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{
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"formula_full": "Sn8 H40 C16 N8 O36 F8",
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"energy": -729.82798203,
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},
{
"id": "mp-1210434",
"created_at": "2022-09-04T14:42:25.183390Z",
"structure_string": "Re12 Pb6 C4 S4 N8 O52\n1.0\n16.338482 0.000000 0.000000\n0.000000 16.338482 0.000000\n0.000000 0.000000 6.026038\nRe Pb C S N O\n12 6 4 4 8 52\ndirect\n0.025614 0.819388 0.469157 Re\n0.974386 0.180612 0.469157 Re\n0.180612 0.025614 0.530843 Re\n0.474386 0.319388 0.530843 Re\n0.819388 0.974386 0.530843 Re\n0.525614 0.680612 0.530843 Re\n0.319388 0.525614 0.469157 Re\n0.680612 0.474386 0.469157 Re\n0.608510 0.891490 0.995375 Re\n0.391490 0.108510 0.995375 Re\n0.108510 0.608510 0.004625 Re\n0.891490 0.391490 0.004625 Re\n0.080744 0.419256 0.519742 Pb\n0.919256 0.580744 0.519742 Pb\n0.580744 0.080744 0.480258 Pb\n0.419256 0.919256 0.480258 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.197114 0.302886 0.012486 C\n0.802886 0.697114 0.012486 C\n0.697114 0.197114 0.987514 C\n0.302886 0.802886 0.987514 C\n0.119523 0.380477 0.014149 S\n0.880477 0.619523 0.014149 S\n0.619523 0.119523 0.985851 S\n0.380477 0.880477 0.985851 S\n0.268742 0.337035 0.012747 N\n0.731258 0.662965 0.012747 N\n0.662965 0.268742 0.987253 N\n0.231258 0.837035 0.987253 N\n0.337035 0.731258 0.987253 N\n0.768742 0.162965 0.987253 N\n0.837035 0.768742 0.012747 N\n0.162965 0.231258 0.012747 N\n0.112750 0.995511 0.321064 O\n0.887250 0.004489 0.321064 O\n0.004489 0.112750 0.678936 O\n0.387250 0.495511 0.678936 O\n0.995511 0.887250 0.678936 O\n0.612750 0.504489 0.678936 O\n0.495511 0.612750 0.321064 O\n0.504489 0.387250 0.321064 O\n0.090608 0.713185 0.003062 O\n0.909392 0.286815 0.003062 O\n0.286815 0.090608 0.996938 O\n0.409392 0.213185 0.996938 O\n0.713185 0.909392 0.996938 O\n0.590608 0.786815 0.996938 O\n0.213185 0.590608 0.003062 O\n0.786815 0.409392 0.003062 O\n0.564508 0.935492 0.753443 O\n0.435492 0.064508 0.753443 O\n0.064508 0.564508 0.246557 O\n0.935492 0.435492 0.246557 O\n0.278117 0.978747 0.490489 O\n0.721883 0.021253 0.490489 O\n0.021253 0.278117 0.509511 O\n0.221883 0.478747 0.509511 O\n0.978747 0.721883 0.509511 O\n0.778117 0.521253 0.509511 O\n0.478747 0.778117 0.490489 O\n0.521253 0.221883 0.490489 O\n0.189468 0.310532 0.503426 O\n0.810532 0.689468 0.503426 O\n0.689468 0.189468 0.496574 O\n0.310532 0.810532 0.496574 O\n0.359567 0.496314 0.211551 O\n0.640433 0.503686 0.211551 O\n0.503686 0.359567 0.788449 O\n0.140433 0.996314 0.788449 O\n0.496314 0.640433 0.788449 O\n0.859567 0.003686 0.788449 O\n0.996314 0.859567 0.211551 O\n0.003686 0.140433 0.211551 O\n0.563269 0.936731 0.235119 O\n0.436731 0.063269 0.235119 O\n0.063269 0.563269 0.764881 O\n0.936731 0.436731 0.764881 O\n0.131284 0.809798 0.477598 O\n0.868716 0.190202 0.477598 O\n0.190202 0.131284 0.522402 O\n0.368716 0.309798 0.522402 O\n0.809798 0.868716 0.522402 O\n0.631284 0.690202 0.522402 O\n0.309798 0.631284 0.477598 O\n0.690202 0.368716 0.477598 O\n",
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{
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"structure_string": "V4 Co1 H12 C2 N6 O20\n1.0\n3.746962 0.037304 -0.412561\n1.791573 -8.386494 -0.204620\n0.476456 0.015601 -18.523986\nV Co H C N O\n4 1 12 2 6 20\ndirect\n0.261955 0.898802 0.049410 V\n0.828998 0.909369 0.444436 V\n0.738045 0.101198 0.950590 V\n0.171002 0.090631 0.555564 V\n0.500000 0.500000 0.000000 Co\n0.620343 0.456308 0.201944 H\n0.811653 0.458178 0.314101 H\n0.379657 0.543692 0.798056 H\n0.188347 0.541822 0.685899 H\n0.532822 0.630206 0.150499 H\n0.801073 0.633756 0.360348 H\n0.467178 0.369794 0.849501 H\n0.198927 0.366244 0.639652 H\n0.476141 0.874769 0.210854 H\n0.677909 0.879002 0.291975 H\n0.523859 0.125231 0.789146 H\n0.322091 0.120998 0.708025 H\n0.663519 0.657014 0.254117 C\n0.336481 0.342986 0.745883 C\n0.615751 0.574646 0.196622 N\n0.784127 0.578064 0.312399 N\n0.384249 0.425354 0.803378 N\n0.215873 0.421936 0.687601 N\n0.601545 0.815147 0.252004 N\n0.398455 0.184853 0.747996 N\n0.470258 0.747106 0.739750 O\n0.692699 0.743197 0.679180 O\n0.529742 0.252894 0.260250 O\n0.307301 0.256803 0.320819 O\n0.183626 0.959836 0.133598 O\n0.849067 0.972689 0.357366 O\n0.816374 0.040164 0.866402 O\n0.150933 0.027311 0.642634 O\n0.369754 0.689794 0.053773 O\n0.903430 0.711691 0.442718 O\n0.630246 0.310206 0.946227 O\n0.096570 0.288309 0.557282 O\n0.770765 0.924199 0.021477 O\n0.294675 0.946873 0.467293 O\n0.229235 0.075801 0.978523 O\n0.705325 0.053127 0.532707 O\n0.580232 0.704860 0.621285 O\n0.419768 0.295140 0.378715 O\n0.950792 0.543752 0.968380 O\n0.049208 0.456248 0.031620 O\n",
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{
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N\n0.795962 0.826350 0.649871 N\n0.326350 0.353909 0.149871 N\n0.323521 0.853909 0.149871 N\n0.646091 0.673650 0.350129 N\n0.204038 0.173650 0.350129 N\n0.673650 0.646091 0.850129 N\n0.676479 0.146091 0.850129 N\n0.039196 0.415625 0.650923 O\n0.111727 0.915625 0.650923 O\n0.735298 0.611727 0.150923 O\n0.915625 0.111727 0.150923 O\n0.960804 0.584375 0.349077 O\n0.888273 0.084375 0.349077 O\n0.264702 0.388273 0.849077 O\n0.084375 0.888273 0.849077 O\n0.539196 0.235298 0.650923 O\n0.611727 0.735298 0.650923 O\n0.235298 0.539196 0.150923 O\n0.415625 0.039196 0.150923 O\n0.460804 0.764702 0.349077 O\n0.388273 0.264702 0.349077 O\n0.764702 0.460804 0.849077 O\n0.584375 0.960804 0.849077 O\n0.094237 0.198357 0.585374 O\n0.991137 0.698357 0.585374 O\n0.887017 0.491137 0.085374 O\n0.698357 0.991137 0.085374 O\n0.905763 0.801643 0.414626 O\n0.008863 0.301643 0.414626 O\n0.112983 0.508863 0.914626 O\n0.301643 0.008863 0.914626 O\n0.594237 0.387017 0.585374 O\n0.491137 0.887017 0.585374 O\n0.387017 0.594237 0.085374 O\n0.198357 0.094237 0.085374 O\n0.405763 0.612983 0.414626 O\n0.508863 0.112983 0.414626 O\n0.612983 0.405763 0.914626 O\n0.801643 0.905763 0.914626 O\n",
"nsites": 264,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Hg-N-O-S",
"density": 1.9305714486618288,
"density_atomic": 0.07479485507339195,
"volume": 3529.654542962237,
"volume_molar": 8.051544125716688,
"formula_full": "Hg8 H96 C96 S16 N16 O32",
"formula_reduced": "HgH12C12S2(NO2)2",
"formula_anonymous": "AB2C2D4E12F12",
"energy": -1655.33161996,
"energy_per_atom": -6.270195530151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1619.52361996,
"band_gap": 2.1789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.454000Z",
"spacegroup": 142
},
{
"id": "mp-1235998",
"created_at": "2022-09-04T14:39:27.112702Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.879101 0.353127 0.033595\n0.362182 6.204586 0.009219\n0.059068 0.020411 7.902051\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.758841 0.736270 0.191861 Li\n0.523669 0.431914 0.754394 La\n0.031938 0.084811 0.249771 La\n0.984398 0.501866 0.507084 Co\n0.541830 0.008141 0.986995 Co\n0.000280 0.499861 0.985131 Sb\n0.516814 0.993044 0.500020 Sb\n0.426205 0.511515 0.261870 Pb\n0.022386 0.962410 0.753583 Pb\n0.629970 0.001966 0.257395 O\n0.108131 0.524415 0.744694 O\n0.421351 0.045379 0.743460 O\n0.931420 0.471857 0.248131 O\n0.241066 0.837596 0.445289 O\n0.690939 0.672546 0.957408 O\n0.765368 0.195847 0.544747 O\n0.290368 0.304812 0.037042 O\n0.284157 0.276178 0.451917 O\n0.833780 0.238729 0.949293 O\n0.693752 0.698827 0.548724 O\n0.124766 0.772848 0.056190 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.241342355495205,
"density_atomic": 0.07311403449074008,
"volume": 287.2225578340867,
"volume_molar": 8.23664129868624,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.85129709,
"energy_per_atom": -6.897680813809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.33129709,
"band_gap": 0.5079000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9965161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.442000Z",
"spacegroup": 1
}
]
}