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"structure_string": "Sr6 Rh8 Pb26\n1.0\n10.299189 0.000000 0.000000\n0.000000 10.299189 0.000000\n0.000000 0.000000 10.299189\nSr Rh Pb\n6 8 26\ndirect\n0.500000 0.000000 0.250000 Sr\n0.000000 0.250000 0.500000 Sr\n0.500000 0.000000 0.750000 Sr\n0.250000 0.500000 0.000000 Sr\n0.750000 0.500000 0.000000 Sr\n0.000000 0.750000 0.500000 Sr\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.302780 0.155348 0.000000 Pb\n0.697220 0.844652 0.000000 Pb\n0.344652 0.802780 0.500000 Pb\n0.197220 0.500000 0.344652 Pb\n0.802780 0.500000 0.655348 Pb\n0.500000 0.344652 0.802780 Pb\n0.302780 0.844652 0.000000 Pb\n0.000000 0.302780 0.155348 Pb\n0.000000 0.697220 0.155348 Pb\n0.844652 0.000000 0.697220 Pb\n0.155348 0.000000 0.697220 Pb\n0.697220 0.155348 0.000000 Pb\n0.344652 0.197220 0.500000 Pb\n0.500000 0.655348 0.197220 Pb\n0.500000 0.344652 0.197220 Pb\n0.500000 0.655348 0.802780 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.697220 0.844652 Pb\n0.844652 0.000000 0.302780 Pb\n0.155348 0.000000 0.302780 Pb\n0.197220 0.500000 0.655348 Pb\n0.000000 0.302780 0.844652 Pb\n0.655348 0.197220 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.802780 0.500000 0.344652 Pb\n0.655348 0.802780 0.500000 Pb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh-Sr",
"density": 10.238885012372501,
"density_atomic": 0.0366143144919096,
"volume": 1092.4689033530456,
"volume_molar": 16.44750377978719,
"formula_full": "Sr6 Rh8 Pb26",
"formula_reduced": "Sr3Rh4Pb13",
"formula_anonymous": "A3B4C13",
"energy": -177.06875834,
"energy_per_atom": -4.4267189584999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.06875834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0179714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.272000Z",
"spacegroup": 223
},
{
"id": "mp-1246879",
"created_at": "2022-09-04T14:40:27.731743Z",
"structure_string": "Sc4 Mo4 N12\n1.0\n9.251115 -0.526088 -0.517044\n-2.585316 5.083874 -0.380062\n-1.499780 -2.655577 7.201507\nSc Mo N\n4 4 12\ndirect\n0.678168 0.605046 0.327181 Sc\n0.321832 0.394954 0.672819 Sc\n0.765920 0.788909 0.892615 Sc\n0.234080 0.211091 0.107385 Sc\n0.980315 0.731367 0.680975 Mo\n0.019685 0.268633 0.319025 Mo\n0.596886 0.986765 0.178953 Mo\n0.403114 0.013235 0.821047 Mo\n0.810797 0.813400 0.633377 N\n0.189203 0.186600 0.366623 N\n0.812780 0.374015 0.382684 N\n0.187220 0.625985 0.617316 N\n0.972523 0.700447 0.898504 N\n0.027477 0.299553 0.101496 N\n0.548651 0.859706 0.887105 N\n0.451349 0.140294 0.112895 N\n0.787883 0.864986 0.189355 N\n0.212117 0.135014 0.810645 N\n0.521222 0.298406 0.746825 N\n0.478778 0.701594 0.253175 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Mo",
"N"
],
"chemical_system": "Mo-N-Sc",
"density": 3.896915427096869,
"density_atomic": 0.06414904027074136,
"volume": 311.7739550831921,
"volume_molar": 9.387733214064502,
"formula_full": "Sc4 Mo4 N12",
"formula_reduced": "ScMoN3",
"formula_anonymous": "ABC3",
"energy": -187.51723547,
"energy_per_atom": -9.3758617735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.18523547,
"band_gap": 1.2502000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.233000Z",
"spacegroup": 2
}
]
}