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{
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"structure_string": "Sm6 Sb8 Au6\n1.0\n-5.029956 5.029956 5.029956\n5.029956 -5.029956 5.029956\n5.029956 5.029956 -5.029956\nSm Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Sm\n0.750000 0.875000 0.125000 Sm\n0.375000 0.250000 0.625000 Sm\n0.625000 0.375000 0.250000 Sm\n0.125000 0.750000 0.875000 Sm\n0.875000 0.125000 0.750000 Sm\n0.177804 0.177804 0.177804 Sb\n0.500000 0.000000 0.322196 Sb\n0.322196 0.500000 0.000000 Sb\n0.000000 0.322196 0.500000 Sb\n0.677804 0.677804 0.677804 Sb\n0.500000 0.000000 0.822196 Sb\n0.000000 0.822196 0.500000 Sb\n0.822196 0.500000 0.000000 Sb\n0.250000 0.125000 0.875000 Au\n0.750000 0.375000 0.625000 Au\n0.875000 0.250000 0.125000 Au\n0.125000 0.875000 0.250000 Au\n0.625000 0.750000 0.375000 Au\n0.375000 0.625000 0.750000 Au\n",
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{
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{
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"structure_string": "Pt4 Se1 S3\n1.0\n3.580526 0.000000 0.000000\n0.000000 3.580526 0.000000\n0.000000 0.000000 12.405952\nPt Se S\n4 1 3\ndirect\n0.500000 0.000000 0.866620 Pt\n0.500000 0.000000 0.377910 Pt\n0.000000 0.500000 0.622090 Pt\n0.000000 0.500000 0.133380 Pt\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.744132 S\n0.000000 0.000000 0.255868 S\n",
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{
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{
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{
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{
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"chemical_system": "Au-N-Ta",
"density": 9.977600284216056,
"density_atomic": 0.05920905749861938,
"volume": 1080.9157028296277,
"volume_molar": 10.17097892520992,
"formula_full": "Ta16 Au16 N32",
"formula_reduced": "TaAuN2",
"formula_anonymous": "ABC2",
"energy": -540.64350791,
"energy_per_atom": -8.44755481109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.09150791,
"band_gap": 1.5015999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1285273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.305000Z",
"spacegroup": 61
},
{
"id": "mp-1246200",
"created_at": "2022-09-04T14:39:38.752345Z",
"structure_string": "Os8 Pb12 N16\n1.0\n6.519573 0.000000 0.000000\n0.000000 10.469747 0.000000\n0.000000 0.000000 10.319045\nOs Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.754536 Os\n0.750000 -0.000000 0.745464 Os\n0.250000 0.500000 0.245464 Os\n0.250000 -0.000000 0.254536 Os\n0.792236 0.250000 0.750000 Os\n0.707764 0.750000 0.750000 Os\n0.207764 0.750000 0.250000 Os\n0.292236 0.250000 0.250000 Os\n0.810898 0.155158 0.387415 Pb\n0.689102 0.844842 0.387415 Pb\n0.810898 0.344842 0.112585 Pb\n0.689102 0.655158 0.112585 Pb\n0.189102 0.844842 0.612585 Pb\n0.310898 0.155158 0.612585 Pb\n0.189102 0.655158 0.887415 Pb\n0.310898 0.344842 0.887415 Pb\n0.750000 0.500000 0.409537 Pb\n0.750000 -0.000000 0.090463 Pb\n0.250000 0.500000 0.590463 Pb\n0.250000 -0.000000 0.909537 Pb\n0.909846 0.390568 0.648146 N\n0.590154 0.609432 0.648146 N\n0.909846 0.109432 0.851854 N\n0.590154 0.890568 0.851854 N\n0.090154 0.609432 0.351854 N\n0.409846 0.390568 0.351854 N\n0.090154 0.890568 0.148146 N\n0.409846 0.109432 0.148146 N\n0.681881 0.361381 0.886688 N\n0.818119 0.638619 0.886688 N\n0.681881 0.138619 0.613312 N\n0.818119 0.861381 0.613312 N\n0.318119 0.638619 0.113312 N\n0.181881 0.361381 0.113312 N\n0.318119 0.861381 0.386688 N\n0.181881 0.138619 0.386688 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Os",
"Pb",
"N"
],
"chemical_system": "N-Os-Pb",
"density": 9.977817110624251,
"density_atomic": 0.05111020875095759,
"volume": 704.3602614776155,
"volume_molar": 11.78265733435724,
"formula_full": "Os8 Pb12 N16",
"formula_reduced": "Os2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -252.9194749,
"energy_per_atom": -7.025540969444445,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.1434749,
"band_gap": 0.0133999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.986000Z",
"spacegroup": 52
}
]
}