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"structure_string": "Zr6 Al16 Ni7\n1.0\n0.000000 6.051938 6.051938\n6.051938 0.000000 6.051938\n6.051938 6.051938 0.000000\nZr Al Ni\n6 16 7\ndirect\n0.691357 0.691357 0.308643 Zr\n0.308643 0.691357 0.308643 Zr\n0.691357 0.308643 0.308643 Zr\n0.308643 0.308643 0.691357 Zr\n0.691357 0.308643 0.691357 Zr\n0.308643 0.691357 0.691357 Zr\n0.880826 0.880826 0.357523 Al\n0.880826 0.357523 0.880826 Al\n0.357523 0.880826 0.880826 Al\n0.880826 0.880826 0.880826 Al\n0.119174 0.119174 0.642477 Al\n0.119174 0.642477 0.119174 Al\n0.642477 0.119174 0.119174 Al\n0.119174 0.119174 0.119174 Al\n0.666417 0.666417 0.000749 Al\n0.666417 0.000749 0.666417 Al\n0.000749 0.666417 0.666417 Al\n0.666417 0.666417 0.666417 Al\n0.333583 0.333583 0.999251 Al\n0.333583 0.999251 0.333583 Al\n0.999251 0.333583 0.333583 Al\n0.333583 0.333583 0.333583 Al\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 29,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Ni-Zr",
"density": 5.206189855616315,
"density_atomic": 0.06541609142349383,
"volume": 443.3160002216948,
"volume_molar": 9.20590122239737,
"formula_full": "Zr6 Al16 Ni7",
"formula_reduced": "Zr6Al16Ni7",
"formula_anonymous": "A6B7C16",
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:38:29.626000Z",
"spacegroup": 225
},
{
"id": "mp-1193568",
"created_at": "2022-09-04T14:46:15.044992Z",
"structure_string": "Zr6 Al16 Ir7\n1.0\n0.000000 6.186893 6.186893\n6.186893 0.000000 6.186893\n6.186893 6.186893 0.000000\nZr Al Ir\n6 16 7\ndirect\n0.690739 0.690739 0.309261 Zr\n0.309261 0.690739 0.309261 Zr\n0.690739 0.309261 0.309261 Zr\n0.309261 0.309261 0.690739 Zr\n0.690739 0.309261 0.690739 Zr\n0.309261 0.690739 0.690739 Zr\n0.879988 0.879988 0.360037 Al\n0.879988 0.360037 0.879988 Al\n0.360037 0.879988 0.879988 Al\n0.879988 0.879988 0.879988 Al\n0.120012 0.120012 0.639963 Al\n0.120012 0.639963 0.120012 Al\n0.639963 0.120012 0.120012 Al\n0.120012 0.120012 0.120012 Al\n0.661677 0.661677 0.014968 Al\n0.661677 0.014968 0.661677 Al\n0.014968 0.661677 0.661677 Al\n0.661677 0.661677 0.661677 Al\n0.338323 0.338323 0.985032 Al\n0.338323 0.985032 0.338323 Al\n0.985032 0.338323 0.338323 Al\n0.338323 0.338323 0.338323 Al\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Al",
"Ir"
],
"chemical_system": "Al-Ir-Zr",
"density": 8.14973467568708,
"density_atomic": 0.0612280159781674,
"volume": 473.63938773290937,
"volume_molar": 9.83559676692344,
"formula_full": "Zr6 Al16 Ir7",
"formula_reduced": "Zr6Al16Ir7",
"formula_anonymous": "A6B7C16",
"energy": -197.99497243,
"energy_per_atom": -6.827412842413793,
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"energy_uncorrected": -197.99497243,
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"is_magnetic": false,
"total_magnetization": 2.777753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.624000Z",
"spacegroup": 225
}
]
}