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"created_at": "2022-09-04T14:40:25.412483Z",
"structure_string": "Nd1 Rh3 C1\n1.0\n4.238650 0.000000 0.000000\n0.000000 4.238650 0.000000\n0.000000 0.000000 4.238650\nNd Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Rh",
"C"
],
"chemical_system": "C-Nd-Rh",
"density": 10.138894701719444,
"density_atomic": 0.06565795225326,
"volume": 76.1522378997396,
"volume_molar": 9.171989916424772,
"formula_full": "Nd1 Rh3 C1",
"formula_reduced": "NdRh3C",
"formula_anonymous": "ABC3",
"energy": -38.02022538,
"energy_per_atom": -7.604045076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.02022538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.187000Z",
"spacegroup": 221
},
{
"id": "mp-1234111",
"created_at": "2022-09-04T14:40:25.414675Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.039689 4.634712 -0.006293\n-4.062849 -4.655019 0.006064\n-2.019730 2.305026 8.903433\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.327417 0.073512 0.194257 Sr\n0.988680 0.434189 0.194099 Sr\n0.084959 0.510476 0.807753 Sr\n0.604514 0.988361 0.809576 Sr\n0.646039 0.744063 0.199826 Ca\n0.526266 0.492125 0.941947 Mn\n0.029876 0.005778 0.944754 Mn\n0.495867 0.247760 0.516533 Cu\n0.482969 0.753761 0.530084 Cu\n0.990595 0.247173 0.514591 Cu\n0.182206 0.997908 0.661682 S\n0.653097 0.505653 0.660941 S\n0.313180 0.479153 0.395043 S\n0.792731 0.019702 0.388638 S\n0.251105 0.249864 0.996290 O\n0.771589 0.749717 0.956466 O\n0.749630 0.250727 0.996349 O\n0.244695 0.750075 0.012602 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.375929040692192,
"density_atomic": 0.05369957525855221,
"volume": 335.19818198437827,
"volume_molar": 11.214503524477902,
"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -104.46825629,
"energy_per_atom": -5.803792016111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.37225629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1923065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.473000Z",
"spacegroup": 1
}
]
}