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{
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"structure_string": "Cs2 Nb12 I22\n1.0\n5.639252 -9.767471 0.000000\n5.639252 9.767471 0.000000\n0.000000 0.000000 12.149875\nCs Nb I\n2 12 22\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.482171 0.677163 0.347179 Nb\n0.517829 0.194992 0.652821 Nb\n0.194992 0.517829 0.347179 Nb\n0.482171 0.805008 0.152821 Nb\n0.805008 0.482171 0.847179 Nb\n0.322837 0.805008 0.347179 Nb\n0.805008 0.322837 0.652821 Nb\n0.677163 0.194992 0.847179 Nb\n0.677163 0.482171 0.652821 Nb\n0.322837 0.517829 0.152821 Nb\n0.517829 0.322837 0.847179 Nb\n0.194992 0.677163 0.152821 Nb\n0.973779 0.622773 0.658605 I\n0.622773 0.973779 0.341395 I\n0.351006 0.377227 0.341395 I\n0.377227 0.351006 0.658605 I\n0.648994 0.622773 0.841395 I\n0.284102 0.000000 0.500000 I\n0.715898 0.715898 0.500000 I\n0.973779 0.351006 0.841395 I\n0.377227 0.026221 0.841395 I\n0.351006 0.973779 0.158605 I\n0.715898 0.000000 0.000000 I\n0.333333 0.666667 0.957912 I\n0.333333 0.666667 0.542088 I\n0.666667 0.333333 0.042088 I\n0.026221 0.377227 0.158605 I\n0.284102 0.284102 0.000000 I\n0.648994 0.026221 0.658605 I\n0.026221 0.648994 0.341395 I\n0.622773 0.648994 0.158605 I\n0.000000 0.715898 0.000000 I\n0.000000 0.284102 0.500000 I\n0.666667 0.333333 0.457912 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"I"
],
"chemical_system": "Cs-I-Nb",
"density": 5.176651580745865,
"density_atomic": 0.026896580073104276,
"volume": 1338.4601277245226,
"volume_molar": 22.389986918901815,
"formula_full": "Cs2 Nb12 I22",
"formula_reduced": "CsNb6I11",
"formula_anonymous": "AB6C11",
"energy": -185.26849573,
"energy_per_atom": -5.146347103611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.93049573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0786507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.580000Z",
"spacegroup": 182
},
{
"id": "mp-1025068",
"created_at": "2022-09-04T14:47:24.955453Z",
"structure_string": "Nd1 B2 Ir3\n1.0\n2.782036 -4.818628 0.000000\n2.782036 4.818628 0.000000\n0.000000 0.000000 3.118012\nNd B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Nd\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"B",
"Ir"
],
"chemical_system": "B-Ir-Nd",
"density": 14.748926305129373,
"density_atomic": 0.07177237655728176,
"volume": 83.5976219236851,
"volume_molar": 8.39061077376156,
"formula_full": "Nd1 B2 Ir3",
"formula_reduced": "NdB2Ir3",
"formula_anonymous": "AB2C3",
"energy": -48.47960045000001,
"energy_per_atom": -8.079933408333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.47960045000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.120000Z",
"spacegroup": 191
}
]
}