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{
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"created_at": "2022-09-04T14:46:59.481203Z",
"structure_string": "H24 Pb4 C4 I12 N4\n1.0\n8.650083 0.000000 0.000000\n0.000000 8.991391 0.000000\n0.000000 0.000000 13.122654\nH Pb C I N\n24 4 4 12 4\ndirect\n0.303793 0.441298 0.250000 H\n0.196207 0.941298 0.250000 H\n0.696207 0.558702 0.750000 H\n0.803793 0.058702 0.750000 H\n0.453183 0.344569 0.181253 H\n0.046817 0.844569 0.318747 H\n0.546817 0.655431 0.681253 H\n0.953183 0.155431 0.818747 H\n0.546817 0.655431 0.818747 H\n0.953183 0.155431 0.681253 H\n0.453183 0.344569 0.318747 H\n0.046817 0.844569 0.181253 H\n0.496149 0.609514 0.185800 H\n0.003851 0.109514 0.314200 H\n0.503851 0.390486 0.685800 H\n0.996149 0.890486 0.814200 H\n0.503851 0.390486 0.814200 H\n0.996149 0.890486 0.685800 H\n0.496149 0.609514 0.314200 H\n0.003851 0.109514 0.185800 H\n0.360492 0.478241 0.750000 H\n0.139508 0.978241 0.750000 H\n0.639508 0.521759 0.250000 H\n0.860492 0.021759 0.250000 H\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.425997 0.408490 0.250000 C\n0.074003 0.908490 0.250000 C\n0.574003 0.591510 0.750000 C\n0.925997 0.091510 0.750000 C\n0.569276 0.973072 0.250000 I\n0.930724 0.473072 0.250000 I\n0.430724 0.026928 0.750000 I\n0.069276 0.526928 0.750000 I\n0.326370 0.679447 0.017574 I\n0.173630 0.179447 0.482426 I\n0.673630 0.320553 0.517574 I\n0.826370 0.820553 0.982426 I\n0.673630 0.320553 0.982426 I\n0.826370 0.820553 0.517574 I\n0.326370 0.679447 0.482426 I\n0.173630 0.179447 0.017574 I\n0.478828 0.453998 0.750000 N\n0.021172 0.953998 0.750000 N\n0.521172 0.546002 0.250000 N\n0.978828 0.046002 0.250000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Pb",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb",
"density": 4.034752006148544,
"density_atomic": 0.04702972083197228,
"volume": 1020.6311913161112,
"volume_molar": 12.804968121150232,
"formula_full": "H24 Pb4 C4 I12 N4",
"formula_reduced": "H6PbCI3N",
"formula_anonymous": "ABCD3E6",
"energy": -210.23799846000003,
"energy_per_atom": -4.37995830125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.24599846,
"band_gap": 1.8147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.781000Z",
"spacegroup": 62
},
{
"id": "mp-1247021",
"created_at": "2022-09-04T14:46:59.482449Z",
"structure_string": "Mn2 Pb8 N8\n1.0\n6.331500 -0.069624 -0.263959\n2.255508 5.995093 -0.696189\n1.375276 1.822144 9.050804\nMn Pb N\n2 8 8\ndirect\n0.730851 0.913892 0.789613 Mn\n0.269149 0.086108 0.210387 Mn\n0.807431 0.628320 0.177385 Pb\n0.192569 0.371680 0.822615 Pb\n0.725166 0.231379 0.013532 Pb\n0.274834 0.768621 0.986468 Pb\n0.719180 0.471590 0.625241 Pb\n0.280820 0.528410 0.374759 Pb\n0.241007 0.991478 0.591725 Pb\n0.758993 0.008522 0.408275 Pb\n0.937094 0.850306 0.654685 N\n0.062906 0.149694 0.345315 N\n0.843431 0.861648 0.962813 N\n0.156569 0.138352 0.037187 N\n0.549536 0.766656 0.780239 N\n0.450464 0.233344 0.219760 N\n0.417247 0.797135 0.227773 N\n0.582753 0.202865 0.772227 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"N"
],
"chemical_system": "Mn-N-Pb",
"density": 8.812464933918031,
"density_atomic": 0.05082432495510351,
"volume": 354.16112296426155,
"volume_molar": 11.848934078946952,
"formula_full": "Mn2 Pb8 N8",
"formula_reduced": "Mn(PbN)4",
"formula_anonymous": "AB4C4",
"energy": -110.80344188,
"energy_per_atom": -6.155746771111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.91544188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7151846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.662000Z",
"spacegroup": 2
},
{
"id": "mp-1178711",
"created_at": "2022-09-04T14:46:59.482901Z",
"structure_string": "Zn2 C4 Br8 N12\n1.0\n5.814460 0.000000 0.000000\n1.541668 8.474847 0.000000\n0.981659 0.009755 14.509304\nZn C Br N\n2 4 8 12\ndirect\n0.313176 0.075719 0.281078 Zn\n0.686824 0.924281 0.718922 Zn\n0.727691 0.350545 0.387875 C\n0.272309 0.649455 0.612125 C\n0.809607 0.255914 0.049371 C\n0.190393 0.744086 0.950629 C\n0.245556 0.269360 0.159496 Br\n0.754444 0.730640 0.840504 Br\n0.299087 0.183146 0.432317 Br\n0.700913 0.816854 0.567683 Br\n0.643063 0.855403 0.242452 Br\n0.356937 0.144597 0.757548 Br\n0.125511 0.842335 0.266759 Br\n0.874489 0.157665 0.733241 Br\n0.741382 0.219888 0.423618 N\n0.258618 0.780112 0.576382 N\n0.605426 0.493571 0.348531 N\n0.394574 0.506429 0.651469 N\n0.822849 0.484428 0.351229 N\n0.177151 0.515572 0.648771 N\n0.814091 0.256352 0.133252 N\n0.185909 0.743648 0.866748 N\n0.691449 0.242902 0.966045 N\n0.308551 0.757098 0.033955 N\n0.900201 0.264394 0.954829 N\n0.099799 0.735606 0.045171 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Zn",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N-Zn",
"density": 2.290416479407572,
"density_atomic": 0.03636516095877982,
"volume": 714.9700239047805,
"volume_molar": 16.560192781289054,
"formula_full": "Zn2 C4 Br8 N12",
"formula_reduced": "ZnC2(Br2N3)2",
"formula_anonymous": "AB2C4D6",
"energy": -143.20925015,
"energy_per_atom": -5.508048082692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -134.60525015,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.964000Z",
"spacegroup": 2
}
]
}