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{
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"structure_string": "Mg2 Zr2 Si4 O14\n1.0\n-3.272481 3.374600 4.671188\n3.272481 -3.374600 4.671188\n3.272481 3.374600 -4.671188\nMg Zr Si O\n2 2 4 14\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.925803 0.175803 0.750000 O\n0.324791 0.574791 0.750000 O\n0.934795 0.581480 0.760799 O\n0.320681 0.173995 0.739201 O\n0.934795 0.173995 0.353314 O\n0.320681 0.581481 0.146686 O\n0.074197 0.824197 0.250000 O\n0.675209 0.425209 0.250000 O\n0.065205 0.418520 0.239201 O\n0.679319 0.826005 0.260799 O\n0.065205 0.826005 0.646686 O\n0.679319 0.418519 0.853314 O\n0.623137 0.873137 0.750000 O\n0.376863 0.126863 0.250000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"Zr",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zr",
"density": 4.566097971774482,
"density_atomic": 0.10661931967772156,
"volume": 206.3415904969141,
"volume_molar": 5.648264102794068,
"formula_full": "Mg2 Zr2 Si4 O14",
"formula_reduced": "MgZrSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -183.47566254999995,
"energy_per_atom": -8.339802843181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.85766255,
"band_gap": 2.763699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.234000Z",
"spacegroup": 74
},
{
"id": "mp-1097058",
"created_at": "2022-09-04T14:48:22.451515Z",
"structure_string": "Li18 Mn36 O72\n1.0\n8.268102 -0.000429 2.727338\n4.135481 12.360145 1.358037\n0.233496 -0.005726 13.201542\nLi Mn O\n18 36 72\ndirect\n0.788621 0.750195 0.419766 Li\n0.462856 0.749526 0.079537 Li\n0.205070 0.915644 0.913074 Li\n0.795119 0.082372 0.085232 Li\n0.882562 0.916286 0.586403 Li\n0.206892 0.585930 0.249803 Li\n0.457882 0.085655 0.749638 Li\n0.876554 0.250962 0.251240 Li\n0.542084 0.250556 0.918831 Li\n0.792841 0.413237 0.750719 Li\n0.544422 0.913183 0.250847 Li\n0.116319 0.416402 0.085879 Li\n0.467004 0.415820 0.413942 Li\n0.209526 0.249622 0.580866 Li\n0.884601 0.582942 0.913919 Li\n0.536690 0.583448 0.586381 Li\n0.122992 0.750278 0.750503 Li\n0.117952 0.082736 0.414706 Li\n0.828712 0.334377 0.497190 Mn\n0.995466 0.168675 0.834868 Mn\n0.168234 0.830705 0.333525 Mn\n0.672194 0.502197 0.164537 Mn\n0.162861 0.166261 0.003186 Mn\n0.167412 0.997307 0.166253 Mn\n0.503099 0.668828 0.335963 Mn\n0.168188 0.666682 0.504681 Mn\n0.505256 0.165735 0.330874 Mn\n0.169252 0.330886 0.834032 Mn\n0.001763 0.831209 0.165718 Mn\n0.841686 0.834054 0.995545 Mn\n0.675376 0.164855 0.496825 Mn\n0.330767 0.498023 0.833955 Mn\n0.504811 0.332129 0.168306 Mn\n0.837137 0.334037 0.004065 Mn\n0.324520 0.834306 0.505223 Mn\n0.998272 0.499827 0.499608 Mn\n0.825212 0.502233 0.335784 Mn\n0.838569 0.666236 0.669456 Mn\n0.325393 0.166612 0.169124 Mn\n0.160803 0.331897 0.330705 Mn\n0.496213 0.832137 0.668383 Mn\n0.500265 0.500578 0.000568 Mn\n0.677962 0.831093 0.830594 Mn\n0.503329 0.999521 0.998797 Mn\n0.499700 0.000279 0.500734 Mn\n0.499960 0.665745 0.831153 Mn\n0.168729 0.497491 0.667157 Mn\n0.162808 0.002311 0.665575 Mn\n0.829110 0.668859 0.164714 Mn\n0.163893 0.665489 0.994780 Mn\n0.838928 0.997820 0.334383 Mn\n0.835567 0.169276 0.666348 Mn\n0.500734 0.331140 0.666031 Mn\n0.836767 0.002259 0.834663 Mn\n0.548895 0.168838 0.171978 O\n0.392537 0.006831 0.159108 O\n0.762866 0.823634 0.150165 O\n0.241721 0.843894 0.172942 O\n0.247102 0.509209 0.988225 O\n0.066846 0.824300 0.005346 O\n0.762695 0.157279 0.827870 O\n0.756543 0.008306 0.488822 O\n0.761170 0.324787 0.651721 O\n0.614218 0.840637 0.988120 O\n0.424556 0.322756 0.322225 O\n0.888070 0.510714 0.177658 O\n0.605102 0.006092 0.340963 O\n0.926043 0.010687 0.676960 O\n0.764725 0.990728 0.989101 O\n0.935007 0.176195 0.000962 O\n0.609985 0.669390 0.672139 O\n0.053281 0.494437 0.340969 O\n0.940950 0.506571 0.659708 O\n0.236306 0.010165 0.012251 O\n0.071591 0.323870 0.995970 O\n0.898007 0.346813 0.343364 O\n0.758414 0.153087 0.341646 O\n0.452566 0.496119 0.158808 O\n0.754779 0.490482 0.489906 O\n0.390425 0.159096 0.010844 O\n0.591538 0.174141 0.651605 O\n0.753285 0.821154 0.675167 O\n0.938221 0.992051 0.176633 O\n0.549846 0.505691 0.841178 O\n0.250314 0.673783 0.349283 O\n0.546389 0.840753 0.511506 O\n0.414716 0.342668 0.824406 O\n0.599679 0.656525 0.167114 O\n0.383702 0.677339 0.506273 O\n0.602183 0.340589 0.011607 O\n0.397667 0.659163 0.990175 O\n0.074518 0.657295 0.661505 O\n0.755676 0.489893 0.010489 O\n0.244161 0.845519 0.658652 O\n0.064605 0.010876 0.823692 O\n0.234034 0.174294 0.849494 O\n0.106324 0.157040 0.160641 O\n0.454746 0.159047 0.490048 O\n0.935798 0.677626 0.996167 O\n0.251669 0.653766 0.840096 O\n0.939745 0.659195 0.510798 O\n0.920084 0.841781 0.323648 O\n0.108814 0.824244 0.496027 O\n0.601045 0.511055 0.322870 O\n0.412633 0.823568 0.350378 O\n0.075780 0.673237 0.151414 O\n0.112742 0.489372 0.824017 O\n0.743952 0.656824 0.333462 O\n0.240561 0.510643 0.513064 O\n0.915622 0.323692 0.849338 O\n0.057026 0.341121 0.489089 O\n0.752917 0.671412 0.822486 O\n0.605119 0.323608 0.505439 O\n0.245106 0.990688 0.511130 O\n0.075928 0.988733 0.323566 O\n0.912830 0.847032 0.842160 O\n0.890377 0.176416 0.503146 O\n0.251704 0.172735 0.322009 O\n0.433123 0.823019 0.822454 O\n0.752744 0.345209 0.158050 O\n0.393857 0.491886 0.676498 O\n0.252343 0.321717 0.174744 O\n0.395151 0.994749 0.659310 O\n0.083167 0.156475 0.672149 O\n0.240885 0.344548 0.673868 O\n0.612084 0.994032 0.840400 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.029350384488502,
"density_atomic": 0.09393993727276705,
"volume": 1341.2825647747914,
"volume_molar": 6.410628892069532,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.51959272,
"energy_per_atom": -7.766028513650793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.00759272,
"band_gap": 0.3487999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.934000Z",
"spacegroup": 1
}
]
}