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"structure_string": "Hf18 Ni2 W8\n1.0\n8.721754 0.000000 0.000000\n-4.360877 7.553260 0.000000\n0.000000 0.000000 8.481965\nHf Ni W\n18 2 8\ndirect\n0.199284 0.800716 0.441278 Hf\n0.199284 0.398569 0.441278 Hf\n0.601431 0.800716 0.441278 Hf\n0.800716 0.199284 0.558722 Hf\n0.800716 0.601431 0.558722 Hf\n0.398569 0.199284 0.558722 Hf\n0.800716 0.199284 0.941278 Hf\n0.800716 0.601431 0.941278 Hf\n0.398569 0.199284 0.941278 Hf\n0.199284 0.800716 0.058722 Hf\n0.199284 0.398569 0.058722 Hf\n0.601431 0.800716 0.058722 Hf\n0.541104 0.458896 0.250000 Hf\n0.541104 0.082207 0.250000 Hf\n0.917793 0.458896 0.250000 Hf\n0.458896 0.541104 0.750000 Hf\n0.458896 0.917793 0.750000 Hf\n0.082207 0.541104 0.750000 Hf\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.888268 0.111732 0.250000 W\n0.888268 0.776536 0.250000 W\n0.223464 0.111732 0.250000 W\n0.111732 0.888268 0.750000 W\n0.111732 0.223464 0.750000 W\n0.776536 0.888268 0.750000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Hf-Ni-W",
"density": 14.267222634539316,
"density_atomic": 0.05010987136267268,
"volume": 558.7721388735687,
"volume_molar": 12.01787311808178,
"formula_full": "Hf18 Ni2 W8",
"formula_reduced": "Hf9NiW4",
"formula_anonymous": "AB4C9",
"energy": -299.05845834,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -299.05845834,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.752000Z",
"spacegroup": 194
},
{
"id": "mp-554714",
"created_at": "2022-09-04T14:41:30.765941Z",
"structure_string": "Np4 O10\n1.0\n3.337058 4.635519 0.000000\n-3.337058 4.635519 0.000000\n0.000000 3.468681 7.247063\nNp O\n4 10\ndirect\n0.963284 0.036716 0.250000 Np\n0.500000 0.500000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.036716 0.963284 0.750000 Np\n0.395629 0.604371 0.750000 O\n0.260484 0.198470 0.637952 O\n0.739516 0.801530 0.362048 O\n0.198470 0.260484 0.137952 O\n0.604371 0.395629 0.250000 O\n0.801530 0.739516 0.862048 O\n0.210168 0.807799 0.037537 O\n0.807799 0.210168 0.537537 O\n0.789832 0.192201 0.962463 O\n0.192201 0.789832 0.462463 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Np-O",
"density": 8.206015882054153,
"density_atomic": 0.06244157985751256,
"volume": 224.20957368386655,
"volume_molar": 9.6444400890274,
"formula_full": "Np4 O10",
"formula_reduced": "Np2O5",
"formula_anonymous": "A2B5",
"energy": -149.55001542,
"energy_per_atom": -10.682143958571428,
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"formation_energy": null,
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"energy_uncorrected": -142.68001542,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.875000Z",
"spacegroup": 15
}
]
}