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{
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{
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{
"id": "mp-1078671",
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{
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{
"id": "mp-1097578",
"created_at": "2022-09-04T14:39:12.270356Z",
"structure_string": "Y2 Be1 Ir1\n1.0\n-5.099106 5.852532 8.281605\n5.099106 -5.852532 8.281605\n5.099106 5.852532 -8.281605\nY Be Ir\n2 1 1\ndirect\n0.000000 0.260528 0.260528 Y\n0.000000 0.739472 0.739472 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Gd4 B16 Ru4\n1.0\n3.578138 0.000000 0.000000\n0.000000 5.983704 0.000000\n0.000000 0.000000 11.571416\nGd B Ru\n4 16 4\ndirect\n0.000000 0.629718 0.350364 Gd\n0.000000 0.370282 0.649636 Gd\n0.000000 0.129718 0.149636 Gd\n0.000000 0.870282 0.850364 Gd\n0.500000 0.789080 0.185107 B\n0.500000 0.210920 0.814893 B\n0.500000 0.289080 0.314893 B\n0.500000 0.710920 0.685107 B\n0.500000 0.862961 0.030671 B\n0.500000 0.137039 0.969329 B\n0.500000 0.362961 0.469329 B\n0.500000 0.637039 0.530671 B\n0.500000 0.888888 0.453495 B\n0.500000 0.111112 0.546505 B\n0.500000 0.388888 0.046505 B\n0.500000 0.611112 0.953495 B\n0.500000 0.978122 0.308845 B\n0.500000 0.021878 0.691155 B\n0.500000 0.478122 0.191155 B\n0.500000 0.521878 0.808845 B\n0.000000 0.640311 0.092286 Ru\n0.000000 0.359689 0.907714 Ru\n0.000000 0.140311 0.407714 Ru\n0.000000 0.859689 0.592286 Ru\n",
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"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}