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{
"id": "mp-1196768",
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{
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"structure_string": "Li4 Ce4 Si8\n1.0\n3.870282 0.000000 0.000000\n0.000000 7.667086 0.000000\n0.000000 0.000000 10.480343\nLi Ce Si\n4 4 8\ndirect\n0.250000 0.994506 0.390294 Li\n0.250000 0.494506 0.109706 Li\n0.750000 0.005494 0.609706 Li\n0.750000 0.505494 0.890294 Li\n0.250000 0.138247 0.864003 Ce\n0.250000 0.638247 0.635997 Ce\n0.750000 0.861753 0.135997 Ce\n0.750000 0.361753 0.364003 Ce\n0.250000 0.231063 0.569513 Si\n0.250000 0.731063 0.930487 Si\n0.750000 0.768937 0.430487 Si\n0.750000 0.268937 0.069513 Si\n0.250000 0.663500 0.320946 Si\n0.250000 0.163500 0.179054 Si\n0.750000 0.336500 0.679054 Si\n0.750000 0.836500 0.820946 Si\n",
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{
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{
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"structure_string": "K2 In1 Ga1 Cl6\n1.0\n0.000000 5.373273 5.373273\n5.373273 0.000000 5.373273\n5.373273 5.373273 0.000000\nK In Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.737457 0.262543 0.262543 Cl\n0.262543 0.262543 0.737457 Cl\n0.262543 0.737457 0.737457 Cl\n0.262543 0.737457 0.262543 Cl\n0.737457 0.262543 0.737457 Cl\n0.737457 0.737457 0.262543 Cl\n",
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{
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"structure_string": "Tm4 Si4 Pt8\n1.0\n5.489351 0.000000 0.000000\n0.000000 6.957340 0.000000\n0.000000 0.000000 7.268141\nTm Si Pt\n4 4 8\ndirect\n0.362788 0.750000 0.028534 Tm\n0.137212 0.750000 0.528534 Tm\n0.637212 0.250000 0.971466 Tm\n0.862788 0.250000 0.471466 Tm\n0.636858 0.750000 0.381166 Si\n0.863142 0.750000 0.881166 Si\n0.363142 0.250000 0.618834 Si\n0.136858 0.250000 0.118834 Si\n0.907935 0.550128 0.182505 Pt\n0.592065 0.949872 0.682505 Pt\n0.092065 0.050128 0.817495 Pt\n0.407935 0.449872 0.317495 Pt\n0.092065 0.449872 0.817495 Pt\n0.407935 0.050128 0.317495 Pt\n0.907935 0.949872 0.182505 Pt\n0.592065 0.550128 0.682505 Pt\n",
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.053803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.246000Z",
"spacegroup": 47
},
{
"id": "mp-1093582",
"created_at": "2022-09-04T14:48:20.475609Z",
"structure_string": "Ba2 Cd1 Ge1\n1.0\n-6.775685 6.975361 9.852347\n6.775685 -6.975361 9.852347\n6.775685 6.975361 -9.852347\nBa Cd Ge\n2 1 1\ndirect\n0.000000 0.216915 0.216915 Ba\n0.000000 0.783085 0.783085 Ba\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Ge"
],
"chemical_system": "Ba-Cd-Ge",
"density": 0.4098347106356397,
"density_atomic": 0.0021475357602241505,
"volume": 1862.5999501784768,
"volume_molar": 280.42097698859436,
"formula_full": "Ba2 Cd1 Ge1",
"formula_reduced": "Ba2CdGe",
"formula_anonymous": "ABC2",
"energy": -5.11463111,
"energy_per_atom": -1.2786577775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.11463111,
"band_gap": 0.0671000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.151000Z",
"spacegroup": 71
}
]
}