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{
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{
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{
"id": "mp-727928",
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"structure_string": "Sb16 Cl4 O42\n1.0\n2.973428 11.951833 0.000000\n-2.973428 11.951833 0.000000\n0.000000 14.061735 15.176991\nSb Cl O\n16 4 42\ndirect\n0.497039 0.862974 0.355199 Sb\n0.862974 0.497039 0.855199 Sb\n0.502961 0.137026 0.644801 Sb\n0.137026 0.502961 0.144801 Sb\n0.233412 0.663599 0.504327 Sb\n0.663599 0.233412 0.004327 Sb\n0.766588 0.336401 0.495673 Sb\n0.336401 0.766588 0.995673 Sb\n0.097314 0.723768 0.704237 Sb\n0.723768 0.097314 0.204237 Sb\n0.902686 0.276232 0.295763 Sb\n0.276232 0.902686 0.795763 Sb\n0.428164 0.986535 0.163139 Sb\n0.986535 0.428164 0.663139 Sb\n0.571836 0.013465 0.836861 Sb\n0.013465 0.571836 0.336861 Sb\n0.938472 0.322890 0.068729 Cl\n0.322890 0.938472 0.568729 Cl\n0.061528 0.677110 0.931271 Cl\n0.677110 0.061528 0.431271 Cl\n0.190769 0.458704 0.606179 O\n0.458704 0.190769 0.106179 O\n0.809231 0.541296 0.393821 O\n0.541296 0.809231 0.893821 O\n0.471358 0.652371 0.441464 O\n0.652371 0.471358 0.941464 O\n0.528642 0.347629 0.558536 O\n0.347629 0.528642 0.058536 O\n0.885861 0.707409 0.788612 O\n0.707409 0.885861 0.288612 O\n0.114139 0.292591 0.211388 O\n0.292591 0.114139 0.711388 O\n0.217660 0.958226 0.266197 O\n0.958226 0.217660 0.766197 O\n0.782340 0.041774 0.733803 O\n0.041774 0.782340 0.233803 O\n0.028575 0.840336 0.593753 O\n0.840336 0.028575 0.093753 O\n0.971425 0.159664 0.406247 O\n0.159664 0.971425 0.906247 O\n0.612517 0.783444 0.249471 O\n0.783444 0.612517 0.749471 O\n0.387483 0.216556 0.750529 O\n0.216556 0.387483 0.250529 O\n0.831788 0.297057 0.077401 O\n0.297057 0.831788 0.577401 O\n0.168212 0.702943 0.922599 O\n0.702943 0.168212 0.422599 O\n0.481087 0.914923 0.483023 O\n0.914923 0.481087 0.983023 O\n0.518913 0.085077 0.516977 O\n0.085077 0.518913 0.016977 O\n0.808493 0.428231 0.139236 O\n0.428231 0.808493 0.639236 O\n0.191507 0.571769 0.860764 O\n0.571769 0.191507 0.360764 O\n0.187575 0.091019 0.072288 O\n0.091019 0.187575 0.572288 O\n0.812425 0.908981 0.927712 O\n0.908981 0.812425 0.427712 O\n0.241583 0.758417 0.250000 O\n0.758417 0.241583 0.750000 O\n",
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"id": "mp-644442",
"created_at": "2022-09-04T14:46:58.371611Z",
"structure_string": "Sn2 H4 N4 O6 F4\n1.0\n2.611881 7.698473 0.000000\n-2.611881 7.698473 0.000000\n0.000000 2.248503 6.395068\nSn H N O F\n2 4 4 6 4\ndirect\n0.993107 0.093063 0.224483 Sn\n0.906937 0.006893 0.775517 Sn\n0.329335 0.432383 0.113283 H\n0.567617 0.670665 0.886717 H\n0.188273 0.334039 0.167408 H\n0.665961 0.811727 0.832592 H\n0.256280 0.375480 0.224598 N\n0.624520 0.743720 0.775402 N\n0.548208 0.699333 0.387442 N\n0.300667 0.451792 0.612558 N\n0.478507 0.665877 0.265311 O\n0.334123 0.521493 0.734689 O\n0.366597 0.923836 0.456832 O\n0.076164 0.633403 0.543168 O\n0.789578 0.501647 0.426035 O\n0.498353 0.210422 0.573965 O\n0.175998 0.824002 0.000000 F\n0.711731 0.288269 0.000000 F\n0.107877 0.236832 0.028230 F\n0.763168 0.892123 0.971770 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sn",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Sn",
"density": 3.0312550740583544,
"density_atomic": 0.0777672704815058,
"volume": 257.1776002445179,
"volume_molar": 7.743798544957487,
"formula_full": "Sn2 H4 N4 O6 F4",
"formula_reduced": "SnH2N2O3F2",
"formula_anonymous": "AB2C2D2E3",
"energy": -109.10399705,
"energy_per_atom": -5.4551998525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.13399705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9758696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.401000Z",
"spacegroup": 5
},
{
"id": "mp-1186845",
"created_at": "2022-09-04T14:46:58.372687Z",
"structure_string": "Pu1 Mg16 Al12\n1.0\n5.309657 -7.636166 0.000000\n5.309657 7.636166 0.000000\n-5.672414 0.000000 7.370700\nPu Mg Al\n1 16 12\ndirect\n0.626363 0.626363 0.626363 Pu\n0.343162 0.002935 0.002935 Mg\n0.279734 0.682969 0.682969 Mg\n0.998405 0.998405 0.998405 Mg\n0.724438 0.393884 0.393884 Mg\n0.998416 0.609128 0.309309 Mg\n0.609128 0.309309 0.998416 Mg\n0.393884 0.724438 0.393884 Mg\n0.002936 0.343162 0.002935 Mg\n0.309309 0.998416 0.609128 Mg\n0.682969 0.682969 0.279734 Mg\n0.682969 0.279734 0.682969 Mg\n0.309309 0.609128 0.998416 Mg\n0.002935 0.002935 0.343162 Mg\n0.393884 0.393884 0.724438 Mg\n0.609128 0.998416 0.309309 Mg\n0.998416 0.309309 0.609128 Mg\n0.830130 0.191108 0.191108 Al\n0.195264 0.376396 0.376396 Al\n0.992294 0.810960 0.633852 Al\n0.376396 0.376396 0.195264 Al\n0.633852 0.992294 0.810960 Al\n0.810960 0.992294 0.633852 Al\n0.191108 0.191108 0.830130 Al\n0.191108 0.830130 0.191108 Al\n0.810960 0.633852 0.992294 Al\n0.633852 0.810960 0.992294 Al\n0.376396 0.195264 0.376396 Al\n0.992294 0.633852 0.810960 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pu",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Pu",
"density": 2.657819338035545,
"density_atomic": 0.04851962543544332,
"volume": 597.6962876307709,
"volume_molar": 12.411762675317068,
"formula_full": "Pu1 Mg16 Al12",
"formula_reduced": "Pu(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -86.19151799,
"energy_per_atom": -2.97212131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.19151799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.024222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.432000Z",
"spacegroup": 160
}
]
}