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{
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{
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{
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"created_at": "2022-09-04T14:45:14.597004Z",
"structure_string": "U1 Si2 Pt2\n1.0\n-2.027787 2.027787 5.189669\n2.027787 -2.027787 5.189669\n2.027787 2.027787 -5.189669\nU Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.610625 0.610625 0.000000 Si\n0.389375 0.389375 0.000000 Si\n0.250000 0.750000 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-U",
"density": 13.313566603046077,
"density_atomic": 0.05857680566063195,
"volume": 85.35801745434506,
"volume_molar": 10.280759922092056,
"formula_full": "U1 Si2 Pt2",
"formula_reduced": "U(SiPt)2",
"formula_anonymous": "AB2C2",
"energy": -37.85404233,
"energy_per_atom": -7.570808466,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.85404233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2984399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.274000Z",
"spacegroup": 139
},
{
"id": "mp-6770",
"created_at": "2022-09-04T14:45:14.598946Z",
"structure_string": "Ba2 La4 Mn2 S10\n1.0\n-4.014239 4.014239 6.888766\n4.014239 -4.014239 6.888766\n4.014239 4.014239 -6.888766\nBa La Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337113 0.162887 0.500000 La\n0.162887 0.662887 0.825774 La\n0.837113 0.337113 0.174226 La\n0.662887 0.837113 0.500000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.484691 0.984691 0.198990 S\n0.214298 0.714298 0.198990 S\n0.515309 0.015309 0.801010 S\n0.015309 0.214298 0.500000 S\n0.714298 0.515309 0.500000 S\n0.984691 0.785702 0.500000 S\n0.285702 0.484691 0.500000 S\n0.785702 0.285702 0.801010 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"La",
"Mn",
"S"
],
"chemical_system": "Ba-La-Mn-S",
"density": 4.715069517118531,
"density_atomic": 0.04053821569072754,
"volume": 444.02546321537307,
"volume_molar": 14.855465780595438,
"formula_full": "Ba2 La4 Mn2 S10",
"formula_reduced": "BaLa2MnS5",
"formula_anonymous": "ABC2D5",
"energy": -121.52687196,
"energy_per_atom": -6.751492886666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.49687196,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0010602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.831000Z",
"spacegroup": 140
},
{
"id": "mp-1022208",
"created_at": "2022-09-04T14:45:14.600009Z",
"structure_string": "Mg12 Cr2 Fe2\n1.0\n4.874647 0.000000 0.000000\n0.000000 6.053847 0.000000\n0.000000 0.000000 10.556846\nMg Cr Fe\n12 2 2\ndirect\n0.000000 0.741026 0.088353 Mg\n0.000000 0.258974 0.088353 Mg\n0.000000 0.000000 0.333407 Mg\n0.500000 0.263664 0.410818 Mg\n0.500000 0.736336 0.410818 Mg\n0.500000 0.000000 0.166584 Mg\n0.000000 0.241026 0.588353 Mg\n0.000000 0.758974 0.588353 Mg\n0.000000 0.500000 0.833407 Mg\n0.500000 0.763664 0.910818 Mg\n0.500000 0.236336 0.910818 Mg\n0.500000 0.500000 0.666584 Mg\n0.500000 0.500000 0.171769 Cr\n0.500000 0.000000 0.671769 Cr\n0.000000 0.500000 0.329898 Fe\n0.000000 0.000000 0.829898 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Mg",
"density": 2.704215431565833,
"density_atomic": 0.05135836436986759,
"volume": 311.536401057728,
"volume_molar": 11.725725368959068,
"formula_full": "Mg12 Cr2 Fe2",
"formula_reduced": "Mg6CrFe",
"formula_anonymous": "ABC6",
"energy": -50.9927863,
"energy_per_atom": -3.18704914375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.9927863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7747499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.734000Z",
"spacegroup": 38
}
]
}