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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:09.022551Z",
"structure_string": "Pu2 Al6\n1.0\n3.085161 -5.343656 0.000000\n3.085161 5.343656 0.000000\n0.000000 0.000000 4.732123\nPu Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.156249 0.312498 0.250000 Al\n0.687502 0.843751 0.250000 Al\n0.156249 0.843751 0.250000 Al\n0.843751 0.687502 0.750000 Al\n0.312498 0.156249 0.750000 Al\n0.843751 0.156249 0.750000 Al\n",
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{
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"created_at": "2022-09-04T14:41:09.180461Z",
"structure_string": "Rb6 Hf2\n1.0\n4.395609 -7.613419 0.000000\n4.395609 7.613419 0.000000\n0.000000 0.000000 6.994636\nRb Hf\n6 2\ndirect\n0.176414 0.352827 0.250000 Rb\n0.647173 0.823586 0.250000 Rb\n0.176414 0.823586 0.250000 Rb\n0.823586 0.647173 0.750000 Rb\n0.352827 0.176414 0.750000 Rb\n0.823586 0.176414 0.750000 Rb\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n",
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{
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"structure_string": "Re6 Ni2\n1.0\n2.713664 -4.700205 0.000000\n2.713664 4.700205 0.000000\n0.000000 0.000000 4.380445\nRe Ni\n6 2\ndirect\n0.833496 0.166504 0.750000 Re\n0.333009 0.166504 0.750000 Re\n0.833496 0.666991 0.750000 Re\n0.166504 0.833496 0.250000 Re\n0.666991 0.833496 0.250000 Re\n0.166504 0.333009 0.250000 Re\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
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{
"id": "mp-1203778",
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"structure_string": "Tm4 Ga4 Fe30\n1.0\n0.000000 0.000000 -8.371967\n-4.193801 -7.258955 0.000000\n-4.193801 7.258955 0.000000\nTm Ga Fe\n4 4 30\ndirect\n0.750000 0.999890 0.000110 Tm\n0.250000 0.000110 0.999890 Tm\n0.250000 0.666661 0.333339 Tm\n0.750000 0.333339 0.666661 Tm\n0.600721 0.666670 0.333330 Ga\n0.399279 0.333330 0.666670 Ga\n0.100721 0.333330 0.666670 Ga\n0.899279 0.666670 0.333330 Ga\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.669297 0.027451 Fe\n0.750000 0.358165 0.330759 Fe\n0.750000 0.972486 0.641624 Fe\n0.750000 0.358376 0.027514 Fe\n0.750000 0.972549 0.330703 Fe\n0.750000 0.669241 0.641835 Fe\n0.250000 0.330703 0.972549 Fe\n0.250000 0.641835 0.669241 Fe\n0.250000 0.027514 0.358376 Fe\n0.250000 0.641624 0.972486 Fe\n0.250000 0.027451 0.669297 Fe\n0.250000 0.330759 0.358165 Fe\n0.487995 0.835081 0.670234 Fe\n0.488128 0.835199 0.164801 Fe\n0.487995 0.329766 0.164919 Fe\n0.512005 0.164919 0.329766 Fe\n0.511872 0.164801 0.835199 Fe\n0.512005 0.670234 0.835081 Fe\n0.987995 0.164919 0.329766 Fe\n0.988128 0.164801 0.835199 Fe\n0.987995 0.670234 0.835081 Fe\n0.012005 0.835081 0.670234 Fe\n0.011872 0.835199 0.164801 Fe\n0.012005 0.329766 0.164919 Fe\n",
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{
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"density_atomic": 0.055227874671843806,
"volume": 144.8543882511298,
"volume_molar": 10.904168946899922,
"formula_full": "Te2 O6",
"formula_reduced": "TeO3",
"formula_anonymous": "AB3",
"energy": -41.11994704,
"energy_per_atom": -5.13999338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.99794704,
"band_gap": 0.4174,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.293000Z",
"spacegroup": 194
}
]
}