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{
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{
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},
{
"id": "mp-32570",
"created_at": "2022-09-04T14:42:06.582947Z",
"structure_string": "Al16 O24\n1.0\n3.998583 4.002240 0.000000\n-3.998583 4.002240 0.000000\n0.000000 3.768176 11.835689\nAl O\n16 24\ndirect\n0.873962 0.126038 0.750000 Al\n0.677175 0.652962 0.658076 Al\n0.169046 0.652250 0.659918 Al\n0.536707 0.807548 0.417925 Al\n0.463293 0.192452 0.582075 Al\n0.000000 0.000000 0.500000 Al\n0.322825 0.347038 0.341924 Al\n0.830954 0.347750 0.340082 Al\n0.192452 0.463293 0.082075 Al\n0.126038 0.873962 0.250000 Al\n0.652962 0.677175 0.158076 Al\n0.000000 0.000000 0.000000 Al\n0.652250 0.169046 0.159918 Al\n0.807548 0.536707 0.917925 Al\n0.347038 0.322825 0.841924 Al\n0.347750 0.830954 0.840082 Al\n0.417906 0.423664 0.669118 O\n0.914284 0.432071 0.676542 O\n0.415158 0.885682 0.675079 O\n0.242165 0.766684 0.505156 O\n0.921012 0.898269 0.663605 O\n0.249640 0.231915 0.495419 O\n0.750360 0.768085 0.504581 O\n0.078988 0.101731 0.336395 O\n0.757835 0.233316 0.494844 O\n0.584842 0.114318 0.324921 O\n0.085716 0.567929 0.323458 O\n0.885682 0.415158 0.175079 O\n0.582094 0.576336 0.330882 O\n0.898269 0.921012 0.163605 O\n0.423664 0.417906 0.169118 O\n0.768085 0.750360 0.004581 O\n0.432071 0.914284 0.176542 O\n0.233316 0.757835 0.994844 O\n0.766684 0.242165 0.005156 O\n0.567929 0.085716 0.823458 O\n0.231915 0.249640 0.995419 O\n0.576336 0.582094 0.830882 O\n0.101731 0.078988 0.836395 O\n0.114318 0.584842 0.824921 O\n",
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{
"id": "mp-558733",
"created_at": "2022-09-04T14:41:54.905479Z",
"structure_string": "Si6 O12\n1.0\n2.529328 6.371288 0.000000\n-2.529328 6.371288 0.000000\n0.000000 0.895153 4.556091\nSi O\n6 12\ndirect\n0.691722 0.981197 0.329688 Si\n0.308278 0.018803 0.670312 Si\n0.357809 0.642191 0.250000 Si\n0.981197 0.691722 0.829688 Si\n0.642191 0.357809 0.750000 Si\n0.018803 0.308278 0.170312 Si\n0.963251 0.218748 0.539576 O\n0.302411 0.548571 0.961232 O\n0.218748 0.963251 0.039576 O\n0.697589 0.451429 0.038768 O\n0.860259 0.656572 0.180659 O\n0.343428 0.139741 0.319341 O\n0.139741 0.343428 0.819341 O\n0.036749 0.781252 0.460424 O\n0.656572 0.860259 0.680659 O\n0.548571 0.302411 0.461232 O\n0.781252 0.036749 0.960424 O\n0.451429 0.697589 0.538768 O\n",
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{
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{
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{
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"W",
"O"
],
"chemical_system": "Ba-Na-O-Pr-W",
"density": 6.031414278791234,
"density_atomic": 0.06250985193996371,
"volume": 159.97478300867346,
"volume_molar": 9.633906613286879,
"formula_full": "Ba1 Na1 Pr1 W1 O6",
"formula_reduced": "BaNaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.88538748,
"energy_per_atom": -7.888538748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.32538748,
"band_gap": 2.8167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.251000Z",
"spacegroup": 216
}
]
}