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{
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{
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{
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"id": "mp-1208571",
"created_at": "2022-09-04T14:43:03.190998Z",
"structure_string": "Tl8 Ni8 Mo12 O48\n1.0\n10.864811 0.000000 0.000000\n0.000000 10.864811 0.000000\n0.000000 0.000000 10.864811\nTl Ni Mo O\n8 8 12 48\ndirect\n0.054551 0.054551 0.054551 Tl\n0.445449 0.945449 0.554551 Tl\n0.945449 0.554551 0.445449 Tl\n0.554551 0.445449 0.945449 Tl\n0.821972 0.821972 0.821972 Tl\n0.678028 0.178028 0.321972 Tl\n0.178028 0.321972 0.678028 Tl\n0.321972 0.678028 0.178028 Tl\n0.336623 0.336623 0.336623 Ni\n0.163377 0.663377 0.836623 Ni\n0.663377 0.836623 0.163377 Ni\n0.836623 0.163377 0.663377 Ni\n0.605851 0.605851 0.605851 Ni\n0.894149 0.394149 0.105851 Ni\n0.394149 0.105851 0.894149 Ni\n0.105851 0.894149 0.394149 Ni\n0.022836 0.209068 0.376517 Mo\n0.477164 0.790932 0.876517 Mo\n0.977164 0.709068 0.123483 Mo\n0.376517 0.022836 0.209068 Mo\n0.522836 0.290932 0.623483 Mo\n0.876517 0.477164 0.790932 Mo\n0.123483 0.977164 0.709068 Mo\n0.623483 0.522836 0.290932 Mo\n0.209068 0.376517 0.022836 Mo\n0.709068 0.123483 0.977164 Mo\n0.290932 0.623483 0.522836 Mo\n0.790932 0.876517 0.477164 Mo\n0.017658 0.050985 0.324793 O\n0.482342 0.949015 0.824793 O\n0.982342 0.550985 0.175207 O\n0.324793 0.017658 0.050985 O\n0.517658 0.449015 0.675207 O\n0.824793 0.482342 0.949015 O\n0.175207 0.982342 0.550985 O\n0.675207 0.517658 0.449015 O\n0.050985 0.324793 0.017658 O\n0.550985 0.175207 0.982342 O\n0.449015 0.675207 0.517658 O\n0.949015 0.824793 0.482342 O\n0.272423 0.484523 0.436823 O\n0.227577 0.515477 0.936823 O\n0.727577 0.984523 0.063177 O\n0.436823 0.272423 0.484523 O\n0.772423 0.015477 0.563177 O\n0.936823 0.227577 0.515477 O\n0.063177 0.727577 0.984523 O\n0.563177 0.772423 0.015477 O\n0.484523 0.436823 0.272423 O\n0.984523 0.063177 0.727577 O\n0.015477 0.563177 0.772423 O\n0.515477 0.936823 0.227577 O\n0.049749 0.804466 0.236745 O\n0.450251 0.195534 0.736745 O\n0.950251 0.304466 0.263255 O\n0.236745 0.049749 0.804466 O\n0.549749 0.695534 0.763255 O\n0.736745 0.450251 0.195534 O\n0.263255 0.950251 0.304466 O\n0.763255 0.549749 0.695534 O\n0.804466 0.236745 0.049749 O\n0.304466 0.263255 0.950251 O\n0.695534 0.763255 0.549749 O\n0.195534 0.736745 0.450251 O\n0.178685 0.255529 0.403781 O\n0.321315 0.744471 0.903781 O\n0.821315 0.755529 0.096219 O\n0.403781 0.178685 0.255529 O\n0.678685 0.244471 0.596219 O\n0.903781 0.321315 0.744471 O\n0.096219 0.821315 0.755529 O\n0.596219 0.678685 0.244471 O\n0.255529 0.403781 0.178685 O\n0.755529 0.096219 0.821315 O\n0.244471 0.596219 0.678685 O\n0.744471 0.903781 0.321315 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Tl",
"Ni",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Tl",
"density": 5.209858763268803,
"density_atomic": 0.05925801022304385,
"volume": 1282.5270324457442,
"volume_molar": 10.162576734070209,
"formula_full": "Tl8 Ni8 Mo12 O48",
"formula_reduced": "Tl2Ni2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -562.9279453500001,
"energy_per_atom": -7.406946649342106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.19994535,
"band_gap": 3.8078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.076779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.198000Z",
"spacegroup": 198
}
]
}