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{
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{
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{
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{
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{
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"structure_string": "Zr2 Si2 Se2\n1.0\n3.616770 0.000000 0.000000\n0.000000 3.616770 0.000000\n0.000000 0.000000 8.676050\nZr Si Se\n2 2 2\ndirect\n0.000000 0.500000 0.750791 Zr\n0.500000 0.000000 0.249209 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.627647 Se\n0.000000 0.500000 0.372353 Se\n",
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{
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"structure_string": "Hf12 P12 Pd16\n1.0\n3.808181 0.000000 0.000000\n0.000000 10.058777 0.000000\n0.000000 0.000000 16.479419\nHf P Pd\n12 12 16\ndirect\n0.250000 0.912054 0.061105 Hf\n0.750000 0.087946 0.938895 Hf\n0.750000 0.412054 0.438895 Hf\n0.250000 0.587946 0.561105 Hf\n0.250000 0.618150 0.952230 Hf\n0.750000 0.381850 0.047770 Hf\n0.750000 0.118150 0.547770 Hf\n0.250000 0.881850 0.452230 Hf\n0.250000 0.478799 0.760397 Hf\n0.750000 0.521201 0.239603 Hf\n0.750000 0.978799 0.739603 Hf\n0.250000 0.021201 0.260397 Hf\n0.250000 0.109847 0.823176 P\n0.750000 0.890153 0.176824 P\n0.750000 0.609847 0.676824 P\n0.250000 0.390153 0.323176 P\n0.250000 0.966759 0.613515 P\n0.750000 0.033241 0.386485 P\n0.750000 0.466759 0.886485 P\n0.250000 0.533241 0.113515 P\n0.250000 0.320464 0.543163 P\n0.750000 0.679536 0.456837 P\n0.750000 0.820464 0.956837 P\n0.250000 0.179536 0.043163 P\n0.250000 0.310880 0.175769 Pd\n0.750000 0.689120 0.824231 Pd\n0.750000 0.810880 0.324231 Pd\n0.250000 0.189120 0.675769 Pd\n0.250000 0.731714 0.205757 Pd\n0.750000 0.268286 0.794243 Pd\n0.750000 0.231714 0.294243 Pd\n0.250000 0.768286 0.705757 Pd\n0.250000 0.617424 0.371813 Pd\n0.750000 0.382576 0.628187 Pd\n0.750000 0.117424 0.128187 Pd\n0.250000 0.882576 0.871813 Pd\n0.250000 0.181179 0.419498 Pd\n0.750000 0.818821 0.580502 Pd\n0.750000 0.681179 0.080502 Pd\n0.250000 0.318821 0.919498 Pd\n",
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{
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"id": "mp-2617",
"created_at": "2022-09-04T14:44:09.432790Z",
"structure_string": "B4 Pd10\n1.0\n2.506220 6.486236 0.000000\n-2.506220 6.486236 0.000000\n0.000000 0.682363 5.489478\nB Pd\n4 10\ndirect\n0.184007 0.587350 0.578456 B\n0.412650 0.815993 0.921544 B\n0.815993 0.412650 0.421544 B\n0.587350 0.184007 0.078456 B\n0.186995 0.004924 0.580529 Pd\n0.995076 0.813005 0.919471 Pd\n0.217161 0.358430 0.314863 Pd\n0.641570 0.782839 0.185137 Pd\n0.782839 0.641570 0.685137 Pd\n0.358430 0.217161 0.814863 Pd\n0.004924 0.186995 0.080529 Pd\n0.813005 0.995076 0.419471 Pd\n0.568670 0.431330 0.750000 Pd\n0.431330 0.568670 0.250000 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
"B",
"Pd"
],
"chemical_system": "B-Pd",
"density": 10.303811136698823,
"density_atomic": 0.07844315511352194,
"volume": 178.47318838386062,
"volume_molar": 7.677076159525754,
"formula_full": "B4 Pd10",
"formula_reduced": "B2Pd5",
"formula_anonymous": "A2B5",
"energy": -82.08905441,
"energy_per_atom": -5.863503886428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.08905441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.122000Z",
"spacegroup": 15
}
]
}