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"structure_string": "Na11 La7 Th2 Ti20 O60\n1.0\n-5.508181 0.000000 0.000000\n-0.019725 -5.508622 0.000000\n-0.014871 -0.039577 38.841877\nNa La Th Ti O\n11 7 2 20 60\ndirect\n0.010718 0.007287 0.150559 Na\n0.014390 0.007168 0.347961 Na\n0.013933 0.005410 0.553619 Na\n0.006148 0.007318 0.748722 Na\n0.005751 0.006902 0.948896 Na\n0.495515 0.506650 0.049010 Na\n0.501347 0.508882 0.647380 Na\n0.502438 0.505988 0.253632 Na\n0.494076 0.507274 0.848876 Na\n0.513409 0.493871 0.345573 Na\n0.513811 0.496785 0.556103 Na\n0.505874 0.494279 0.748674 La\n0.506677 0.494508 0.949060 La\n0.999934 0.995844 0.252807 La\n0.991503 0.994044 0.048620 La\n0.001535 0.994612 0.648396 La\n0.995231 0.999377 0.450043 La\n0.992814 0.994300 0.848970 La\n0.490036 0.498990 0.450175 Th\n0.524664 0.494959 0.150600 Th\n0.999934 0.509599 0.999049 Ti\n0.007946 0.508798 0.099714 Ti\n0.011270 0.505687 0.200915 Ti\n0.012215 0.503738 0.301504 Ti\n0.000663 0.495066 0.396297 Ti\n0.999385 0.510254 0.798696 Ti\n0.502957 0.006145 0.099217 Ti\n0.498457 0.006606 0.998872 Ti\n0.498738 0.999614 0.504228 Ti\n0.511979 0.004751 0.301770 Ti\n0.506851 0.002408 0.201705 Ti\n0.515763 0.004954 0.599017 Ti\n0.500430 0.010638 0.898774 Ti\n0.501518 0.999937 0.396037 Ti\n0.504750 0.008766 0.698415 Ti\n0.498474 0.006365 0.798585 Ti\n0.997598 0.496199 0.504013 Ti\n0.004523 0.505978 0.698683 Ti\n0.015745 0.500764 0.599119 Ti\n0.001797 0.506625 0.898776 Ti\n0.000676 0.420457 0.051371 O\n0.995404 0.426826 0.248711 O\n0.006903 0.430232 0.449366 O\n0.995327 0.428017 0.650375 O\n0.002118 0.422945 0.850912 O\n0.262475 0.266829 0.189342 O\n0.244111 0.249372 0.593554 O\n0.259286 0.258916 0.394523 O\n0.264263 0.266901 0.110533 O\n0.243165 0.246379 0.305767 O\n0.255399 0.252868 0.792896 O\n0.255113 0.251877 0.993074 O\n0.258892 0.259122 0.504299 O\n0.253682 0.253389 0.708318 O\n0.256801 0.253064 0.908679 O\n0.239702 0.757280 0.206482 O\n0.242051 0.751962 0.008700 O\n0.238413 0.759006 0.092794 O\n0.238491 0.750217 0.291610 O\n0.250316 0.748112 0.488831 O\n0.243305 0.750564 0.692988 O\n0.237664 0.753221 0.608002 O\n0.250642 0.747923 0.410699 O\n0.243506 0.752032 0.893047 O\n0.242244 0.753037 0.808426 O\n0.494214 0.907179 0.149690 O\n0.488197 0.921606 0.350398 O\n0.487993 0.922386 0.549242 O\n0.496334 0.923821 0.750768 O\n0.497133 0.922694 0.951057 O\n0.500892 0.069077 0.051125 O\n0.493818 0.069236 0.248927 O\n0.495488 0.069081 0.650420 O\n0.493356 0.082117 0.449379 O\n0.502870 0.067412 0.850846 O\n0.747518 0.248280 0.109725 O\n0.747158 0.248296 0.190318 O\n0.753704 0.235187 0.305982 O\n0.750225 0.244387 0.708121 O\n0.757974 0.239271 0.395305 O\n0.753802 0.237626 0.593404 O\n0.756585 0.240424 0.503581 O\n0.752146 0.243143 0.793007 O\n0.752442 0.243154 0.908462 O\n0.752070 0.241898 0.993222 O\n0.742042 0.745011 0.092594 O\n0.745925 0.742975 0.008600 O\n0.740264 0.745177 0.206758 O\n0.746827 0.750303 0.291167 O\n0.738247 0.739200 0.488397 O\n0.745245 0.745400 0.693001 O\n0.738243 0.739043 0.411098 O\n0.746762 0.752699 0.608470 O\n0.746664 0.744024 0.808458 O\n0.746880 0.742997 0.893120 O\n0.975156 0.572592 0.149808 O\n0.986684 0.575891 0.350377 O\n0.985949 0.576000 0.549119 O\n0.994573 0.567863 0.750677 O\n0.995875 0.566662 0.951018 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"La",
"Th",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Th-Ti",
"density": 5.0815522935152035,
"density_atomic": 0.08484936887150371,
"volume": 1178.5591493490126,
"volume_molar": 7.097449091365616,
"formula_full": "Na11 La7 Th2 Ti20 O60",
"formula_reduced": "Na11La7Th2Ti20O60",
"formula_anonymous": "A2B7C11D20E60",
"energy": -860.59046546,
"energy_per_atom": -8.6059046546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -819.37046546,
"band_gap": 1.8209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.012000Z",
"spacegroup": 1
},
{
"id": "mp-753260",
"created_at": "2022-09-04T14:47:01.711503Z",
"structure_string": "La1 Ag1 O2\n1.0\n6.328605 -1.918322 0.000000\n6.328605 1.918322 0.000000\n5.747124 0.000000 3.271354\nLa Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ag\n0.110862 0.110862 0.110862 O\n0.889138 0.889138 0.889138 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ag",
"O"
],
"chemical_system": "Ag-La-O",
"density": 5.827898035815182,
"density_atomic": 0.05035851971858645,
"volume": 79.4304523316572,
"volume_molar": 11.958534114292744,
"formula_full": "La1 Ag1 O2",
"formula_reduced": "LaAgO2",
"formula_anonymous": "ABC2",
"energy": -27.94620194,
"energy_per_atom": -6.986550485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.57220194,
"band_gap": 2.8267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.519000Z",
"spacegroup": 166
}
]
}