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{
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{
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"structure_string": "Li2 Co1 Ni1 O4\n1.0\n1.487324 4.937438 0.000000\n-1.487324 4.937438 0.000000\n0.000000 1.009634 4.906913\nLi Co Ni O\n2 1 1 4\ndirect\n0.752508 0.752508 0.749598 Li\n0.247492 0.247492 0.250402 Li\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.614006 0.614006 0.152864 O\n0.114615 0.114615 0.617402 O\n0.885385 0.885385 0.382598 O\n0.385994 0.385994 0.847136 O\n",
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{
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"structure_string": "Tl16 Ge10 O28\n1.0\n14.057370 -4.885529 0.000000\n14.057370 4.885529 0.000000\n12.359442 0.000000 8.289888\nTl Ge O\n16 10 28\ndirect\n0.340366 0.879220 0.176836 Tl\n0.323164 0.620780 0.159634 Tl\n0.659634 0.120780 0.823164 Tl\n0.676836 0.379220 0.840366 Tl\n0.159634 0.323164 0.620780 Tl\n0.879220 0.176836 0.340366 Tl\n0.840366 0.676836 0.379220 Tl\n0.120780 0.823164 0.659634 Tl\n0.445632 0.445632 0.445632 Tl\n0.054368 0.054368 0.054368 Tl\n0.554368 0.554368 0.554368 Tl\n0.945632 0.945632 0.945632 Tl\n0.620780 0.159634 0.323164 Tl\n0.176836 0.340366 0.879220 Tl\n0.379220 0.840366 0.676836 Tl\n0.823164 0.659634 0.120780 Tl\n0.019818 0.750000 0.480182 Ge\n0.980182 0.250000 0.519818 Ge\n0.703290 0.703290 0.703290 Ge\n0.796710 0.796710 0.796710 Ge\n0.296710 0.296710 0.296710 Ge\n0.203290 0.203290 0.203290 Ge\n0.480182 0.019818 0.750000 Ge\n0.750000 0.480182 0.019818 Ge\n0.519818 0.980182 0.250000 Ge\n0.250000 0.519818 0.980182 Ge\n0.520597 0.844734 0.786575 O\n0.713425 0.655266 0.979403 O\n0.479403 0.155266 0.213425 O\n0.286575 0.344734 0.020597 O\n0.187916 0.576229 0.447569 O\n0.052431 0.923771 0.312084 O\n0.812084 0.423771 0.552431 O\n0.947569 0.076229 0.687916 O\n0.447569 0.187916 0.576229 O\n0.923771 0.312084 0.052431 O\n0.552431 0.812084 0.423771 O\n0.076229 0.687916 0.947569 O\n0.576229 0.447569 0.187916 O\n0.312084 0.052431 0.923771 O\n0.423771 0.552431 0.812084 O\n0.687916 0.947569 0.076229 O\n0.844734 0.786575 0.520597 O\n0.979403 0.713425 0.655266 O\n0.155266 0.213425 0.479403 O\n0.020597 0.286575 0.344734 O\n0.338877 0.338877 0.338877 O\n0.161123 0.161123 0.161123 O\n0.661123 0.661123 0.661123 O\n0.838877 0.838877 0.838877 O\n0.655266 0.979403 0.713425 O\n0.786575 0.520597 0.844734 O\n0.213425 0.479403 0.155266 O\n0.344734 0.020597 0.286575 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.756202 -0.000000 0.000000\n0.000000 4.367140 0.000000\n0.000000 0.000000 4.367140\nNa Hf Mg O\n1 1 6 7\ndirect\n0.004273 0.000000 -0.000000 Na\n0.494816 0.000000 -0.000000 Hf\n0.001682 0.500000 0.500000 Mg\n0.497801 0.500000 0.500000 Mg\n0.233951 0.000000 0.500000 Mg\n0.768085 0.000000 0.500000 Mg\n0.233951 0.500000 -0.000000 Mg\n0.768085 0.500000 0.000000 Mg\n0.737312 0.000000 -0.000000 O\n0.254053 0.500000 0.500000 O\n0.745714 0.500000 0.500000 O\n0.000251 0.000000 0.500000 O\n0.504887 0.000000 0.500000 O\n0.000251 0.500000 -0.000000 O\n0.504887 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li5 Co3 O8\n1.0\n-4.990638 0.000000 0.000000\n1.693367 5.546751 0.000000\n-0.189340 -2.964890 -5.108028\nLi Co O\n5 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.010332 0.253495 0.250139 Li\n0.989668 0.746505 0.749861 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.998821 0.745963 0.259043 Co\n0.001179 0.254037 0.740957 Co\n0.500000 0.000000 0.000000 Co\n0.774941 0.397519 0.369137 O\n0.234677 0.130819 0.649980 O\n0.238519 0.652422 0.129944 O\n0.752892 0.896142 0.864816 O\n0.225059 0.602481 0.630863 O\n0.761481 0.347578 0.870056 O\n0.765323 0.869181 0.350020 O\n0.247108 0.103858 0.135184 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.9869481928275046,
"density_atomic": 0.11315453753625059,
"volume": 141.3995439190778,
"volume_molar": 5.322049730503053,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
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"updated_at": "2021-11-28T01:34:35.159000Z",
"spacegroup": 2
},
{
"id": "mp-1233969",
"created_at": "2022-09-04T14:39:24.246445Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.831106 0.000000 0.000000\n-2.915553 6.150728 -1.608047\n0.000000 0.327490 9.430218\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.129368 0.258738 0.495334 K\n0.870632 0.741262 0.504666 K\n0.500000 0.000000 0.500000 Ca\n0.122389 0.244779 0.908624 Nd\n0.577574 0.155147 0.177141 Nd\n0.422426 0.844853 0.822859 Nd\n0.877611 0.755222 0.091376 Nd\n0.683516 0.367032 0.742952 Nb\n0.316484 0.632968 0.257048 Nb\n0.016069 0.541384 0.846253 O\n0.219508 0.902060 0.287799 O\n0.245551 0.000000 0.000000 O\n0.780492 0.097940 0.712201 O\n0.682553 0.902060 0.287799 O\n0.754449 0.000000 0.000000 O\n0.317447 0.097940 0.712201 O\n0.983931 0.458616 0.153747 O\n0.679850 0.359699 0.534960 O\n0.320150 0.640301 0.465040 O\n0.474684 0.458616 0.153747 O\n0.525316 0.541384 0.846253 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Ca-K-Nb-Nd-O",
"density": 5.220881767630223,
"density_atomic": 0.061531122987424386,
"volume": 341.2906994122623,
"volume_molar": 9.787145866378536,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
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"energy_above_hull": null,
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"energy_uncorrected": -160.60975802,
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"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.432000Z",
"spacegroup": 12
},
{
"id": "mp-999086",
"created_at": "2022-09-04T14:39:24.261579Z",
"structure_string": "Tc2 N2\n1.0\n2.714139 0.000000 0.000000\n0.000000 2.714139 0.000000\n0.000000 0.000000 6.140977\nTc N\n2 2\ndirect\n0.500000 0.000000 0.500000 Tc\n0.000000 0.500000 0.000000 Tc\n0.000000 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "N-Tc",
"density": 8.222832680215635,
"density_atomic": 0.08842159596399028,
"volume": 45.2378172593605,
"volume_molar": 6.810712580275658,
"formula_full": "Tc2 N2",
"formula_reduced": "TcN",
"formula_anonymous": "AB",
"energy": -36.6670582,
"energy_per_atom": -9.16676455,
"energy_above_hull": null,
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"energy_uncorrected": -35.9450582,
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"total_magnetization": 0.0014082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.137000Z",
"spacegroup": 131
}
]
}