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{
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{
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{
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{
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"structure_string": "Er2 U3 O11\n1.0\n-1.888355 2.704787 9.346007\n1.888355 -2.704787 9.346007\n1.888355 2.704787 -9.346007\nEr U O\n2 3 11\ndirect\n0.703094 0.703094 0.000000 Er\n0.296906 0.296906 0.000000 Er\n0.901092 0.901092 0.000000 U\n0.500000 0.500000 0.000000 U\n0.098908 0.098908 0.000000 U\n0.280101 0.000000 0.280101 O\n0.838688 0.601589 0.237100 O\n0.432334 0.193630 0.238703 O\n0.045073 0.806370 0.238703 O\n0.635511 0.398411 0.237100 O\n0.719899 0.000000 0.719899 O\n0.364489 0.601589 0.762900 O\n0.954927 0.193630 0.761297 O\n0.567666 0.806370 0.761297 O\n0.161312 0.398411 0.762900 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1026834",
"created_at": "2022-09-04T14:41:18.352539Z",
"structure_string": "K1 Mg14 Sb1\n1.0\n6.520776 0.000000 0.000000\n-3.260388 5.647157 0.000000\n0.000000 -0.000000 10.710652\nK Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.173073 0.836536 0.125000 Mg\n0.162126 0.831062 0.625000 Mg\n0.663464 0.326927 0.125000 Mg\n0.668938 0.337874 0.625000 Mg\n0.663464 0.836536 0.125000 Mg\n0.668938 0.831062 0.625000 Mg\n0.337082 0.162918 0.382137 Mg\n0.337082 0.162918 0.867863 Mg\n0.337082 0.674165 0.382137 Mg\n0.337082 0.674165 0.867863 Mg\n0.825835 0.162918 0.382137 Mg\n0.825835 0.162918 0.867863 Mg\n0.833333 0.666667 0.370454 Mg\n0.833333 0.666667 0.879546 Mg\n0.166667 0.333333 0.625000 Sb\n",
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{
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"structure_string": "Nd1 Al2 Pt3\n1.0\n2.809887 -4.866866 0.000000\n2.809887 4.866866 0.000000\n0.000000 0.000000 3.986796\nNd Al Pt\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Al\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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{
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{
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{
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"structure_string": "Ca2 Mn4 O10\n1.0\n3.706764 0.000000 0.000000\n0.000000 5.491890 0.000000\n0.000000 0.000000 10.379827\nCa Mn O\n2 4 10\ndirect\n0.500000 0.538480 0.130671 Ca\n0.500000 0.461520 0.630671 Ca\n0.000000 0.010279 0.637250 Mn\n0.000000 0.465620 0.366583 Mn\n0.000000 0.989721 0.137250 Mn\n0.000000 0.534380 0.866583 Mn\n0.000000 0.294218 0.523112 O\n0.000000 0.777628 0.273328 O\n0.000000 0.309379 0.208178 O\n0.000000 0.222372 0.773328 O\n0.500000 0.033328 0.101507 O\n0.500000 0.481056 0.888139 O\n0.000000 0.690621 0.708178 O\n0.500000 0.966672 0.601507 O\n0.000000 0.705782 0.023112 O\n0.500000 0.518944 0.388139 O\n",
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{
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{
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"structure_string": "Nd4 U2 Te10\n1.0\n4.406968 0.000000 0.000000\n0.000000 4.421187 0.000000\n0.000000 0.000000 26.891252\nNd U Te\n4 2 10\ndirect\n0.500000 0.500000 0.090224 Nd\n0.500000 0.500000 0.420859 Nd\n0.500000 0.500000 0.753166 Nd\n0.000000 0.000000 0.246984 Nd\n0.000000 0.000000 0.578143 U\n0.000000 0.000000 0.910192 U\n0.500000 0.500000 0.212998 Te\n0.500000 0.500000 0.547192 Te\n0.500000 0.500000 0.878066 Te\n0.000000 0.000000 0.123767 Te\n0.000000 0.000000 0.456055 Te\n0.000000 0.000000 0.789081 Te\n0.000000 0.500000 0.997085 Te\n0.000000 0.500000 0.333983 Te\n0.000000 0.500000 0.665150 Te\n0.500000 0.000000 0.997056 Te\n",
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"nelements": 3,
"elements": [
"Nd",
"U",
"Te"
],
"chemical_system": "Nd-Te-U",
"density": 7.3813125766109104,
"density_atomic": 0.030537267874700066,
"volume": 523.9499507831183,
"volume_molar": 19.72062721756882,
"formula_full": "Nd4 U2 Te10",
"formula_reduced": "Nd2UTe5",
"formula_anonymous": "AB2C5",
"energy": -95.06041513,
"energy_per_atom": -5.941275945625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.84041513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5286186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.722000Z",
"spacegroup": 25
}
]
}