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{
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{
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{
"id": "mp-1101973",
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"structure_string": "Yb4 As4 Pt4\n1.0\n2.154626 -3.731922 0.000000\n2.154626 3.731922 0.000000\n0.000000 0.000000 15.568822\nYb As Pt\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.250000 Yb\n0.000000 0.000000 0.750000 Yb\n0.333333 0.666667 0.870816 As\n0.666667 0.333333 0.129184 As\n0.666667 0.333333 0.370816 As\n0.333333 0.666667 0.629184 As\n0.333333 0.666667 0.378164 Pt\n0.666667 0.333333 0.621836 Pt\n0.666667 0.333333 0.878164 Pt\n0.333333 0.666667 0.121836 Pt\n",
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{
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"id": "mp-1639032",
"created_at": "2022-09-04T14:39:27.213513Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-2.374135 5.493101 0.771880\n-5.347306 -0.031906 6.870392\n5.080275 0.206357 8.417543\nLi Mn O\n14 10 24\ndirect\n0.833343 0.333325 0.333351 Li\n0.833356 0.833317 0.833308 Li\n0.088179 0.836413 0.331248 Li\n0.072767 0.332912 0.842691 Li\n0.578476 0.830262 0.335413 Li\n0.593932 0.333764 0.823938 Li\n0.758260 0.001490 0.504859 Li\n0.766439 0.509451 0.990570 Li\n0.900254 0.157208 0.676096 Li\n0.908401 0.665140 0.161811 Li\n0.433046 0.156975 0.667787 Li\n0.427330 0.655510 0.163716 Li\n0.239337 0.011174 0.502960 Li\n0.233570 0.509685 0.998890 Li\n0.333309 0.833320 0.833341 Mn\n0.333289 0.333272 0.333339 Mn\n0.999531 0.999928 0.996495 Mn\n0.003673 0.500734 0.496147 Mn\n0.662979 0.166054 0.170478 Mn\n0.667056 0.666688 0.670200 Mn\n0.507138 0.996571 0.996570 Mn\n0.509572 0.500355 0.495546 Mn\n0.157219 0.166346 0.171172 Mn\n0.159603 0.670157 0.669940 Mn\n0.266706 0.935607 0.163041 O\n0.300908 0.440364 0.641766 O\n0.399990 0.731000 0.503629 O\n0.365777 0.226318 0.024902 O\n0.963326 0.095647 0.310105 O\n0.944879 0.582865 0.823226 O\n0.721855 0.083768 0.843496 O\n0.703350 0.571036 0.356535 O\n0.606089 0.263681 0.492860 O\n0.606051 0.757788 0.995823 O\n0.060586 0.908887 0.670886 O\n0.060552 0.402932 0.173800 O\n0.769825 0.926185 0.162459 O\n0.773510 0.426510 0.658406 O\n0.896875 0.740549 0.504162 O\n0.893127 0.240155 0.008256 O\n0.428924 0.096862 0.333829 O\n0.430525 0.596352 0.833288 O\n0.236146 0.070318 0.833417 O\n0.237689 0.569784 0.332817 O\n0.142885 0.275295 0.481179 O\n0.142985 0.771173 0.982422 O\n0.523619 0.895488 0.684302 O\n0.523762 0.391381 0.185528 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.869367762067421,
"density_atomic": 0.10853436618252574,
"volume": 442.2562335627119,
"volume_molar": 5.548602688546016,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.87226776,
"energy_per_atom": -7.080672245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.70426776,
"band_gap": 0.79,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0025346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.839000Z",
"spacegroup": 2
},
{
"id": "mp-18539",
"created_at": "2022-09-04T14:39:27.229472Z",
"structure_string": "Rb2 W6 O18\n1.0\n7.490994 0.000000 0.000000\n-3.745497 6.487391 0.000000\n0.000000 0.000000 7.699452\nRb W O\n2 6 18\ndirect\n0.000000 0.000000 0.501976 Rb\n0.000000 0.000000 0.001976 Rb\n0.513543 0.000004 0.750019 W\n0.513539 0.513543 0.250019 W\n0.000004 0.486461 0.250019 W\n0.999996 0.513539 0.750019 W\n0.486461 0.486457 0.750019 W\n0.486457 0.999996 0.250019 W\n0.500026 0.000093 0.500001 O\n0.499934 0.500026 0.000001 O\n0.000093 0.500066 0.000001 O\n0.999907 0.499934 0.500001 O\n0.500066 0.499974 0.500001 O\n0.499974 0.999907 0.000001 O\n0.786699 0.577562 0.750044 O\n0.209137 0.786699 0.250044 O\n0.422477 0.213318 0.249943 O\n0.209159 0.422477 0.749943 O\n0.213318 0.790841 0.749943 O\n0.786682 0.209159 0.249943 O\n0.790841 0.577523 0.249943 O\n0.577523 0.786682 0.749943 O\n0.213301 0.422438 0.250044 O\n0.790863 0.213301 0.750044 O\n0.422438 0.209137 0.750044 O\n0.577562 0.790863 0.250044 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 6.931879442056896,
"density_atomic": 0.06948707150070974,
"volume": 374.1703231763687,
"volume_molar": 8.666562901472242,
"formula_full": "Rb2 W6 O18",
"formula_reduced": "Rb(WO3)3",
"formula_anonymous": "AB3C9",
"energy": -226.61803821,
"energy_per_atom": -8.716078392692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.62403821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9718277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 193
}
]
}