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{
"id": "mp-1201400",
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O\n0.104345 0.052436 0.813965 O\n0.395655 0.552436 0.186035 O\n0.395655 0.052436 0.313965 O\n0.104345 0.552436 0.686035 O\n0.895655 0.947564 0.186035 O\n0.604345 0.447564 0.813965 O\n",
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{
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"structure_string": "Li20 Ge2 P4 O24\n1.0\n6.836824 0.000000 0.000000\n0.030666 7.145952 0.000000\n0.027578 0.019524 10.526936\nLi Ge P O\n20 2 4 24\ndirect\n0.016129 0.454362 0.936237 Li\n0.210132 0.357461 0.430173 Li\n0.508943 0.075382 0.561422 Li\n0.521732 0.966532 0.063634 Li\n0.721979 0.741132 0.178917 Li\n0.482673 0.437104 0.247638 Li\n0.862147 0.107747 0.763727 Li\n0.952670 0.080707 0.242008 Li\n0.221682 0.764039 0.332320 Li\n0.553530 0.478846 0.740222 Li\n0.749993 0.708675 0.426117 Li\n0.230107 0.749497 0.826466 Li\n0.743755 0.234868 0.013130 Li\n0.220479 0.802096 0.074761 Li\n0.224129 0.263244 0.686726 Li\n0.819950 0.753159 0.928634 Li\n0.236939 0.183416 0.064701 Li\n0.743165 0.350380 0.435178 Li\n0.296244 0.777880 0.575180 Li\n0.730261 0.788424 0.667884 Li\n0.984280 0.493791 0.197546 Ge\n0.479360 0.014535 0.820897 Ge\n0.986144 0.027211 0.501522 P\n0.483602 0.507628 0.994473 P\n0.974483 0.523520 0.672165 P\n0.481818 0.020371 0.313025 P\n0.991735 0.850569 0.416907 O\n0.975437 0.202291 0.413439 O\n0.673836 0.503690 0.912776 O\n0.298978 0.516153 0.911158 O\n0.483678 0.323942 0.076027 O\n0.488240 0.682372 0.083708 O\n0.800088 0.020559 0.588079 O\n0.171874 0.037817 0.585438 O\n0.968151 0.688522 0.086916 O\n0.982373 0.285669 0.102426 O\n0.781909 0.535012 0.590528 O\n0.165643 0.517394 0.591146 O\n0.482247 0.210435 0.386861 O\n0.476243 0.856066 0.413221 O\n0.704131 0.007074 0.910077 O\n0.284539 0.986369 0.932844 O\n0.977291 0.346471 0.758325 O\n0.971090 0.701224 0.758954 O\n0.204898 0.513266 0.282321 O\n0.763390 0.523927 0.289748 O\n0.468345 0.808164 0.722685 O\n0.485665 0.214288 0.722913 O\n0.299185 0.999448 0.224075 O\n0.667310 0.000173 0.227930 O\n",
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{
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{
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"formula_full": "Rb2 Br1 Cl6 F1",
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{
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"id": "mp-1233680",
"created_at": "2022-09-04T14:41:04.005628Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.264957 0.006851 -5.266089\n5.271808 -5.271808 0.000000\n-5.376353 -5.376353 0.110421\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.652369 0.326184 0.530059 Rb\n0.347631 0.673816 0.469941 Rb\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.846089 0.923044 0.342423 O\n0.626796 0.313398 0.920617 O\n0.253806 0.901964 0.917342 O\n0.236621 0.303410 0.307492 O\n0.253806 0.351842 0.917342 O\n0.236621 0.933210 0.307492 O\n0.153911 0.076956 0.657577 O\n0.373204 0.686602 0.079383 O\n0.746194 0.098036 0.082658 O\n0.763379 0.696590 0.692508 O\n0.746194 0.648158 0.082658 O\n0.763379 0.066790 0.692508 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nb",
"Te",
"O"
],
"chemical_system": "Ca-Nb-O-Rb-Te",
"density": 4.647350830999197,
"density_atomic": 0.06300248167659903,
"volume": 301.5754220211481,
"volume_molar": 9.558577058777672,
"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
"formula_reduced": "Rb2CaNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.81153245000002,
"energy_per_atom": -7.042712234210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.56753245,
"band_gap": 1.0904999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.360000Z",
"spacegroup": 12
}
]
}