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{
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{
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"structure_string": "Sr2 Mn2 Al1 Tl1 O7\n1.0\n3.701470 0.000000 0.000000\n0.000000 3.701470 0.000000\n0.000000 0.000000 13.410298\nSr Mn Al Tl O\n2 2 1 1 7\ndirect\n0.000000 0.000000 0.812393 Sr\n0.000000 0.000000 0.187607 Sr\n0.500000 0.500000 0.635856 Mn\n0.500000 0.500000 0.364144 Mn\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.590281 O\n0.500000 0.000000 0.590281 O\n0.000000 0.500000 0.409719 O\n0.500000 0.000000 0.409719 O\n0.500000 0.500000 0.790349 O\n0.500000 0.500000 0.209651 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
"id": "mp-1094361",
"created_at": "2022-09-04T14:48:13.524905Z",
"structure_string": "Mg4 Ti2\n1.0\n1.504753 -8.110673 0.000000\n1.504753 8.110673 0.000000\n0.000000 0.000000 5.062991\nMg Ti\n4 2\ndirect\n0.004811 0.995189 0.000000 Mg\n0.328764 0.671236 0.000000 Mg\n0.668288 0.331712 0.000000 Mg\n0.442550 0.557450 0.500000 Mg\n0.765035 0.234965 0.500000 Ti\n0.123885 0.876115 0.500000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.592648389212321,
"density_atomic": 0.04855030798973688,
"volume": 123.58315010624338,
"volume_molar": 12.40391875840011,
"formula_full": "Mg4 Ti2",
"formula_reduced": "Mg2Ti",
"formula_anonymous": "AB2",
"energy": -21.36861662,
"energy_per_atom": -3.5614361033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.36861662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5984095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.519000Z",
"spacegroup": 38
},
{
"id": "mp-999054",
"created_at": "2022-09-04T14:48:13.536065Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n0.000000 3.061328 3.061328\n3.061328 0.000000 3.061328\n3.061328 3.061328 0.000000\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ti",
"density": 6.4937174293707365,
"density_atomic": 0.06971085421776144,
"volume": 57.37987354888632,
"volume_molar": 8.638741882559856,
"formula_full": "Ti2 Ga1 Co1",
"formula_reduced": "Ti2GaCo",
"formula_anonymous": "ABC2",
"energy": -27.00970664,
"energy_per_atom": -6.75242666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.00970664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.632000Z",
"spacegroup": 216
}
]
}