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{
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{
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"structure_string": "Nb8 Cu4 S16\n1.0\n3.375887 0.000000 0.000000\n0.000000 10.045398 0.000000\n0.000000 0.000000 13.518351\nNb Cu S\n8 4 16\ndirect\n0.250000 0.642380 0.899212 Nb\n0.750000 0.357620 0.100788 Nb\n0.750000 0.857620 0.399212 Nb\n0.250000 0.142380 0.600788 Nb\n0.250000 0.980543 0.086204 Nb\n0.750000 0.019457 0.913796 Nb\n0.750000 0.519457 0.586204 Nb\n0.250000 0.480543 0.413796 Nb\n0.250000 0.792275 0.671884 Cu\n0.750000 0.207725 0.328116 Cu\n0.750000 0.707725 0.171884 Cu\n0.250000 0.292275 0.828116 Cu\n0.250000 0.881843 0.826563 S\n0.750000 0.118157 0.173437 S\n0.750000 0.618157 0.326563 S\n0.250000 0.381843 0.673437 S\n0.250000 0.861281 0.258087 S\n0.750000 0.138719 0.741913 S\n0.750000 0.638719 0.758087 S\n0.250000 0.361281 0.241913 S\n0.250000 0.548961 0.082000 S\n0.750000 0.451039 0.918000 S\n0.750000 0.951039 0.582000 S\n0.250000 0.048961 0.418000 S\n0.250000 0.694738 0.512222 S\n0.750000 0.305262 0.487778 S\n0.750000 0.805262 0.012222 S\n0.250000 0.194738 0.987778 S\n",
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{
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{
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"structure_string": "Hf2 Fe4\n1.0\n0.000000 3.497193 3.497193\n3.497193 0.000000 3.497193\n3.497193 3.497193 0.000000\nHf Fe\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Hf\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.945716841990045,
"density_atomic": 0.09677856557586852,
"volume": 454.6461268379378,
"volume_molar": 6.222597663197443,
"formula_full": "Li8 Ti6 Co6 O24",
"formula_reduced": "Li4Ti3(CoO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -330.97448584999995,
"energy_per_atom": -7.522147405681817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.65848585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.702000Z",
"spacegroup": 1
}
]
}