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{
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{
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{
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"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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{
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"structure_string": "H16 C22 O6\n1.0\n6.443678 -0.025005 1.791581\n2.308635 6.185329 0.440661\n0.050380 0.028359 10.065331\nH C O\n16 22 6\ndirect\n0.826905 0.599599 0.615823 H\n0.138885 0.098585 0.863681 H\n0.861115 0.901416 0.136318 H\n0.825672 0.662769 0.982950 H\n0.384580 0.403673 0.058947 H\n0.615419 0.596328 0.941053 H\n0.103958 0.526901 0.153812 H\n0.896041 0.473100 0.846188 H\n0.174328 0.337232 0.017050 H\n0.717582 0.426682 0.329628 H\n0.385440 0.644982 0.214620 H\n0.614559 0.355020 0.785379 H\n0.338815 0.944810 0.050903 H\n0.661185 0.055191 0.949097 H\n0.173094 0.400402 0.384177 H\n0.282417 0.573319 0.670372 H\n0.228738 0.916315 0.671158 C\n0.789093 0.892165 0.413020 C\n0.210907 0.107836 0.586980 C\n0.756555 0.931659 0.560957 C\n0.807256 0.067911 0.178864 C\n0.773080 0.624219 0.896651 C\n0.226920 0.375782 0.103349 C\n0.192743 0.932091 0.821135 C\n0.771261 0.083687 0.328842 C\n0.243445 0.068342 0.439043 C\n0.274498 0.719655 0.612303 C\n0.316147 0.980336 0.159002 C\n0.299066 0.857735 0.389263 C\n0.700933 0.142266 0.610736 C\n0.339718 0.810866 0.249756 C\n0.660281 0.189135 0.750244 C\n0.683853 0.019665 0.840998 C\n0.255051 0.195906 0.204420 C\n0.744949 0.804095 0.795579 C\n0.221714 0.236431 0.344260 C\n0.778285 0.763570 0.655740 C\n0.725501 0.280346 0.387697 C\n0.827061 0.709868 0.364617 O\n0.687333 0.315161 0.523026 O\n0.312666 0.684840 0.476973 O\n0.781371 0.224630 0.102800 O\n0.218628 0.775371 0.897200 O\n0.172938 0.290133 0.635383 O\n",
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{
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"structure_string": "Li4 Fe4 O12\n1.0\n4.756230 0.000000 0.000000\n0.000000 4.805587 0.000000\n0.000000 0.000000 7.975651\nLi Fe O\n4 4 12\ndirect\n0.000000 0.000000 0.298089 Li\n0.500000 0.000000 0.187795 Li\n0.000000 0.500000 0.687795 Li\n0.500000 0.500000 0.798089 Li\n0.000000 0.000000 0.898174 Fe\n0.500000 0.000000 0.587714 Fe\n0.000000 0.500000 0.087714 Fe\n0.500000 0.500000 0.398174 Fe\n0.201298 0.177718 0.071172 O\n0.701298 0.322282 0.571172 O\n0.798699 0.322282 0.914722 O\n0.750000 0.348527 0.242947 O\n0.250000 0.651474 0.242947 O\n0.701301 0.822282 0.414722 O\n0.298702 0.677718 0.571172 O\n0.798702 0.822282 0.071172 O\n0.298699 0.177718 0.414722 O\n0.750000 0.848527 0.742947 O\n0.201301 0.677718 0.914722 O\n0.250000 0.151474 0.742947 O\n",
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],
"chemical_system": "Fe-Li-O",
"density": 4.036560637847973,
"density_atomic": 0.10971210856690962,
"volume": 182.2952840962189,
"volume_molar": 5.489039303558097,
"formula_full": "Li4 Fe4 O12",
"formula_reduced": "LiFeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.1082431999999995,
"spacegroup": 52
},
{
"id": "jvasp-116868",
"created_at": "2022-09-04T14:38:46.649450Z",
"updated_at": "2022-09-04T14:38:46.649468Z",
"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.665550104422954,
"density_atomic": 0.10971883376353475,
"volume": 200.51252137271385,
"volume_molar": 5.488702853859051,
"formula_full": "Li4 Fe3 Ni3 O12",
"formula_reduced": "Li4Fe3(NiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy_above_hull": 2.535784804545454,
"spacegroup": 2
}
]
}