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"structure_string": "Ir1 N7 Cl1 O6\n1.0\n-3.582748 3.582748 5.050357\n3.582748 -3.582748 5.050357\n3.582748 3.582748 -5.050357\nIr N Cl O\n1 7 1 6\ndirect\n0.838113 0.838113 0.000000 Ir\n0.052017 0.552017 0.500000 N\n0.552017 0.052017 0.500000 N\n0.605480 0.980639 0.000000 N\n0.980639 0.605480 0.000000 N\n0.605480 0.605480 0.624841 N\n0.980639 0.980639 0.375159 N\n0.009931 0.009931 0.000000 N\n0.575611 0.575611 0.000000 Cl\n0.427929 0.927929 0.500000 O\n0.927929 0.427929 0.500000 O\n0.114754 0.766275 0.651521 O\n0.114754 0.463233 0.348479 O\n0.463233 0.114754 0.348479 O\n0.766275 0.114754 0.651521 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-O",
"density": 2.700547378938717,
"density_atomic": 0.05784644372363233,
"volume": 259.3072112032354,
"volume_molar": 10.410563506326215,
"formula_full": "Ir1 N7 Cl1 O6",
"formula_reduced": "IrN7ClO6",
"formula_anonymous": "ABC6D7",
"energy": -85.73124534,
"energy_per_atom": -5.715416356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.99524534,
"band_gap": 0.2764,
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"is_magnetic": true,
"total_magnetization": 5.0016849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.663000Z",
"spacegroup": 107
},
{
"id": "mp-12978",
"created_at": "2022-09-04T14:48:20.187352Z",
"structure_string": "Sn4 O8\n1.0\n4.792978 0.000000 0.000000\n0.000000 5.313407 0.000000\n0.000000 0.000000 5.830850\nSn O\n4 8\ndirect\n0.500000 0.750000 0.665096 Sn\n0.000000 0.250000 0.834904 Sn\n0.500000 0.250000 0.334904 Sn\n0.000000 0.750000 0.165096 Sn\n0.730165 0.078241 0.607037 O\n0.230165 0.921759 0.892963 O\n0.769835 0.578241 0.892963 O\n0.269835 0.421759 0.607037 O\n0.730165 0.578241 0.392963 O\n0.230165 0.421759 0.107037 O\n0.769835 0.078241 0.107037 O\n0.269835 0.921759 0.392963 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Sn",
"density": 6.7412015544740305,
"density_atomic": 0.08081107009000675,
"volume": 148.4945068371758,
"volume_molar": 7.452123518835459,
"formula_full": "Sn4 O8",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -80.69401096,
"energy_per_atom": -6.724500913333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -75.19801096,
"band_gap": 0.9607,
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"is_magnetic": false,
"total_magnetization": 0.0002373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.659000Z",
"spacegroup": 60
},
{
"id": "mp-1216519",
"created_at": "2022-09-04T14:48:26.470862Z",
"structure_string": "Tl1 Hg1\n1.0\n5.872553 -1.727203 0.000000\n5.872553 1.727203 0.000000\n5.364557 0.000000 2.948158\nTl Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Tl",
"density": 11.244092489730491,
"density_atomic": 0.03344097386914951,
"volume": 59.80687069179739,
"volume_molar": 18.008269686056124,
"formula_full": "Tl1 Hg1",
"formula_reduced": "TlHg",
"formula_anonymous": "AB",
"energy": -2.6404224,
"energy_per_atom": -1.3202112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.6404224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.633000Z",
"spacegroup": 166
}
]
}