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{
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{
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"id": "mp-1105115",
"created_at": "2022-09-04T14:42:40.786648Z",
"structure_string": "P2 Se6 N4 O2\n1.0\n6.940726 0.271905 2.929129\n3.169590 6.101969 4.382944\n1.608067 1.778250 10.044602\nP Se N O\n2 6 4 2\ndirect\n0.005910 0.085299 0.853681 P\n0.994090 0.914701 0.146319 P\n0.813347 0.500777 0.724234 Se\n0.186653 0.499223 0.275766 Se\n0.826483 0.663148 0.852165 Se\n0.173517 0.336852 0.147835 Se\n0.393782 0.015921 0.727154 Se\n0.606218 0.984079 0.272846 Se\n0.464064 0.175854 0.079006 N\n0.535936 0.824146 0.920994 N\n0.651664 0.304838 0.473699 N\n0.348336 0.695162 0.526301 N\n0.706053 0.328254 0.545028 O\n0.293947 0.671746 0.454972 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"P",
"Se",
"N",
"O"
],
"chemical_system": "N-O-P-Se",
"density": 2.9395710003069353,
"density_atomic": 0.039734164385298816,
"volume": 352.34162380371686,
"volume_molar": 15.156077529663927,
"formula_full": "P2 Se6 N4 O2",
"formula_reduced": "PSe3N2O",
"formula_anonymous": "ABC2D3",
"energy": -72.47883051000001,
"energy_per_atom": -5.177059322142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.27283051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9836436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.308000Z",
"spacegroup": 2
},
{
"id": "mp-1105110",
"created_at": "2022-09-04T14:41:13.038851Z",
"structure_string": "Sr4 Bi4 Se6 O4\n1.0\n0.000000 4.136429 0.000000\n8.121643 0.000000 -5.344996\n-8.011504 0.000000 -8.418314\nSr Bi Se O\n4 4 6 4\ndirect\n0.508396 0.711110 0.607242 Sr\n0.008396 0.788890 0.892758 Sr\n0.491604 0.288890 0.392758 Sr\n0.991604 0.211110 0.107242 Sr\n0.502032 0.446471 0.809349 Bi\n0.002032 0.053529 0.690651 Bi\n0.497968 0.553529 0.190651 Bi\n0.997968 0.946471 0.309349 Bi\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.499598 0.087307 0.870437 Se\n0.999598 0.412693 0.629563 Se\n0.500402 0.912693 0.129563 Se\n0.000402 0.587307 0.370437 Se\n0.496327 0.333635 0.187272 O\n0.996327 0.166365 0.312728 O\n0.503673 0.666365 0.812728 O\n0.003673 0.833635 0.687272 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"Se",
"O"
],
"chemical_system": "Bi-O-Se-Sr",
"density": 6.224827970153949,
"density_atomic": 0.039135726248952084,
"volume": 459.9378042839304,
"volume_molar": 15.38783443468422,
"formula_full": "Sr4 Bi4 Se6 O4",
"formula_reduced": "Sr2Bi2Se3O2",
"formula_anonymous": "A2B2C2D3",
"energy": -96.04352046,
"energy_per_atom": -5.335751136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.46352046,
"band_gap": 1.2328999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.090000Z",
"spacegroup": 14
}
]
}