": "Mn3Co3(TeO8)2",
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"energy": -169.18483036,
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"updated_at": "2021-11-28T01:37:58.864000Z",
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},
{
"id": "mp-1181766",
"created_at": "2022-09-04T14:47:12.770840Z",
"structure_string": "Fe8 O16\n1.0\n2.941738 0.000000 0.000000\n0.000000 10.164853 0.000000\n0.000000 0.051819 10.355669\nFe O\n8 16\ndirect\n0.000000 0.836151 0.658564 Fe\n0.000000 0.644771 0.175310 Fe\n0.500000 0.327804 0.137445 Fe\n0.500000 0.157099 0.656123 Fe\n0.000000 0.163849 0.341436 Fe\n0.000000 0.355229 0.824690 Fe\n0.500000 0.672196 0.862555 Fe\n0.500000 0.842901 0.343877 Fe\n0.000000 0.794351 0.857821 O\n0.000000 0.549178 0.848496 O\n0.000000 0.840585 0.223762 O\n0.000000 0.833766 0.464158 O\n0.500000 0.285736 0.334003 O\n0.500000 0.041432 0.335597 O\n0.500000 0.357133 0.704420 O\n0.500000 0.334497 0.945173 O\n0.000000 0.205649 0.142179 O\n0.000000 0.450822 0.151504 O\n0.000000 0.159415 0.776238 O\n0.000000 0.166234 0.535842 O\n0.500000 0.714264 0.665997 O\n0.500000 0.958568 0.664403 O\n0.500000 0.642867 0.295580 O\n0.500000 0.665503 0.054827 O\n",
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"density": 3.7684863402553574,
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"volume": 309.6586766955623,
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"formula_full": "Fe8 O16",
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"formula_anonymous": "AB2",
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}
]
}