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"structure_string": "Hg16 P4 N4 O32\n1.0\n6.085921 0.000000 0.000000\n0.000000 8.600700 0.000000\n-5.138281 0.000000 18.928638\nHg P N O\n16 4 4 32\ndirect\n0.262003 0.039132 0.735871 Hg\n0.262003 0.460868 0.235871 Hg\n0.737997 0.960868 0.264129 Hg\n0.737997 0.539132 0.764129 Hg\n0.375381 0.419839 0.068111 Hg\n0.375381 0.080161 0.568111 Hg\n0.624619 0.580161 0.931889 Hg\n0.624619 0.919839 0.431889 Hg\n0.757719 0.285309 0.961020 Hg\n0.757719 0.214691 0.461020 Hg\n0.242281 0.714691 0.038980 Hg\n0.242281 0.785309 0.538980 Hg\n0.300919 0.491041 0.714919 Hg\n0.300919 0.008959 0.214919 Hg\n0.699081 0.508959 0.285081 Hg\n0.699081 0.991041 0.785081 Hg\n0.868128 0.241436 0.136732 P\n0.868128 0.258564 0.636732 P\n0.131872 0.758564 0.863268 P\n0.131872 0.741436 0.363268 P\n0.858714 0.741206 0.125091 N\n0.858714 0.758794 0.625091 N\n0.141286 0.258794 0.874909 N\n0.141286 0.241206 0.374909 N\n0.393278 0.723322 0.394934 O\n0.393278 0.776678 0.894934 O\n0.606722 0.276678 0.605066 O\n0.606722 0.223322 0.105066 O\n0.998829 0.260657 0.078549 O\n0.998829 0.239343 0.578549 O\n0.001171 0.739343 0.921451 O\n0.001171 0.760657 0.421451 O\n0.052503 0.587669 0.320695 O\n0.052503 0.912331 0.820695 O\n0.947497 0.412331 0.679305 O\n0.947497 0.087669 0.179305 O\n0.086517 0.887675 0.313611 O\n0.086517 0.612325 0.813611 O\n0.913483 0.112325 0.686389 O\n0.913483 0.387675 0.186389 O\n0.702999 0.736259 0.156638 O\n0.702999 0.763741 0.656638 O\n0.297001 0.263741 0.843362 O\n0.297001 0.236259 0.343362 O\n0.066541 0.733234 0.160043 O\n0.066541 0.766766 0.660043 O\n0.933459 0.266766 0.839957 O\n0.933459 0.233234 0.339957 O\n0.809869 0.754586 0.058557 O\n0.809869 0.745414 0.558557 O\n0.190131 0.245414 0.941443 O\n0.190131 0.254586 0.441443 O\n0.278728 0.946752 0.083984 O\n0.278728 0.553248 0.583984 O\n0.721272 0.053248 0.916016 O\n0.721272 0.446752 0.416016 O\n",
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"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "Hg-N-O-P",
"density": 6.538584146924747,
"density_atomic": 0.05652083268589653,
"volume": 990.7851200849967,
"volume_molar": 10.654727600116702,
"formula_full": "Hg16 P4 N4 O32",
"formula_reduced": "Hg4PNO8",
"formula_anonymous": "ABC4D8",
"energy": -274.42000556,
"energy_per_atom": -4.900357242142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.43600556,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:07.879000Z",
"spacegroup": 14
},
{
"id": "mp-21419",
"created_at": "2022-09-04T14:45:28.729596Z",
"structure_string": "Ce2 Mg4\n1.0\n0.000000 4.312572 4.312572\n4.312572 0.000000 4.312572\n4.312572 4.312572 0.000000\nCe Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Ce\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.9072550049698815,
"density_atomic": 0.037403494430986624,
"volume": 160.41281947788676,
"volume_molar": 16.10047631007173,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
"formula_anonymous": "AB2",
"energy": -18.15592046,
"energy_per_atom": -3.0259867433333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.15592046,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1685739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01Z",
"spacegroup": 227
},
{
"id": "mp-1103801",
"created_at": "2022-09-04T14:45:29.064834Z",
"structure_string": "Ba2 U1 P2 O10\n1.0\n0.000000 -5.533347 0.000000\n-6.431919 2.766674 0.000000\n1.547041 0.000000 -6.974586\nBa U P O\n2 1 2 10\ndirect\n0.161136 0.322272 0.202937 Ba\n0.838864 0.677728 0.797063 Ba\n0.500000 0.000000 0.500000 U\n0.143701 0.287402 0.722638 P\n0.856299 0.712598 0.277362 P\n0.467776 0.935552 0.736108 O\n0.532224 0.064448 0.263892 O\n0.912098 0.274080 0.583524 O\n0.361983 0.274080 0.583524 O\n0.087902 0.725920 0.416476 O\n0.638017 0.725920 0.416476 O\n0.251615 0.503231 0.865424 O\n0.748385 0.496769 0.134576 O\n0.050064 0.100128 0.822385 O\n0.949936 0.899872 0.177615 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"U",
"P",
"O"
],
"chemical_system": "Ba-O-P-U",
"density": 4.914366709868219,
"density_atomic": 0.06042885326213889,
"volume": 248.2257926512417,
"volume_molar": 9.96567109072234,
"formula_full": "Ba2 U1 P2 O10",
"formula_reduced": "Ba2U(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -125.44585124,
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"formation_energy": null,
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"band_gap": 2.1158,
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"updated_at": "2021-11-28T01:37:03.528000Z",
"spacegroup": 12
}
]
}