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"structure_string": "Ce4 Y11 S22\n1.0\n1.979466 19.630001 0.000000\n-1.979466 19.630001 0.000000\n0.000000 0.321383 11.403151\nCe Y S\n4 11 22\ndirect\n0.104418 0.104418 0.988552 Ce\n0.895582 0.895582 0.011448 Ce\n0.367149 0.367149 0.652163 Ce\n0.632851 0.632851 0.347837 Ce\n0.797907 0.797907 0.941271 Y\n0.202093 0.202093 0.058729 Y\n0.461826 0.461826 0.729567 Y\n0.538174 0.538174 0.270433 Y\n0.657670 0.657670 0.699337 Y\n0.342330 0.342330 0.300663 Y\n0.263274 0.263274 0.648608 Y\n0.736726 0.736726 0.351392 Y\n0.069607 0.069607 0.639223 Y\n0.930393 0.930393 0.360777 Y\n0.000000 0.000000 0.000000 Y\n0.088007 0.088007 0.248133 S\n0.911993 0.911993 0.751867 S\n0.188999 0.188999 0.309512 S\n0.811001 0.811001 0.690488 S\n0.280151 0.280151 0.411154 S\n0.719849 0.719849 0.588846 S\n0.444671 0.444671 0.506639 S\n0.555329 0.555329 0.493361 S\n0.135012 0.135012 0.545903 S\n0.864988 0.864988 0.454097 S\n0.592854 0.592854 0.788898 S\n0.407146 0.407146 0.211102 S\n0.452614 0.452614 0.969366 S\n0.547386 0.547386 0.030634 S\n0.350819 0.350819 0.908315 S\n0.649181 0.649181 0.091685 S\n0.168562 0.168562 0.849334 S\n0.831438 0.831438 0.150666 S\n0.007816 0.007816 0.759877 S\n0.992184 0.992184 0.240123 S\n0.254995 0.254995 0.881106 S\n0.745005 0.745005 0.118894 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
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"Y",
"S"
],
"chemical_system": "Ce-S-Y",
"density": 4.20456717655533,
"density_atomic": 0.041752115461796475,
"volume": 886.1826422628885,
"volume_molar": 14.42355840750227,
"formula_full": "Ce4 Y11 S22",
"formula_reduced": "Ce4(YS2)11",
"formula_anonymous": "A4B11C22",
"energy": -272.39018041,
"energy_per_atom": -7.361896767837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.32418041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5485609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.611000Z",
"spacegroup": 12
},
{
"id": "mp-1226943",
"created_at": "2022-09-04T14:40:33.221074Z",
"structure_string": "Ce4 Zn3 Sb8\n1.0\n4.462051 0.000000 0.000000\n0.000000 4.462051 0.000000\n0.000000 0.000000 19.964593\nCe Zn Sb\n4 3 8\ndirect\n0.500000 0.000000 0.124774 Ce\n0.500000 0.000000 0.629419 Ce\n0.000000 0.500000 0.370581 Ce\n0.000000 0.500000 0.875226 Ce\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.411476 Sb\n0.500000 0.000000 0.920198 Sb\n0.000000 0.500000 0.079802 Sb\n0.000000 0.500000 0.588524 Sb\n0.000000 0.000000 0.248697 Sb\n0.000000 0.000000 0.751303 Sb\n0.500000 0.500000 0.248366 Sb\n0.500000 0.500000 0.751634 Sb\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Sb"
],
"chemical_system": "Ce-Sb-Zn",
"density": 7.230347765024079,
"density_atomic": 0.03773651049137088,
"volume": 397.4930327336444,
"volume_molar": 15.958393294941958,
"formula_full": "Ce4 Zn3 Sb8",
"formula_reduced": "Ce4Zn3Sb8",
"formula_anonymous": "A3B4C8",
"energy": -71.45304235,
"energy_per_atom": -4.7635361566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.91704235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.569831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.232000Z",
"spacegroup": 115
}
]
}