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{
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{
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{
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"updated_at": "2021-11-28T01:37:57.549000Z",
"spacegroup": 14
},
{
"id": "mp-1080062",
"created_at": "2022-09-04T14:47:16.345410Z",
"structure_string": "Ba1 Gd1 Co2 O5\n1.0\n3.868910 0.000000 0.000000\n0.000000 3.868910 0.000000\n0.000000 0.000000 7.581592\nBa Gd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.739491 Co\n0.000000 0.000000 0.260509 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.692427 O\n0.500000 0.000000 0.692427 O\n0.000000 0.500000 0.307573 O\n0.500000 0.000000 0.307573 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Gd-O",
"density": 7.2055162253067015,
"density_atomic": 0.07930578089874137,
"volume": 113.48479137342225,
"volume_molar": 7.593570975222028,
"formula_full": "Ba1 Gd1 Co2 O5",
"formula_reduced": "BaGdCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -76.01318498,
"energy_per_atom": -8.445909442222224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.30218498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2229441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.287000Z",
"spacegroup": 123
},
{
"id": "mp-1246363",
"created_at": "2022-09-04T14:47:03.633190Z",
"structure_string": "Ga4 Bi8 N12\n1.0\n6.050360 0.148886 0.199884\n-9.418095 4.879769 0.000000\n-0.007901 -0.015248 14.523321\nGa Bi N\n4 8 12\ndirect\n0.572885 0.329181 0.673051 Ga\n0.427115 0.756296 0.826949 Ga\n0.427115 0.670819 0.326949 Ga\n0.572885 0.243704 0.173051 Ga\n0.481496 0.107041 0.919803 Bi\n0.518504 0.625545 0.580197 Bi\n0.518504 0.892959 0.080197 Bi\n0.481496 0.374455 0.419803 Bi\n0.593294 0.977869 0.636634 Bi\n0.406706 0.384575 0.863366 Bi\n0.406706 0.022131 0.363366 Bi\n0.593294 0.615425 0.136634 Bi\n0.000000 0.634998 0.750000 N\n0.000000 0.365002 0.250000 N\n0.782694 0.272876 0.627301 N\n0.217306 0.490182 0.872699 N\n0.217306 0.727124 0.372699 N\n0.782694 0.509818 0.127301 N\n0.456845 0.070886 0.071772 N\n0.543155 0.614041 0.428228 N\n0.543155 0.929114 0.928228 N\n0.456845 0.385959 0.571772 N\n0.000000 0.085222 0.750000 N\n0.000000 0.914778 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Bi",
"N"
],
"chemical_system": "Bi-Ga-N",
"density": 7.832658611004612,
"density_atomic": 0.053429139596816166,
"volume": 449.19308416918915,
"volume_molar": 11.271266588689103,
"formula_full": "Ga4 Bi8 N12",
"formula_reduced": "GaBi2N3",
"formula_anonymous": "AB2C3",
"energy": -137.71746185,
"energy_per_atom": -5.738227577083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.38546185,
"band_gap": 0.9973,
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"is_magnetic": false,
"total_magnetization": 0.0022088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.614000Z",
"spacegroup": 15
}
]
}