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"structure_string": "Nd4 B4 O12\n1.0\n6.393610 0.000000 0.000000\n-1.909432 6.314627 0.000000\n-1.781710 -0.967180 6.284627\nNd B O\n4 4 12\ndirect\n0.442061 0.809860 0.221156 Nd\n0.557939 0.190140 0.778844 Nd\n0.046959 0.264106 0.331494 Nd\n0.953041 0.735894 0.668506 Nd\n0.480715 0.271576 0.266410 B\n0.519285 0.728424 0.733590 B\n0.983804 0.758834 0.221001 B\n0.016196 0.241166 0.778999 B\n0.574465 0.544271 0.750524 O\n0.425535 0.455729 0.249476 O\n0.149595 0.134251 0.713130 O\n0.850405 0.865749 0.286870 O\n0.383058 0.797720 0.835839 O\n0.616942 0.202280 0.164161 O\n0.045269 0.776486 0.038364 O\n0.954731 0.223514 0.961636 O\n0.624724 0.871069 0.613388 O\n0.375276 0.128931 0.386612 O\n0.910658 0.355283 0.633575 O\n0.089342 0.644717 0.366425 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"B",
"O"
],
"chemical_system": "B-Nd-O",
"density": 5.315465438020166,
"density_atomic": 0.07882366881785144,
"volume": 253.73089453900855,
"volume_molar": 7.640015810373123,
"formula_full": "Nd4 B4 O12",
"formula_reduced": "NdBO3",
"formula_anonymous": "ABC3",
"energy": -174.47666399,
"energy_per_atom": -8.7238331995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.23266399,
"band_gap": 5.0694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.904000Z",
"spacegroup": 2
},
{
"id": "mp-1195762",
"created_at": "2022-09-04T14:40:27.901893Z",
"structure_string": "Hg12 Se6 O25\n1.0\n5.699922 -7.839516 0.000000\n5.699922 7.839516 0.000000\n-5.082332 0.000000 8.253304\nHg Se O\n12 6 25\ndirect\n0.254805 0.840056 0.888772 Hg\n0.888772 0.254805 0.840056 Hg\n0.840056 0.888772 0.254805 Hg\n0.745195 0.159944 0.111228 Hg\n0.111228 0.745195 0.159944 Hg\n0.159944 0.111228 0.745195 Hg\n0.013758 0.327003 0.543835 Hg\n0.543835 0.013758 0.327003 Hg\n0.327003 0.543835 0.013758 Hg\n0.986242 0.672997 0.456165 Hg\n0.456165 0.986242 0.672997 Hg\n0.672997 0.456165 0.986242 Hg\n0.660958 0.790929 0.502932 Se\n0.502932 0.660958 0.790929 Se\n0.790929 0.502932 0.660958 Se\n0.339042 0.209071 0.497068 Se\n0.497068 0.339042 0.209071 Se\n0.209071 0.497068 0.339042 Se\n0.975977 0.586208 0.651634 O\n0.651634 0.975977 0.586208 O\n0.586208 0.651634 0.975977 O\n0.024023 0.413792 0.348366 O\n0.348366 0.024023 0.413792 O\n0.413792 0.348366 0.024023 O\n0.301306 0.572204 0.745058 O\n0.745058 0.301306 0.572204 O\n0.572204 0.745058 0.301306 O\n0.698694 0.427796 0.254942 O\n0.254942 0.698694 0.427796 O\n0.427796 0.254942 0.698694 O\n0.861830 0.858278 0.547445 O\n0.547445 0.861830 0.858278 O\n0.858278 0.547445 0.861830 O\n0.138170 0.141722 0.452555 O\n0.452555 0.138170 0.141722 O\n0.141722 0.452555 0.138170 O\n0.223466 0.917771 0.704698 O\n0.704698 0.223466 0.917771 O\n0.917771 0.704698 0.223466 O\n0.776534 0.082229 0.295302 O\n0.295302 0.776534 0.082229 O\n0.082229 0.295302 0.776534 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 7.386116643568683,
"density_atomic": 0.0582978387096841,
"volume": 737.5916663760828,
"volume_molar": 10.32995543795286,
"formula_full": "Hg12 Se6 O25",
"formula_reduced": "Hg12Se6O25",
"formula_anonymous": "A6B12C25",
"energy": -185.13196976,
"energy_per_atom": -4.305394645581395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.95696976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 148
}
]
}