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{
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{
"id": "mp-541183",
"created_at": "2022-09-04T14:41:51.084491Z",
"structure_string": "Ta4 Ni2 Se14\n1.0\n1.757486 7.341674 0.000000\n-1.757486 7.341674 0.000000\n0.000000 5.694291 17.758935\nTa Ni Se\n4 2 14\ndirect\n0.847285 0.847285 0.400022 Ta\n0.152715 0.152715 0.599978 Ta\n0.772040 0.772040 0.090519 Ta\n0.227960 0.227960 0.909481 Ta\n0.310212 0.310212 0.209105 Ni\n0.689788 0.689788 0.790895 Ni\n0.640799 0.640799 0.011853 Se\n0.359201 0.359201 0.988147 Se\n0.429129 0.429129 0.295727 Se\n0.570871 0.570871 0.704273 Se\n0.912475 0.912475 0.139511 Se\n0.087525 0.087525 0.860489 Se\n0.161013 0.161013 0.172847 Se\n0.838987 0.838987 0.827153 Se\n0.472369 0.472369 0.420103 Se\n0.527631 0.527631 0.579897 Se\n0.205021 0.205021 0.444232 Se\n0.794979 0.794979 0.555768 Se\n0.744517 0.744517 0.299073 Se\n0.255483 0.255483 0.700927 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Se"
],
"chemical_system": "Ni-Se-Ta",
"density": 7.053359505032988,
"density_atomic": 0.043641142537764153,
"volume": 458.28314377180493,
"volume_molar": 13.799227998645632,
"formula_full": "Ta4 Ni2 Se14",
"formula_reduced": "Ta2NiSe7",
"formula_anonymous": "AB2C7",
"energy": -126.49596892000002,
"energy_per_atom": -6.324798446000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.88796892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.837000Z",
"spacegroup": 12
},
{
"id": "mp-1102844",
"created_at": "2022-09-04T14:42:55.377830Z",
"structure_string": "Ta4 Ni4 As4\n1.0\n3.702680 0.000000 0.000000\n0.000000 6.290531 0.000000\n0.000000 0.000000 7.301672\nTa Ni As\n4 4 4\ndirect\n0.250000 0.019353 0.338543 Ta\n0.250000 0.519353 0.161457 Ta\n0.750000 0.980647 0.661457 Ta\n0.750000 0.480647 0.838543 Ta\n0.250000 0.157308 0.927565 Ni\n0.250000 0.657308 0.572435 Ni\n0.750000 0.842692 0.072435 Ni\n0.750000 0.342692 0.427565 Ni\n0.250000 0.286107 0.623808 As\n0.250000 0.786107 0.876192 As\n0.750000 0.713893 0.376192 As\n0.750000 0.213893 0.123808 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"As"
],
"chemical_system": "As-Ni-Ta",
"density": 12.285441096075298,
"density_atomic": 0.07055949094008325,
"volume": 170.0692541870802,
"volume_molar": 8.534841563856803,
"formula_full": "Ta4 Ni4 As4",
"formula_reduced": "TaNiAs",
"formula_anonymous": "ABC",
"energy": -94.01298729,
"energy_per_atom": -7.8344156074999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.01298729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.391000Z",
"spacegroup": 62
}
]
}