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{
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{
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{
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{
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{
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{
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"id": "mp-1208273",
"created_at": "2022-09-04T14:46:17.876899Z",
"structure_string": "Ti8 Se12\n1.0\n3.126780 -5.415743 0.000000\n3.126780 5.415743 0.000000\n0.000000 0.000000 12.101918\nTi Se\n8 12\ndirect\n0.666667 0.333333 0.504925 Ti\n0.333333 0.666667 0.495075 Ti\n0.666667 0.333333 0.995075 Ti\n0.333333 0.666667 0.004925 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.667214 0.994551 0.628200 Se\n0.332786 0.005449 0.371800 Se\n0.005449 0.672663 0.628200 Se\n0.667214 0.672663 0.871800 Se\n0.994551 0.327337 0.371800 Se\n0.332786 0.327337 0.128200 Se\n0.327337 0.332786 0.628200 Se\n0.005449 0.332786 0.871800 Se\n0.672663 0.667214 0.371800 Se\n0.994551 0.667214 0.128200 Se\n0.327337 0.994551 0.871800 Se\n0.672663 0.005449 0.128200 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.390264044931667,
"density_atomic": 0.04879669650610508,
"volume": 409.86381111880695,
"volume_molar": 12.341287814937544,
"formula_full": "Ti8 Se12",
"formula_reduced": "Ti2Se3",
"formula_anonymous": "A2B3",
"energy": -134.19189878999998,
"energy_per_atom": -6.709594939499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.52789879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.355000Z",
"spacegroup": 163
},
{
"id": "mp-1027824",
"created_at": "2022-09-04T14:46:17.880311Z",
"structure_string": "Mg14 V1 Cu1\n1.0\n6.259592 -0.007294 0.000000\n-3.136113 5.431906 0.000000\n0.000000 0.000000 9.993361\nMg V Cu\n14 1 1\ndirect\n0.168802 0.334401 0.625000 Mg\n0.169976 0.834987 0.625000 Mg\n0.669233 0.339484 0.125000 Mg\n0.664787 0.331799 0.625000 Mg\n0.669233 0.829748 0.125000 Mg\n0.664787 0.832987 0.625000 Mg\n0.325609 0.163768 0.360464 Mg\n0.325609 0.163768 0.889536 Mg\n0.325609 0.661842 0.360464 Mg\n0.325609 0.661842 0.889536 Mg\n0.840429 0.170215 0.365747 Mg\n0.840429 0.170215 0.884253 Mg\n0.839672 0.669836 0.372433 Mg\n0.839672 0.669836 0.877567 Mg\n0.162767 0.831383 0.125000 V\n0.167776 0.333887 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Cu"
],
"chemical_system": "Cu-Mg-V",
"density": 2.22388022278017,
"density_atomic": 0.04711968814883717,
"volume": 339.56082114679384,
"volume_molar": 12.780519134544859,
"formula_full": "Mg14 V1 Cu1",
"formula_reduced": "Mg14VCu",
"formula_anonymous": "ABC14",
"energy": -34.09583891,
"energy_per_atom": -2.130989931875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.09583891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7398993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.233000Z",
"spacegroup": 38
}
]
}