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{
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{
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{
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{
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{
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"structure_string": "Cs1 Mg14 Si1 O16\n1.0\n8.826174 0.000000 0.000000\n0.000000 8.527315 0.000000\n0.000000 -0.000000 4.638213\nCs Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.247025 0.500000 Mg\n-0.000000 0.752975 0.500000 Mg\n0.500000 0.249269 0.500000 Mg\n0.500000 0.750731 0.500000 Mg\n0.249464 0.000000 0.500000 Mg\n0.260027 0.500000 0.500000 Mg\n0.750536 0.000000 0.500000 Mg\n0.739973 0.500000 0.500000 Mg\n0.262780 0.249792 -0.000000 Mg\n0.262780 0.750208 0.000000 Mg\n0.737220 0.249792 0.000000 Mg\n0.737220 0.750208 0.000000 Mg\n-0.000000 0.000000 0.000000 Si\n0.237568 0.000000 0.000000 O\n0.286806 0.500000 0.000000 O\n0.762432 0.000000 -0.000000 O\n0.713194 0.500000 0.000000 O\n0.249589 0.249369 0.500000 O\n0.249589 0.750631 0.500000 O\n0.750411 0.249369 0.500000 O\n0.750411 0.750631 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.196584 0.000000 O\n-0.000000 0.803416 -0.000000 O\n0.500000 0.238534 0.000000 O\n0.500000 0.761466 -0.000000 O\n",
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"structure_string": "Li6 Ti2 Fe6 O16\n1.0\n2.959218 -5.125516 0.000000\n2.959218 5.125516 0.000000\n0.000000 0.000000 9.616605\nLi Ti Fe O\n6 2 6 16\ndirect\n0.823987 0.176013 0.558338 Li\n0.823987 0.647973 0.558338 Li\n0.352027 0.176013 0.558338 Li\n0.647973 0.823987 0.058338 Li\n0.176013 0.352027 0.058338 Li\n0.176013 0.823987 0.058338 Li\n0.666667 0.333333 0.002600 Ti\n0.333333 0.666667 0.502600 Ti\n0.830537 0.169463 0.284843 Fe\n0.830537 0.661075 0.284843 Fe\n0.338925 0.169463 0.284843 Fe\n0.661075 0.830537 0.784843 Fe\n0.169463 0.338925 0.784843 Fe\n0.169463 0.830537 0.784843 Fe\n0.832613 0.167387 0.909152 O\n0.963557 0.481778 0.154143 O\n0.832613 0.665226 0.909152 O\n0.000000 0.000000 0.677290 O\n0.666667 0.333333 0.404704 O\n0.000000 0.000000 0.177290 O\n0.518222 0.036443 0.154143 O\n0.518222 0.481778 0.154143 O\n0.334774 0.167387 0.909152 O\n0.665226 0.832613 0.409152 O\n0.481778 0.518222 0.654143 O\n0.333333 0.666667 0.904704 O\n0.167387 0.334774 0.409152 O\n0.481778 0.963557 0.654143 O\n0.036443 0.518222 0.654143 O\n0.167387 0.832613 0.409152 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.146453453858292,
"density_atomic": 0.10283830919819417,
"volume": 291.7200820774171,
"volume_molar": 5.855931322629863,
"formula_full": "Li6 Ti2 Fe6 O16",
"formula_reduced": "Li3TiFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -223.98848952,
"energy_per_atom": -7.466282984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.46048952,
"band_gap": 1.8205,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.998044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.757000Z",
"spacegroup": 186
},
{
"id": "mp-1177580",
"created_at": "2022-09-04T14:39:58.309142Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.660259 0.000000 0.000000\n-0.848264 8.635170 0.000000\n-3.481608 -3.746691 11.552986\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999992 0.999124 0.126591 Li\n0.001498 0.992708 0.625066 Li\n0.710637 0.293201 0.377154 Li\n0.500746 0.502232 0.251336 Li\n0.710236 0.292523 0.875122 Li\n0.499520 0.499767 0.498250 Li\n0.289583 0.711079 0.125809 Li\n0.499604 0.499084 0.750176 Li\n0.498504 0.499002 0.000141 Li\n0.285634 0.707614 0.622446 Li\n0.001332 0.999789 0.375451 Li\n0.002873 0.005668 0.873122 Li\n0.942018 0.629957 0.684029 Mn\n0.626650 0.944036 0.435838 Mn\n0.057294 0.376619 0.315157 Mn\n0.057972 0.368850 0.813513 Mn\n0.943234 0.623557 0.180916 V\n0.379079 0.054927 0.070746 V\n0.620252 0.943414 0.931230 V\n0.378099 0.056933 0.568917 V\n0.712907 0.290212 0.125502 P\n0.864676 0.665101 0.434295 P\n0.661608 0.860971 0.183971 P\n0.713932 0.290355 0.624549 P\n0.859264 0.666650 0.930353 P\n0.663749 0.868242 0.682260 P\n0.332151 0.133823 0.316440 P\n0.139449 0.338361 0.067446 P\n0.288225 0.713178 0.375223 P\n0.337094 0.130758 0.817732 P\n0.141668 0.334520 0.567230 P\n0.283866 0.708409 0.874629 P\n0.985415 0.660800 0.043377 O\n0.949394 0.611182 0.338788 O\n0.739625 0.175189 0.017602 O\n0.988138 0.656735 0.549129 O\n0.826450 0.270110 0.239051 O\n0.844366 0.842907 0.196960 O\n0.735016 0.464675 0.114350 O\n0.854824 0.849565 0.455244 O\n0.944840 0.615388 0.834528 O\n0.735490 0.174318 0.513526 O\n0.826713 0.266279 0.736719 O\n0.847640 0.859853 0.697020 O\n0.702706 0.549266 0.398980 O\n0.601901 0.952087 0.090849 O\n0.665390 0.983816 0.300960 O\n0.537364 0.262849 0.134661 O\n0.741102 0.463407 0.612115 O\n0.543227 0.701908 0.148448 O\n0.839950 0.849833 0.949995 O\n0.700451 0.546224 0.895632 O\n0.598257 0.955599 0.586718 O\n0.448494 0.295017 0.350070 O\n0.658807 0.990293 0.796237 O\n0.539159 0.266382 0.634947 O\n0.465592 0.739608 0.367998 O\n0.342209 0.008848 0.204494 O\n0.550744 0.705654 0.647738 O\n0.388455 0.051332 0.413197 O\n0.299043 0.456243 0.103450 O\n0.157518 0.156193 0.053929 O\n0.450224 0.293526 0.851689 O\n0.262740 0.535760 0.382570 O\n0.461308 0.734231 0.868388 O\n0.340504 0.008570 0.703349 O\n0.401977 0.045897 0.913666 O\n0.300941 0.454531 0.603285 O\n0.147079 0.144629 0.294774 O\n0.176151 0.739006 0.264589 O\n0.261429 0.823167 0.485117 O\n0.047511 0.398370 0.160450 O\n0.159902 0.151527 0.549698 O\n0.257669 0.533564 0.884968 O\n0.152963 0.139800 0.802901 O\n0.174313 0.731341 0.761060 O\n0.017917 0.337368 0.451724 O\n0.257719 0.824337 0.982501 O\n0.052629 0.384794 0.661305 O\n0.015398 0.337355 0.950619 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1645064339599767,
"density_atomic": 0.09259637124729468,
"volume": 863.9647420561018,
"volume_molar": 6.503646610423671,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.62305166,
"energy_per_atom": -7.59528814575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.17505166,
"band_gap": 0.6365999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.232000Z",
"spacegroup": 1
}
]
}