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{
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{
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{
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{
"id": "mp-1076987",
"created_at": "2022-09-04T14:42:46.929592Z",
"structure_string": "Ta2 Ni2 B2\n1.0\n1.647871 -6.645353 0.000000\n1.647871 6.645353 0.000000\n0.000000 0.000000 3.055983\nTa Ni B\n2 2 2\ndirect\n0.901461 0.098539 0.750000 Ta\n0.098539 0.901461 0.250000 Ta\n0.703911 0.296089 0.750000 Ni\n0.296089 0.703911 0.250000 Ni\n0.535086 0.464914 0.750000 B\n0.464914 0.535086 0.250000 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"B"
],
"chemical_system": "B-Ni-Ta",
"density": 12.427446056912062,
"density_atomic": 0.0896456156852249,
"volume": 66.93021130077308,
"volume_molar": 6.71771922582997,
"formula_full": "Ta2 Ni2 B2",
"formula_reduced": "TaNiB",
"formula_anonymous": "ABC",
"energy": -52.33465365000001,
"energy_per_atom": -8.722442275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.33465365000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.689000Z",
"spacegroup": 63
},
{
"id": "mp-12681",
"created_at": "2022-09-04T14:42:50.560512Z",
"structure_string": "Li1 Mn1 Te2\n1.0\n4.240676 0.000000 0.000000\n-2.120338 3.672533 0.000000\n0.000000 0.000000 7.213493\nLi Mn Te\n1 1 2\ndirect\n0.666667 0.333333 0.796971 Li\n0.000000 0.000000 0.348770 Mn\n0.000000 0.000000 0.997302 Te\n0.333333 0.666667 0.509657 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Te"
],
"chemical_system": "Li-Mn-Te",
"density": 4.686733132184738,
"density_atomic": 0.035605212115264004,
"volume": 112.34310266291588,
"volume_molar": 16.91364944128026,
"formula_full": "Li1 Mn1 Te2",
"formula_reduced": "LiMnTe2",
"formula_anonymous": "ABC2",
"energy": -19.4354543,
"energy_per_atom": -4.858863575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.5914543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9953744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.031000Z",
"spacegroup": 156
}
]
}