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{
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{
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{
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"id": "mp-561272",
"created_at": "2022-09-04T14:42:03.720225Z",
"structure_string": "Nd6 B2 W2 O18\n1.0\n4.399459 -7.620087 0.000000\n4.399459 7.620087 0.000000\n0.000000 0.000000 5.593374\nNd B W O\n6 2 2 18\ndirect\n0.724137 0.643704 0.203583 Nd\n0.080433 0.724137 0.703583 Nd\n0.356296 0.080433 0.203583 Nd\n0.919567 0.275863 0.203583 Nd\n0.643704 0.919567 0.703583 Nd\n0.275863 0.356296 0.703583 Nd\n0.000000 0.000000 0.368851 B\n0.000000 0.000000 0.868851 B\n0.666667 0.333333 0.747113 W\n0.333333 0.666667 0.247113 W\n0.175549 0.048061 0.860620 O\n0.793963 0.533745 0.544464 O\n0.127487 0.175549 0.360620 O\n0.739783 0.206037 0.544464 O\n0.135224 0.519782 0.470778 O\n0.615442 0.135224 0.970778 O\n0.260217 0.793963 0.044464 O\n0.951939 0.127487 0.860620 O\n0.206037 0.466255 0.044464 O\n0.864776 0.480218 0.970778 O\n0.872513 0.824451 0.860620 O\n0.533745 0.739783 0.044464 O\n0.519782 0.384558 0.970778 O\n0.384558 0.864776 0.470778 O\n0.048061 0.872513 0.360620 O\n0.480218 0.615442 0.470778 O\n0.466255 0.260217 0.544464 O\n0.824451 0.951939 0.360620 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nd",
"B",
"W",
"O"
],
"chemical_system": "B-Nd-O-W",
"density": 6.83092754434978,
"density_atomic": 0.07466120102258385,
"volume": 375.0274522309176,
"volume_molar": 8.065957522138435,
"formula_full": "Nd6 B2 W2 O18",
"formula_reduced": "Nd3BWO9",
"formula_anonymous": "ABC3D9",
"energy": -250.15797905,
"energy_per_atom": -8.9342135375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.91597905000003,
"band_gap": 3.8249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.843000Z",
"spacegroup": 173
},
{
"id": "mp-1234392",
"created_at": "2022-09-04T14:42:03.721966Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.853522 -0.450158 -3.220354\n-0.441229 7.525411 0.188451\n-0.140903 0.214364 8.870235\nMg H Br N O\n1 20 4 4 4\ndirect\n0.905289 0.151194 0.935079 Mg\n0.259007 0.091252 0.585785 H\n0.733912 0.354643 0.069424 H\n0.704315 0.908959 0.351912 H\n0.318077 0.595426 0.916988 H\n0.211771 0.893349 0.490901 H\n0.663213 0.624489 0.996846 H\n0.756392 0.110490 0.445042 H\n0.336990 0.375597 0.976379 H\n0.189056 0.907655 0.666551 H\n0.612246 0.559249 0.157676 H\n0.960854 0.003289 0.456659 H\n0.385166 0.445912 0.811248 H\n0.241204 0.871382 0.971602 H\n0.673194 0.585304 0.442831 H\n0.779115 0.093906 0.267491 H\n0.304024 0.434805 0.538581 H\n0.053450 0.744902 0.867159 H\n0.458124 0.632575 0.331023 H\n0.960127 0.343747 0.180580 H\n0.514876 0.370742 0.644161 H\n0.147286 0.591332 0.310915 Br\n0.721108 0.856457 0.819821 Br\n0.847346 0.355955 0.686010 Br\n0.269584 0.131050 0.115211 Br\n0.396880 0.484358 0.929719 N\n0.794247 0.029155 0.376907 N\n0.604436 0.517658 0.044523 N\n0.168447 0.972478 0.556385 N\n0.191977 0.774035 0.887414 O\n0.595539 0.650494 0.341323 O\n0.840383 0.265802 0.101584 O\n0.382363 0.364949 0.640330 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Mg",
"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-Mg-N-O",
"density": 1.7771038602490516,
"density_atomic": 0.07295226867345883,
"volume": 452.3505656515095,
"volume_molar": 8.254905391572763,
"formula_full": "Mg1 H20 Br4 N4 O4",
"formula_reduced": "MgH20Br4(NO)4",
"formula_anonymous": "AB4C4D4E20",
"energy": -159.6035361,
"energy_per_atom": -4.836470790909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2755361,
"band_gap": 4.1119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.890000Z",
"spacegroup": 1
}
]
}