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"structure_string": "Gd4 Ti2 Cu2 O12\n1.0\n0.000000 0.018799 5.400882\n5.761075 0.000000 0.000000\n0.000000 7.550962 0.025890\nGd Ti Cu O\n4 2 2 12\ndirect\n0.481335 0.071221 0.249488 Gd\n0.018665 0.571221 0.250512 Gd\n0.518665 0.928779 0.750512 Gd\n0.981335 0.428779 0.749488 Gd\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.610776 0.459886 0.251010 O\n0.889224 0.959886 0.248990 O\n0.389224 0.540114 0.748990 O\n0.110776 0.040114 0.751010 O\n0.293785 0.820629 0.054805 O\n0.206215 0.320629 0.445195 O\n0.681378 0.209061 0.559107 O\n0.818622 0.709061 0.940893 O\n0.706215 0.179371 0.945195 O\n0.793785 0.679371 0.554805 O\n0.318622 0.790939 0.440893 O\n0.181378 0.290939 0.059107 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Gd",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Gd-O-Ti",
"density": 7.377494468175874,
"density_atomic": 0.08512648011097315,
"volume": 234.9445198947198,
"volume_molar": 7.074344847983115,
"formula_full": "Gd4 Ti2 Cu2 O12",
"formula_reduced": "Gd2TiCuO6",
"formula_anonymous": "ABC2D6",
"energy": -203.03636898,
"energy_per_atom": -10.151818449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.79236898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9940336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.285000Z",
"spacegroup": 14
},
{
"id": "mp-999266",
"created_at": "2022-09-04T14:39:23.530920Z",
"structure_string": "Re2 N2\n1.0\n1.398137 -2.421644 0.000000\n1.398137 2.421644 0.000000\n0.000000 0.000000 5.918377\nRe N\n2 2\ndirect\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"N"
],
"chemical_system": "N-Re",
"density": 16.591293075924437,
"density_atomic": 0.09980845699186305,
"volume": 40.076764239788844,
"volume_molar": 6.033697886433571,
"formula_full": "Re2 N2",
"formula_reduced": "ReN",
"formula_anonymous": "AB",
"energy": -40.60107835,
"energy_per_atom": -10.1502695875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.87907835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.401000Z",
"spacegroup": 194
}
]
}