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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:27.519631Z",
"structure_string": "Nd8 N4 Cl12\n1.0\n6.293085 0.000000 0.000000\n0.000000 6.912056 0.000000\n0.000000 0.000000 13.554180\nNd N Cl\n8 4 12\ndirect\n0.006461 0.325161 0.407888 Nd\n0.506461 0.174839 0.092112 Nd\n0.493539 0.325161 0.592112 Nd\n0.993539 0.174839 0.907888 Nd\n0.993539 0.674839 0.592112 Nd\n0.493539 0.825161 0.907888 Nd\n0.506461 0.674839 0.407888 Nd\n0.006461 0.825161 0.092112 Nd\n0.750000 0.492443 0.500000 N\n0.250000 0.007557 0.000000 N\n0.250000 0.507557 0.500000 N\n0.750000 0.992443 0.000000 N\n0.103653 0.361605 0.717880 Cl\n0.603653 0.138395 0.782120 Cl\n0.396347 0.361605 0.282120 Cl\n0.896347 0.138395 0.217880 Cl\n0.750000 0.501503 0.000000 Cl\n0.250000 0.998497 0.500000 Cl\n0.250000 0.498497 0.000000 Cl\n0.750000 0.001503 0.500000 Cl\n0.103653 0.861605 0.782120 Cl\n0.603653 0.638395 0.717880 Cl\n0.396347 0.861605 0.217880 Cl\n0.896347 0.638395 0.282120 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 4.606050313674371,
"density_atomic": 0.04070681721841787,
"volume": 589.5818351806969,
"volume_molar": 14.793936670821987,
"formula_full": "Nd8 N4 Cl12",
"formula_reduced": "Nd2NCl3",
"formula_anonymous": "AB2C3",
"energy": -152.64623400000002,
"energy_per_atom": -6.360259750000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.834234,
"band_gap": 3.3441,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.633000Z",
"spacegroup": 60
},
{
"id": "mp-1210037",
"created_at": "2022-09-04T14:40:27.517399Z",
"structure_string": "Yb4 Zn50 Rh2\n1.0\n-14.358743 -14.358743 -0.000000\n-14.358743 0.000000 -14.358743\n-0.000000 -14.358743 -14.358743\nYb Zn Rh\n4 50 2\ndirect\n0.875000 0.875000 0.875000 Yb\n0.375000 0.875000 0.875000 Yb\n0.875000 0.375000 0.875000 Yb\n0.875000 0.875000 0.375000 Yb\n0.513482 0.513482 0.245233 Zn\n0.727803 0.245233 0.513482 Zn\n0.245233 0.727803 0.513482 Zn\n0.513482 0.245233 0.513482 Zn\n0.022197 0.236518 0.504767 Zn\n0.236518 0.236518 0.504767 Zn\n0.513482 0.513482 0.727803 Zn\n0.245233 0.513482 0.727803 Zn\n0.236518 0.504767 0.236518 Zn\n0.022197 0.504767 0.236518 Zn\n0.727803 0.513482 0.245233 Zn\n0.236518 0.022197 0.236518 Zn\n0.504767 0.022197 0.236518 Zn\n0.513482 0.727803 0.513482 Zn\n0.504767 0.236518 0.022197 Zn\n0.236518 0.236518 0.022197 Zn\n0.245233 0.513482 0.513482 Zn\n0.513482 0.245233 0.727803 Zn\n0.727803 0.513482 0.513482 Zn\n0.513482 0.727803 0.245233 Zn\n0.236518 0.504767 0.022197 Zn\n0.504767 0.236518 0.236518 Zn\n0.236518 0.022197 0.504767 Zn\n0.022197 0.236518 0.236518 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.750000 0.750000 0.750000 Zn\n0.201596 0.680195 0.680195 Zn\n0.438013 0.680195 0.680195 Zn\n0.680195 0.438013 0.201596 Zn\n0.680195 0.680195 0.201596 Zn\n0.311987 0.069805 0.069805 Zn\n0.548404 0.069805 0.069805 Zn\n0.680195 0.201596 0.438013 Zn\n0.680195 0.680195 0.438013 Zn\n0.438013 0.201596 0.680195 Zn\n0.069805 0.311987 0.548404 Zn\n0.201596 0.438013 0.680195 Zn\n0.069805 0.548404 0.311987 Zn\n0.680195 0.201596 0.680195 Zn\n0.311987 0.069805 0.548404 Zn\n0.069805 0.069805 0.548404 Zn\n0.201596 0.680195 0.438013 Zn\n0.069805 0.548404 0.069805 Zn\n0.311987 0.548404 0.069805 Zn\n0.438013 0.680195 0.201596 Zn\n0.069805 0.311987 0.069805 Zn\n0.548404 0.311987 0.069805 Zn\n0.680195 0.438013 0.680195 Zn\n0.548404 0.069805 0.311987 Zn\n0.069805 0.069805 0.311987 Zn\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Rh"
],
"chemical_system": "Rh-Yb-Zn",
"density": 1.1690724061493698,
"density_atomic": 0.009458205903151268,
"volume": 5920.784615329851,
"volume_molar": 63.67106850564073,
"formula_full": "Yb4 Zn50 Rh2",
"formula_reduced": "Yb2Zn25Rh",
"formula_anonymous": "AB2C25",
"energy": -18.43172246,
"energy_per_atom": -0.32913790107142854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.43172246,
"band_gap": 0.1143,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2108808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.963000Z",
"spacegroup": 227
}
]
}